Daily Papers

Training deep networks and tuning hyperparameters on large datasets is computationally intensive. One of the primary research directions for efficient training is to reduce training costs by selecting well-generalizable subsets of training data. Compared to simple adaptive random subset selection baselines, existing intelligent subset selection approaches are not competitive due to the time-consuming subset selection step, which involves computing model-dependent gradients and feature embeddings and applies greedy maximization of submodular objectives. Our key insight is that removing the reliance on downstream model parameters enables subset selection as a pre-processing step and enables one to train multiple models at no additional cost. In this work, we propose MILO, a model-agnostic subset selection framework that decouples the subset selection from model training while enabling superior model convergence and performance by using an easy-to-hard curriculum. Our empirical results indicate that MILO can train models 3times - 10 times faster and tune hyperparameters 20times - 75 times faster than full-dataset training or tuning without compromising performance.

Learning neural subset selection tasks, such as compound selection in AI-aided drug discovery, have become increasingly pivotal across diverse applications. The existing methodologies in the field primarily concentrate on constructing models that capture the relationship between utility function values and subsets within their respective supersets. However, these approaches tend to overlook the valuable information contained within the superset when utilizing neural networks to model set functions. In this work, we address this oversight by adopting a probabilistic perspective. Our theoretical findings demonstrate that when the target value is conditioned on both the input set and subset, it is essential to incorporate an invariant sufficient statistic of the superset into the subset of interest for effective learning. This ensures that the output value remains invariant to permutations of the subset and its corresponding superset, enabling identification of the specific superset from which the subset originated. Motivated by these insights, we propose a simple yet effective information aggregation module designed to merge the representations of subsets and supersets from a permutation invariance perspective. Comprehensive empirical evaluations across diverse tasks and datasets validate the enhanced efficacy of our approach over conventional methods, underscoring the practicality and potency of our proposed strategies in real-world contexts.

We introduce MODEL SELECTOR, a framework for label-efficient selection of pretrained classifiers. Given a pool of unlabeled target data, MODEL SELECTOR samples a small subset of highly informative examples for labeling, in order to efficiently identify the best pretrained model for deployment on this target dataset. Through extensive experiments, we demonstrate that MODEL SELECTOR drastically reduces the need for labeled data while consistently picking the best or near-best performing model. Across 18 model collections on 16 different datasets, comprising over 1,500 pretrained models, MODEL SELECTOR reduces the labeling cost by up to 94.15% to identify the best model compared to the cost of the strongest baseline. Our results further highlight the robustness of MODEL SELECTOR in model selection, as it reduces the labeling cost by up to 72.41% when selecting a near-best model, whose accuracy is only within 1% of the best model.

As machine learning tasks continue to evolve, the trend has been to gather larger datasets and train increasingly larger models. While this has led to advancements in accuracy, it has also escalated computational costs to unsustainable levels. Addressing this, our work aims to strike a delicate balance between computational efficiency and model accuracy, a persisting challenge in the field. We introduce a novel method that employs core subset selection for reweighting, effectively optimizing both computational time and model performance. By focusing on a strategically selected coreset, our approach offers a robust representation, as it efficiently minimizes the influence of outliers. The re-calibrated weights are then mapped back to and propagated across the entire dataset. Our experimental results substantiate the effectiveness of this approach, underscoring its potential as a scalable and precise solution for model training.

We study the data selection problem, whose aim is to select a small representative subset of data that can be used to efficiently train a machine learning model. We present a new data selection approach based on k-means clustering and sensitivity sampling. Assuming access to an embedding representation of the data with respect to which the model loss is H\"older continuous, our approach provably allows selecting a set of ``typical'' k + 1/varepsilon^2 elements whose average loss corresponds to the average loss of the whole dataset, up to a multiplicative (1pmvarepsilon) factor and an additive varepsilon lambda Phi_k, where Phi_k represents the k-means cost for the input embeddings and lambda is the H\"older constant. We furthermore demonstrate the performance and scalability of our approach on fine-tuning foundation models and show that it outperforms state-of-the-art methods. We also show how it can be applied on linear regression, leading to a new sampling strategy that surprisingly matches the performances of leverage score sampling, while being conceptually simpler and more scalable.

Given a sample of size N, it is often useful to select a subsample of smaller size n<N to be used for statistical estimation or learning. Such a data selection step is useful to reduce the requirements of data labeling and the computational complexity of learning. We assume to be given N unlabeled samples {{boldsymbol x}_i}_{ile N}, and to be given access to a `surrogate model' that can predict labels y_i better than random guessing. Our goal is to select a subset of the samples, to be denoted by {{boldsymbol x}_i}_{iin G}, of size |G|=n<N. We then acquire labels for this set and we use them to train a model via regularized empirical risk minimization. By using a mixture of numerical experiments on real and synthetic data, and mathematical derivations under low- and high- dimensional asymptotics, we show that: (i)~Data selection can be very effective, in particular beating training on the full sample in some cases; (ii)~Certain popular choices in data selection methods (e.g. unbiased reweighted subsampling, or influence function-based subsampling) can be substantially suboptimal.

Model selection is a strategy aimed at creating accurate and robust models. A key challenge in designing these algorithms is identifying the optimal model for classifying any particular input sample. This paper addresses this challenge and proposes a novel framework for differentiable model selection integrating machine learning and combinatorial optimization. The framework is tailored for ensemble learning, a strategy that combines the outputs of individually pre-trained models, and learns to select appropriate ensemble members for a particular input sample by transforming the ensemble learning task into a differentiable selection program trained end-to-end within the ensemble learning model. Tested on various tasks, the proposed framework demonstrates its versatility and effectiveness, outperforming conventional and advanced consensus rules across a variety of settings and learning tasks.

Finetuning large language models on instruction data is crucial for enhancing pre-trained knowledge and improving instruction-following capabilities. As instruction datasets proliferate, selecting optimal data for effective training becomes increasingly important. This work addresses the question: How can we determine the optimal subset of data for effective training? While existing research often emphasizes local criteria like instance quality for subset selection, we argue that a global approach focused on data diversity is more critical. Our method employs k-means clustering to ensure the selected subset effectively represents the full dataset. We propose an iterative refinement method inspired by active learning techniques to resample instances from clusters, reassessing each cluster's importance and sampling weight in every training iteration. This approach reduces the effect of outliers and automatically filters out clusters containing low-quality data. Through extensive evaluation across natural language reasoning, general world knowledge, code and math reasoning tasks, and by fine-tuning models from various families, we observe consistent improvements, achieving a 7% increase over random selection and a 3.8% improvement over state-of-the-art sampling methods. Our work highlights the significance of diversity-first sampling when finetuning LLMs to enhance performance across a broad array of evaluation tasks. Our code is available at https://github.com/for-ai/iterative-data-selection.

When selecting data for training large-scale models, standard practice is to filter for examples that match human notions of data quality. Such filtering yields qualitatively clean datapoints that intuitively should improve model behavior. However, in practice the opposite can often happen: we find that selecting according to similarity with "high quality" data sources may not increase (and can even hurt) performance compared to randomly selecting data. To develop better methods for selecting data, we start by framing dataset selection as an optimization problem that we can directly solve for: given target tasks, a learning algorithm, and candidate data, select the subset that maximizes model performance. This framework thus avoids handpicked notions of data quality, and instead models explicitly how the learning process uses train datapoints to predict on the target tasks. Our resulting method greatly improves language model (LM) performance on both pre-specified tasks and previously unseen tasks. Specifically, choosing target tasks representative of standard LM problems and evaluating on diverse held-out benchmarks, our selected datasets provide a 2x compute multiplier over baseline methods.

Convolutional neural networks (CNNs) have been successfully applied to many recognition and learning tasks using a universal recipe; training a deep model on a very large dataset of supervised examples. However, this approach is rather restrictive in practice since collecting a large set of labeled images is very expensive. One way to ease this problem is coming up with smart ways for choosing images to be labelled from a very large collection (ie. active learning). Our empirical study suggests that many of the active learning heuristics in the literature are not effective when applied to CNNs in batch setting. Inspired by these limitations, we define the problem of active learning as core-set selection, ie. choosing set of points such that a model learned over the selected subset is competitive for the remaining data points. We further present a theoretical result characterizing the performance of any selected subset using the geometry of the datapoints. As an active learning algorithm, we choose the subset which is expected to yield best result according to our characterization. Our experiments show that the proposed method significantly outperforms existing approaches in image classification experiments by a large margin.

Current pre-trained large language models typically need instruction tuning to align with human preferences. However, instruction tuning data is often quantity-saturated due to the large volume of data collection and fast model iteration, leaving coreset data selection important but underexplored. On the other hand, existing quality-driven data selection methods such as LIMA (NeurIPS 2023 (Zhou et al., 2024)) and AlpaGasus (ICLR 2024 (Chen et al.)) generally ignore the equal importance of data diversity and complexity. In this work, we aim to design a diversity-aware data selection strategy and creatively propose using sparse autoencoders to tackle the challenge of data diversity measure. In addition, sparse autoencoders can also provide more interpretability of model behavior and explain, e.g., the surprising effectiveness of selecting the longest response (ICML 2024 (Zhao et al.)). Using effective data selection, we experimentally prove that models trained on our selected data can outperform other methods in terms of model capabilities, reduce training cost, and potentially gain more control over model behaviors.

Feature selection helps reduce data acquisition costs in ML, but the standard approach is to train models with static feature subsets. Here, we consider the dynamic feature selection (DFS) problem where a model sequentially queries features based on the presently available information. DFS is often addressed with reinforcement learning, but we explore a simpler approach of greedily selecting features based on their conditional mutual information. This method is theoretically appealing but requires oracle access to the data distribution, so we develop a learning approach based on amortized optimization. The proposed method is shown to recover the greedy policy when trained to optimality, and it outperforms numerous existing feature selection methods in our experiments, thus validating it as a simple but powerful approach for this problem.

We propose an algorithm for meta-learning that is model-agnostic, in the sense that it is compatible with any model trained with gradient descent and applicable to a variety of different learning problems, including classification, regression, and reinforcement learning. The goal of meta-learning is to train a model on a variety of learning tasks, such that it can solve new learning tasks using only a small number of training samples. In our approach, the parameters of the model are explicitly trained such that a small number of gradient steps with a small amount of training data from a new task will produce good generalization performance on that task. In effect, our method trains the model to be easy to fine-tune. We demonstrate that this approach leads to state-of-the-art performance on two few-shot image classification benchmarks, produces good results on few-shot regression, and accelerates fine-tuning for policy gradient reinforcement learning with neural network policies.

We propose a filtering feature selection framework that considers subsets of features as paths in a graph, where a node is a feature and an edge indicates pairwise (customizable) relations among features, dealing with relevance and redundancy principles. By two different interpretations (exploiting properties of power series of matrices and relying on Markov chains fundamentals) we can evaluate the values of paths (i.e., feature subsets) of arbitrary lengths, eventually go to infinite, from which we dub our framework Infinite Feature Selection (Inf-FS). Going to infinite allows to constrain the computational complexity of the selection process, and to rank the features in an elegant way, that is, considering the value of any path (subset) containing a particular feature. We also propose a simple unsupervised strategy to cut the ranking, so providing the subset of features to keep. In the experiments, we analyze diverse settings with heterogeneous features, for a total of 11 benchmarks, comparing against 18 widely-known comparative approaches. The results show that Inf-FS behaves better in almost any situation, that is, when the number of features to keep are fixed a priori, or when the decision of the subset cardinality is part of the process.

The equivalence of realizable and agnostic learnability is a fundamental phenomenon in learning theory. With variants ranging from classical settings like PAC learning and regression to recent trends such as adversarially robust learning, it's surprising that we still lack a unified theory; traditional proofs of the equivalence tend to be disparate, and rely on strong model-specific assumptions like uniform convergence and sample compression. In this work, we give the first model-independent framework explaining the equivalence of realizable and agnostic learnability: a three-line blackbox reduction that simplifies, unifies, and extends our understanding across a wide variety of settings. This includes models with no known characterization of learnability such as learning with arbitrary distributional assumptions and more general loss functions, as well as a host of other popular settings such as robust learning, partial learning, fair learning, and the statistical query model. More generally, we argue that the equivalence of realizable and agnostic learning is actually a special case of a broader phenomenon we call property generalization: any desirable property of a learning algorithm (e.g. noise tolerance, privacy, stability) that can be satisfied over finite hypothesis classes extends (possibly in some variation) to any learnable hypothesis class.

Given an unconditional diffusion model and a predictor for a target property of interest (e.g., a classifier), the goal of training-free guidance is to generate samples with desirable target properties without additional training. Existing methods, though effective in various individual applications, often lack theoretical grounding and rigorous testing on extensive benchmarks. As a result, they could even fail on simple tasks, and applying them to a new problem becomes unavoidably difficult. This paper introduces a novel algorithmic framework encompassing existing methods as special cases, unifying the study of training-free guidance into the analysis of an algorithm-agnostic design space. Via theoretical and empirical investigation, we propose an efficient and effective hyper-parameter searching strategy that can be readily applied to any downstream task. We systematically benchmark across 7 diffusion models on 16 tasks with 40 targets, and improve performance by 8.5% on average. Our framework and benchmark offer a solid foundation for conditional generation in a training-free manner.

Selecting a suitable training dataset is crucial for both general-domain (e.g., GPT-3) and domain-specific (e.g., Codex) language models (LMs). We formalize this data selection problem as selecting a subset of a large raw unlabeled dataset to match a desired target distribution, given some unlabeled target samples. Due to the large scale and dimensionality of the raw text data, existing methods use simple heuristics to select data that are similar to a high-quality reference corpus (e.g., Wikipedia), or leverage experts to manually curate data. Instead, we extend the classic importance resampling approach used in low-dimensions for LM data selection. Crucially, we work in a reduced feature space to make importance weight estimation tractable over the space of text. To determine an appropriate feature space, we first show that KL reduction, a data metric that measures the proximity between selected data and the target in a feature space, has high correlation with average accuracy on 8 downstream tasks (r=0.89) when computed with simple n-gram features. From this observation, we present Data Selection with Importance Resampling (DSIR), an efficient and scalable algorithm that estimates importance weights in a reduced feature space (e.g., n-gram features in our instantiation) and selects data with importance resampling according to these weights. When training general-domain models (target is Wikipedia + books), DSIR improves over random selection and heuristic filtering baselines by 2--2.5% on the GLUE benchmark. When performing continued pretraining towards a specific domain, DSIR performs comparably to expert curated data across 8 target distributions.

Model selection/optimization in conformal inference is challenging, since it may break the exchangeability between labeled and unlabeled data. We study this problem in the context of conformal selection, which uses conformal p-values to select ``interesting'' instances with large unobserved labels from a pool of unlabeled data, while controlling the FDR in finite sample. For validity, existing solutions require the model choice to be independent of the data used to construct the p-values and calibrate the selection set. However, when presented with many model choices and limited labeled data, it is desirable to (i) select the best model in a data-driven manner, and (ii) mitigate power loss due to sample splitting. This paper presents OptCS, a general framework that allows valid statistical testing (selection) after flexible data-driven model optimization. We introduce general conditions under which OptCS constructs valid conformal p-values despite substantial data reuse and handles complex p-value dependencies to maintain finite-sample FDR control via a novel multiple testing procedure. We instantiate this general recipe to propose three FDR-controlling procedures, each optimizing the models differently: (i) selecting the most powerful one among multiple pre-trained candidate models, (ii) using all data for model fitting without sample splitting, and (iii) combining full-sample model fitting and selection. We demonstrate the efficacy of our methods via simulation studies and real applications in drug discovery and alignment of large language models in radiology report generation.

Feature selection is the problem of selecting a subset of features for a machine learning model that maximizes model quality subject to a budget constraint. For neural networks, prior methods, including those based on ell_1 regularization, attention, and other techniques, typically select the entire feature subset in one evaluation round, ignoring the residual value of features during selection, i.e., the marginal contribution of a feature given that other features have already been selected. We propose a feature selection algorithm called Sequential Attention that achieves state-of-the-art empirical results for neural networks. This algorithm is based on an efficient one-pass implementation of greedy forward selection and uses attention weights at each step as a proxy for feature importance. We give theoretical insights into our algorithm for linear regression by showing that an adaptation to this setting is equivalent to the classical Orthogonal Matching Pursuit (OMP) algorithm, and thus inherits all of its provable guarantees. Our theoretical and empirical analyses offer new explanations towards the effectiveness of attention and its connections to overparameterization, which may be of independent interest.

Recent works on neural network pruning advocate that reducing the depth of the network is more effective in reducing run-time memory usage and accelerating inference latency than reducing the width of the network through channel pruning. In this regard, some recent works propose depth compression algorithms that merge convolution layers. However, the existing algorithms have a constricted search space and rely on human-engineered heuristics. In this paper, we propose a novel depth compression algorithm which targets general convolution operations. We propose a subset selection problem that replaces inefficient activation layers with identity functions and optimally merges consecutive convolution operations into shallow equivalent convolution operations for efficient end-to-end inference latency. Since the proposed subset selection problem is NP-hard, we formulate a surrogate optimization problem that can be solved exactly via two-stage dynamic programming within a few seconds. We evaluate our methods and baselines by TensorRT for a fair inference latency comparison. Our method outperforms the baseline method with higher accuracy and faster inference speed in MobileNetV2 on the ImageNet dataset. Specifically, we achieve 1.41times speed-up with 0.11\%p accuracy gain in MobileNetV2-1.0 on the ImageNet.

One-shot coreset selection aims to select a representative subset of the training data, given a pruning rate, that can later be used to train future models while retaining high accuracy. State-of-the-art coreset selection methods pick the highest importance examples based on an importance metric and are found to perform well at low pruning rates. However, at high pruning rates, they suffer from a catastrophic accuracy drop, performing worse than even random sampling. This paper explores the reasons behind this accuracy drop both theoretically and empirically. We first propose a novel metric to measure the coverage of a dataset on a specific distribution by extending the classical geometric set cover problem to a distribution cover problem. This metric helps explain why coresets selected by SOTA methods at high pruning rates perform poorly compared to random sampling because of worse data coverage. We then propose a novel one-shot coreset selection method, Coverage-centric Coreset Selection (CCS), that jointly considers overall data coverage upon a distribution as well as the importance of each example. We evaluate CCS on five datasets and show that, at high pruning rates (e.g., 90%), it achieves significantly better accuracy than previous SOTA methods (e.g., at least 19.56% higher on CIFAR10) as well as random selection (e.g., 7.04% higher on CIFAR10) and comparable accuracy at low pruning rates. We make our code publicly available at https://github.com/haizhongzheng/Coverage-centric-coreset-selection.

Machine learning models often perform poorly on subgroups that are underrepresented in the training data. Yet, little is understood on the variation in mechanisms that cause subpopulation shifts, and how algorithms generalize across such diverse shifts at scale. In this work, we provide a fine-grained analysis of subpopulation shift. We first propose a unified framework that dissects and explains common shifts in subgroups. We then establish a comprehensive benchmark of 20 state-of-the-art algorithms evaluated on 12 real-world datasets in vision, language, and healthcare domains. With results obtained from training over 10,000 models, we reveal intriguing observations for future progress in this space. First, existing algorithms only improve subgroup robustness over certain types of shifts but not others. Moreover, while current algorithms rely on group-annotated validation data for model selection, we find that a simple selection criterion based on worst-class accuracy is surprisingly effective even without any group information. Finally, unlike existing works that solely aim to improve worst-group accuracy (WGA), we demonstrate the fundamental tradeoff between WGA and other important metrics, highlighting the need to carefully choose testing metrics. Code and data are available at: https://github.com/YyzHarry/SubpopBench.

With the growing size of pre-trained models, full fine-tuning and storing all the parameters for various downstream tasks is costly and infeasible. In this paper, we propose a new parameter-efficient fine-tuning method, Gradient-based Parameter Selection (GPS), demonstrating that only tuning a few selected parameters from the pre-trained model while keeping the remainder of the model frozen can generate similar or better performance compared with the full model fine-tuning method. Different from the existing popular and state-of-the-art parameter-efficient fine-tuning approaches, our method does not introduce any additional parameters and computational costs during both the training and inference stages. Another advantage is the model-agnostic and non-destructive property, which eliminates the need for any other design specific to a particular model. Compared with the full fine-tuning, GPS achieves 3.33% (91.78% vs. 88.45%, FGVC) and 9.61% (73.1% vs. 65.57%, VTAB) improvement of the accuracy with tuning only 0.36% parameters of the pre-trained model on average over 24 image classification tasks; it also demonstrates a significant improvement of 17% and 16.8% in mDice and mIoU, respectively, on medical image segmentation task. Moreover, GPS achieves state-of-the-art performance compared with existing PEFT methods.

We study the problem of optimally projecting the transition matrix of a finite ergodic multivariate Markov chain onto a lower-dimensional state space. Specifically, we seek to construct a projected Markov chain that optimizes various information-theoretic criteria under cardinality constraints. These criteria include entropy rate, information-theoretic distance to factorizability, independence, and stationarity. We formulate these tasks as best subset selection problems over multivariate Markov chains and leverage the submodular (or supermodular) structure of the objective functions to develop efficient greedy-based algorithms with theoretical guarantees. We extend our analysis to k-submodular settings and introduce a generalized version of the distorted greedy algorithm, which may be of independent interest. Finally, we illustrate the theory and algorithms through extensive numerical experiments with publicly available code on multivariate Markov chains associated with the Bernoulli-Laplace and Curie-Weiss model.

In this paper we introduce Feature Gradients, a gradient-based search algorithm for feature selection. Our approach extends a recent result on the estimation of learnability in the sublinear data regime by showing that the calculation can be performed iteratively (i.e., in mini-batches) and in linear time and space with respect to both the number of features D and the sample size N . This, along with a discrete-to-continuous relaxation of the search domain, allows for an efficient, gradient-based search algorithm among feature subsets for very large datasets. Crucially, our algorithm is capable of finding higher-order correlations between features and targets for both the N > D and N < D regimes, as opposed to approaches that do not consider such interactions and/or only consider one regime. We provide experimental demonstration of the algorithm in small and large sample-and feature-size settings.

Instance selection (IS) is important in machine learning for reducing dataset size while keeping key characteristics. Current IS methods often struggle with capturing complex relationships in high-dimensional spaces and scale with large datasets. This paper introduces a graph attention-based instance selection (GAIS) method that uses attention mechanisms to identify informative instances through their structural relationships in graph representations. We present two approaches for scalable graph construction: a distance-based mini-batch sampling technique that reduces computation through strategic batch processing, and a hierarchical hashing approach that allows for efficient similarity computation through random projections. The mini-batch approach keeps class distributions through stratified sampling, while the hierarchical hashing method captures relationships at multiple granularities through single-level, multi-level, and multi-view variants. Experiments across 39 datasets show that GAIS achieves reduction rates above 96\% while maintaining or improving model performance relative to state-of-the-art IS methods. The findings shows that the distance-based mini-batch approach offers an optimal balance of efficiency and effectiveness for large-scale datasets, while multi-view variants provide superior performance for complex, high-dimensional data, demonstrating that attention-based importance scoring can effectively identify instances crucial for maintaining decision boundaries without requiring exhaustive pairwise comparisons.

Automated model selection is often proposed to users to choose which machine learning model (or method) to apply to a given regression task. In this paper, we show that combining different regression models can yield better results than selecting a single ('best') regression model, and outline an efficient method that obtains optimally weighted convex linear combination from a heterogeneous set of regression models. More specifically, in this paper, a heuristic weight optimization, used in a preceding conference paper, is replaced by an exact optimization algorithm using convex quadratic programming. We prove convexity of the quadratic programming formulation for the straightforward formulation and for a formulation with weighted data points. The novel weight optimization is not only (more) exact but also more efficient. The methods we develop in this paper are implemented and made available via github-open source. They can be executed on commonly available hardware and offer a transparent and easy to interpret interface. The results indicate that the approach outperforms model selection methods on a range of data sets, including data sets with mixed variable type from drug discovery applications.

This paper offers a new perspective to ease the challenge of domain generalization, which involves maintaining robust results even in unseen environments. Our design focuses on the decision-making process in the final classifier layer. Specifically, we propose treating the element-wise contributions to the final results as the rationale for making a decision and representing the rationale for each sample as a matrix. For a well-generalized model, we suggest the rationale matrices for samples belonging to the same category should be similar, indicating the model relies on domain-invariant clues to make decisions, thereby ensuring robust results. To implement this idea, we introduce a rationale invariance loss as a simple regularization technique, requiring only a few lines of code. Our experiments demonstrate that the proposed approach achieves competitive results across various datasets, despite its simplicity. Code is available at https://github.com/liangchen527/RIDG.

Selecting high-quality data for pre-training is crucial in shaping the downstream task performance of language models. A major challenge lies in identifying this optimal subset, a problem generally considered intractable, thus necessitating scalable and effective heuristics. In this work, we propose a data selection method, CoLoR-Filter (Conditional Loss Reduction Filtering), which leverages an empirical Bayes-inspired approach to derive a simple and computationally efficient selection criterion based on the relative loss values of two auxiliary models. In addition to the modeling rationale, we evaluate CoLoR-Filter empirically on two language modeling tasks: (1) selecting data from C4 for domain adaptation to evaluation on Books and (2) selecting data from C4 for a suite of downstream multiple-choice question answering tasks. We demonstrate favorable scaling both as we subselect more aggressively and using small auxiliary models to select data for large target models. As one headline result, CoLoR-Filter data selected using a pair of 150m parameter auxiliary models can train a 1.2b parameter target model to match a 1.2b parameter model trained on 25b randomly selected tokens with 25x less data for Books and 11x less data for the downstream tasks. Code: https://github.com/davidbrandfonbrener/color-filter-olmo Filtered data: https://huggingface.co/datasets/davidbrandfonbrener/color-filtered-c4

Pretraining data selection has the potential to improve language model pretraining efficiency by utilizing higher-quality data from massive web data corpora. Current data selection methods, which rely on either hand-crafted rules or larger reference models, are conducted statically and do not capture the evolving data preferences during pretraining. In this paper, we introduce model-aware data selection with data influence models (MATES), where a data influence model continuously adapts to the evolving data preferences of the pretraining model and then selects the data most effective for the current pretraining progress. Specifically, we fine-tune a small data influence model to approximate oracle data preference signals collected by locally probing the pretraining model and to select data accordingly for the next pretraining stage. Experiments on Pythia and the C4 dataset demonstrate that MATES significantly outperforms random data selection on extensive downstream tasks in both zero- and few-shot settings. It doubles the gains achieved by recent data selection approaches that leverage larger reference models and reduces the total FLOPs required to reach certain performances by half. Further analysis validates the ever-changing data preferences of pretraining models and the effectiveness of our data influence models to capture them. Our code is open-sourced at https://github.com/cxcscmu/MATES.

When considering a model architecture, there are several ways to reduce its memory footprint. Historically, popular approaches included selecting smaller architectures and creating sparse networks through pruning. More recently, randomized parameter-sharing (RPS) methods have gained traction for model compression at start of training. In this paper, we comprehensively assess the trade-off between memory and accuracy across RPS, pruning techniques, and building smaller models. Our findings demonstrate that RPS, which is both data and model-agnostic, consistently outperforms/matches smaller models and all moderately informed pruning strategies, such as MAG, SNIP, SYNFLOW, and GRASP, across the entire compression range. This advantage becomes particularly pronounced in higher compression scenarios. Notably, even when compared to highly informed pruning techniques like Lottery Ticket Rewinding (LTR), RPS exhibits superior performance in high compression settings. This points out inherent capacity advantage that RPS enjoys over sparse models. Theoretically, we establish RPS as a superior technique in terms of memory-efficient representation when compared to pruning for linear models. This paper argues in favor of paradigm shift towards RPS based models. During our rigorous evaluation of RPS, we identified issues in the state-of-the-art RPS technique ROAST, specifically regarding stability (ROAST's sensitivity to initialization hyperparameters, often leading to divergence) and Pareto-continuity (ROAST's inability to recover the accuracy of the original model at zero compression). We provably address both of these issues. We refer to the modified RPS, which incorporates our improvements, as STABLE-RPS.

Clustering is a widely deployed unsupervised learning tool. Model-based clustering is a flexible framework to tackle data heterogeneity when the clusters have different shapes. Likelihood-based inference for mixture distributions often involves non-convex and high-dimensional objective functions, imposing difficult computational and statistical challenges. The classic expectation-maximization (EM) algorithm is a computationally thrifty iterative method that maximizes a surrogate function minorizing the log-likelihood of observed data in each iteration, which however suffers from bad local maxima even in the special case of the standard Gaussian mixture model with common isotropic covariance matrices. On the other hand, recent studies reveal that the unique global solution of a semidefinite programming (SDP) relaxed K-means achieves the information-theoretically sharp threshold for perfectly recovering the cluster labels under the standard Gaussian mixture model. In this paper, we extend the SDP approach to a general setting by integrating cluster labels as model parameters and propose an iterative likelihood adjusted SDP (iLA-SDP) method that directly maximizes the exact observed likelihood in the presence of data heterogeneity. By lifting the cluster assignment to group-specific membership matrices, iLA-SDP avoids centroids estimation -- a key feature that allows exact recovery under well-separateness of centroids without being trapped by their adversarial configurations. Thus iLA-SDP is less sensitive than EM to initialization and more stable on high-dimensional data. Our numeric experiments demonstrate that iLA-SDP can achieve lower mis-clustering errors over several widely used clustering methods including K-means, SDP and EM algorithms.

Sequence models are a critical component of modern NLP systems, but their predictions are difficult to explain. We consider model explanations though rationales, subsets of context that can explain individual model predictions. We find sequential rationales by solving a combinatorial optimization: the best rationale is the smallest subset of input tokens that would predict the same output as the full sequence. Enumerating all subsets is intractable, so we propose an efficient greedy algorithm to approximate this objective. The algorithm, which is called greedy rationalization, applies to any model. For this approach to be effective, the model should form compatible conditional distributions when making predictions on incomplete subsets of the context. This condition can be enforced with a short fine-tuning step. We study greedy rationalization on language modeling and machine translation. Compared to existing baselines, greedy rationalization is best at optimizing the combinatorial objective and provides the most faithful rationales. On a new dataset of annotated sequential rationales, greedy rationales are most similar to human rationales.

We consider the problem of subset selection where one is given multiple rankings of items and the goal is to select the highest ``quality'' subset. Score functions from the multiwinner voting literature have been used to aggregate rankings into quality scores for subsets. We study this setting of subset selection problems when, in addition, rankings may contain systemic or unconscious biases toward a group of items. For a general model of input rankings and biases, we show that requiring the selected subset to satisfy group fairness constraints can improve the quality of the selection with respect to unbiased rankings. Importantly, we show that for fairness constraints to be effective, different multiwinner score functions may require a drastically different number of rankings: While for some functions, fairness constraints need an exponential number of rankings to recover a close-to-optimal solution, for others, this dependency is only polynomial. This result relies on a novel notion of ``smoothness'' of submodular functions in this setting that quantifies how well a function can ``correctly'' assess the quality of items in the presence of bias. The results in this paper can be used to guide the choice of multiwinner score functions for the subset selection setting considered here; we additionally provide a tool to empirically enable this.

To develop a trustworthy AI system, which aim to identify the input regions that most influence the models decisions. The primary task of existing attribution methods lies in efficiently and accurately identifying the relationships among input-prediction interactions. Particularly when the input data is discrete, such as images, analyzing the relationship between inputs and outputs poses a significant challenge due to the combinatorial explosion. In this paper, we propose a novel and efficient black-box attribution mechanism, LiMA (Less input is More faithful for Attribution), which reformulates the attribution of important regions as an optimization problem for submodular subset selection. First, to accurately assess interactions, we design a submodular function that quantifies subset importance and effectively captures their impact on decision outcomes. Then, efficiently ranking input sub-regions by their importance for attribution, we improve optimization efficiency through a novel bidirectional greedy search algorithm. LiMA identifies both the most and least important samples while ensuring an optimal attribution boundary that minimizes errors. Extensive experiments on eight foundation models demonstrate that our method provides faithful interpretations with fewer regions and exhibits strong generalization, shows an average improvement of 36.3% in Insertion and 39.6% in Deletion. Our method also outperforms the naive greedy search in attribution efficiency, being 1.6 times faster. Furthermore, when explaining the reasons behind model prediction errors, the average highest confidence achieved by our method is, on average, 86.1% higher than that of state-of-the-art attribution algorithms. The code is available at https://github.com/RuoyuChen10/LIMA.

Recent work on mini-batch consistency (MBC) for set functions has brought attention to the need for sequentially processing and aggregating chunks of a partitioned set while guaranteeing the same output for all partitions. However, existing constraints on MBC architectures lead to models with limited expressive power. Additionally, prior work has not addressed how to deal with large sets during training when the full set gradient is required. To address these issues, we propose a Universally MBC (UMBC) class of set functions which can be used in conjunction with arbitrary non-MBC components while still satisfying MBC, enabling a wider range of function classes to be used in MBC settings. Furthermore, we propose an efficient MBC training algorithm which gives an unbiased approximation of the full set gradient and has a constant memory overhead for any set size for both train- and test-time. We conduct extensive experiments including image completion, text classification, unsupervised clustering, and cancer detection on high-resolution images to verify the efficiency and efficacy of our scalable set encoding framework. Our code is available at github.com/jeffwillette/umbc

Pre-training foundation models on large-scale datasets demonstrates exceptional performance. However, recent research questions this traditional notion, exploring whether an increase in pre-training data always leads to enhanced model performance. To address this issue, data-effective learning approaches have been introduced. However, current methods in this area lack a clear standard for sample selection. Our experiments reveal that by maximizing V-information, sample selection can be framed as an optimization problem, enabling effective improvement in model performance even with fewer samples. Under this guidance, we develop an optimal data-effective learning method (OptiDEL) to maximize V-information. The OptiDEL method generates hard samples to achieve or even exceed the performance of models trained on the full dataset while using substantially less data. We compare the OptiDEL method with state-of-the-art approaches finding that OptiDEL consistently outperforms existing approaches across different datasets, with foundation models trained on only 5% of the pre-training data surpassing the performance of those trained on the full dataset.

The goal of lifelong learning is to continuously learn from non-stationary distributions, where the non-stationarity is typically imposed by a sequence of distinct tasks. Prior works have mostly considered idealistic settings, where the identity of tasks is known at least at training. In this paper we focus on a fundamentally harder, so-called task-agnostic setting where the task identities are not known and the learning machine needs to infer them from the observations. Our algorithm, which we call TAME (Task-Agnostic continual learning using Multiple Experts), automatically detects the shift in data distributions and switches between task expert networks in an online manner. At training, the strategy for switching between tasks hinges on an extremely simple observation that for each new coming task there occurs a statistically-significant deviation in the value of the loss function that marks the onset of this new task. At inference, the switching between experts is governed by the selector network that forwards the test sample to its relevant expert network. The selector network is trained on a small subset of data drawn uniformly at random. We control the growth of the task expert networks as well as selector network by employing online pruning. Our experimental results show the efficacy of our approach on benchmark continual learning data sets, outperforming the previous task-agnostic methods and even the techniques that admit task identities at both training and testing, while at the same time using a comparable model size.

Prediction sets have recently been shown to be a promising strategy for quantifying the uncertainty of deep neural networks in a way that provides theoretical guarantees. However, existing techniques have largely targeted settings where the space of labels is simple, so prediction sets can be arbitrary subsets of labels. For structured prediction problems where the space of labels is exponential in size, even prediction sets containing a small fraction of all labels can be exponentially large. In the context of code generation, we propose a solution that considers a restricted set of prediction sets that can compactly be represented as partial programs, which are programs with portions replaced with holes. Given a trained code generation model, our algorithm leverages a programming language's abstract syntax tree to generate a set of programs such that the correct program is in the set with high-confidence. Valuable applications of our algorithm include a Codex-style code generator with holes in uncertain parts of the generated code, which provides a partial program with theoretical guarantees. We evaluate our approach on PICARD (a T5 model for SQL semantic parsing) and Codex (a GPT model for over a dozen programming languages, including Python), demonstrating that our approach generates compact PAC prediction sets. This is the first research contribution that generates PAC prediction sets for generative code models.

Model pruning is a popular approach to enable the deployment of large deep learning models on edge devices with restricted computational or storage capacities. Although sparse models achieve performance comparable to that of their dense counterparts at the level of the entire dataset, they exhibit high accuracy drops for some data sub-groups. Existing methods to mitigate this disparate impact induced by pruning (i) rely on surrogate metrics that address the problem indirectly and have limited interpretability; or (ii) scale poorly with the number of protected sub-groups in terms of computational cost. We propose a constrained optimization approach that directly addresses the disparate impact of pruning: our formulation bounds the accuracy change between the dense and sparse models, for each sub-group. This choice of constraints provides an interpretable success criterion to determine if a pruned model achieves acceptable disparity levels. Experimental results demonstrate that our technique scales reliably to problems involving large models and hundreds of protected sub-groups.

The Evidence Lower Bound (ELBO) is a quantity that plays a key role in variational inference. It can also be used as a criterion in model selection. However, though extremely popular in practice in the variational Bayes community, there has never been a general theoretic justification for selecting based on the ELBO. In this paper, we show that the ELBO maximization strategy has strong theoretical guarantees, and is robust to model misspecification while most works rely on the assumption that one model is correctly specified. We illustrate our theoretical results by an application to the selection of the number of principal components in probabilistic PCA.

In critical applications, it is vital for classifiers to defer decision-making to humans. We propose a post-hoc method that makes existing classifiers selectively abstain from predicting certain samples. Our abstaining classifier is incentivized to maintain the original accuracy for each sub-population (i.e. no harm) while achieving a set of group fairness definitions to a user specified degree. To this end, we design an Integer Programming (IP) procedure that assigns abstention decisions for each training sample to satisfy a set of constraints. To generalize the abstaining decisions to test samples, we then train a surrogate model to learn the abstaining decisions based on the IP solutions in an end-to-end manner. We analyze the feasibility of the IP procedure to determine the possible abstention rate for different levels of unfairness tolerance and accuracy constraint for achieving no harm. To the best of our knowledge, this work is the first to identify the theoretical relationships between the constraint parameters and the required abstention rate. Our theoretical results are important since a high abstention rate is often infeasible in practice due to a lack of human resources. Our framework outperforms existing methods in terms of fairness disparity without sacrificing accuracy at similar abstention rates.

We introduce a new framework for sample-efficient model evaluation that we call active testing. While approaches like active learning reduce the number of labels needed for model training, existing literature largely ignores the cost of labeling test data, typically unrealistically assuming large test sets for model evaluation. This creates a disconnect to real applications, where test labels are important and just as expensive, e.g. for optimizing hyperparameters. Active testing addresses this by carefully selecting the test points to label, ensuring model evaluation is sample-efficient. To this end, we derive theoretically-grounded and intuitive acquisition strategies that are specifically tailored to the goals of active testing, noting these are distinct to those of active learning. As actively selecting labels introduces a bias; we further show how to remove this bias while reducing the variance of the estimator at the same time. Active testing is easy to implement and can be applied to any supervised machine learning method. We demonstrate its effectiveness on models including WideResNets and Gaussian processes on datasets including Fashion-MNIST and CIFAR-100.

Model-Agnostic Meta-Learning (MAML) has become increasingly popular for training models that can quickly adapt to new tasks via one or few stochastic gradient descent steps. However, the MAML objective is significantly more difficult to optimize compared to standard non-adaptive learning (NAL), and little is understood about how much MAML improves over NAL in terms of the fast adaptability of their solutions in various scenarios. We analytically address this issue in a linear regression setting consisting of a mixture of easy and hard tasks, where hardness is related to the rate that gradient descent converges on the task. Specifically, we prove that in order for MAML to achieve substantial gain over NAL, (i) there must be some discrepancy in hardness among the tasks, and (ii) the optimal solutions of the hard tasks must be closely packed with the center far from the center of the easy tasks optimal solutions. We also give numerical and analytical results suggesting that these insights apply to two-layer neural networks. Finally, we provide few-shot image classification experiments that support our insights for when MAML should be used and emphasize the importance of training MAML on hard tasks in practice.

Data selection for fine-tuning Large Language Models (LLMs) aims to select a high-quality subset from a given candidate dataset to train a Pending Fine-tune Model (PFM) into a Selective-Enhanced Model (SEM). It can improve the model performance and accelerate the training process. Although a few surveys have investigated related works of data selection, there is a lack of comprehensive comparison between existing methods due to their various experimental settings. To address this issue, we first propose a three-stage scheme for data selection and comprehensively review existing works according to this scheme. Then, we design a unified comparing method with ratio-based efficiency indicators and ranking-based feasibility indicators to overcome the difficulty of comparing various models with diverse experimental settings. After an in-depth comparative analysis, we find that the more targeted method with data-specific and model-specific quality labels has higher efficiency, but the introduction of additional noise information should be avoided when designing selection algorithms. Finally, we summarize the trends in data selection and highlight the short-term and long-term challenges to guide future research.

Block coordinate descent (BCD) methods are widely used for large-scale numerical optimization because of their cheap iteration costs, low memory requirements, amenability to parallelization, and ability to exploit problem structure. Three main algorithmic choices influence the performance of BCD methods: the block partitioning strategy, the block selection rule, and the block update rule. In this paper we explore all three of these building blocks and propose variations for each that can significantly improve the progress made by each BCD iteration. We (i) propose new greedy block-selection strategies that guarantee more progress per iteration than the Gauss-Southwell rule; (ii) explore practical issues like how to implement the new rules when using "variable" blocks; (iii) explore the use of message-passing to compute matrix or Newton updates efficiently on huge blocks for problems with sparse dependencies between variables; and (iv) consider optimal active manifold identification, which leads to bounds on the "active-set complexity" of BCD methods and leads to superlinear convergence for certain problems with sparse solutions (and in some cases finite termination at an optimal solution). We support all of our findings with numerical results for the classic machine learning problems of least squares, logistic regression, multi-class logistic regression, label propagation, and L1-regularization.

Automating machine learning has achieved remarkable technological developments in recent years, and building an automated machine learning pipeline is now an essential task. The model ensemble is the technique of combining multiple models to get a better and more robust model. However, existing automated machine learning tends to be simplistic in handling the model ensemble, where the ensemble strategy is fixed, such as stacked generalization. There have been many techniques on different ensemble methods, especially ensemble selection, and the fixed ensemble strategy limits the upper limit of the model's performance. In this article, we present a novel framework for automated machine learning. Our framework incorporates advances in dynamic ensemble selection, and to our best knowledge, our approach is the first in the field of AutoML to search and optimize ensemble strategies. In the comparison experiments, our method outperforms the state-of-the-art automated machine learning frameworks with the same CPU time in 42 classification datasets from the OpenML platform. Ablation experiments on our framework validate the effectiveness of our proposed method.

Most positive and unlabeled data is subject to selection biases. The labeled examples can, for example, be selected from the positive set because they are easier to obtain or more obviously positive. This paper investigates how learning can be ena BHbled in this setting. We propose and theoretically analyze an empirical-risk-based method for incorporating the labeling mechanism. Additionally, we investigate under which assumptions learning is possible when the labeling mechanism is not fully understood and propose a practical method to enable this. Our empirical analysis supports the theoretical results and shows that taking into account the possibility of a selection bias, even when the labeling mechanism is unknown, improves the trained classifiers.

Few-shot learning aims to transfer the knowledge acquired from training on a diverse set of tasks to unseen tasks from the same task distribution with a limited amount of labeled data. The underlying requirement for effective few-shot generalization is to learn a good representation of the task manifold. This becomes more difficult when only a limited number of tasks are available for training. In such a few-task few-shot setting, it is beneficial to explicitly preserve the local neighborhoods from the task manifold and exploit this to generate artificial tasks for training. To this end, we introduce the notion of interval bounds from the provably robust training literature to few-shot learning. The interval bounds are used to characterize neighborhoods around the training tasks. These neighborhoods can then be preserved by minimizing the distance between a task and its respective bounds. We then use a novel strategy to artificially form new tasks for training by interpolating between the available tasks and their respective interval bounds. We apply our framework to both model-agnostic meta-learning as well as prototype-based metric-learning paradigms. The efficacy of our proposed approach is evident from the improved performance on several datasets from diverse domains compared to current methods.

Traditional fixed test sets fall short in evaluating open-ended capabilities of foundation models. To address this, we propose ONEBench(OpeN-Ended Benchmarking), a new testing paradigm that consolidates individual evaluation datasets into a unified, ever-expanding sample pool. ONEBench allows users to generate custom, open-ended evaluation benchmarks from this pool, corresponding to specific capabilities of interest. By aggregating samples across test sets, ONEBench enables the assessment of diverse capabilities beyond those covered by the original test sets, while mitigating overfitting and dataset bias. Most importantly, it frames model evaluation as a collective process of selecting and aggregating sample-level tests. The shift from task-specific benchmarks to ONEBench introduces two challenges: (1)heterogeneity and (2)incompleteness. Heterogeneity refers to the aggregation over diverse metrics, while incompleteness describes comparing models evaluated on different data subsets. To address these challenges, we explore algorithms to aggregate sparse measurements into reliable model scores. Our aggregation algorithm ensures identifiability(asymptotically recovering ground-truth scores) and rapid convergence, enabling accurate model ranking with less data. On homogenous datasets, we show our aggregation algorithm provides rankings that highly correlate with those produced by average scores. We also demonstrate robustness to ~95% of measurements missing, reducing evaluation cost by up to 20x with little-to-no change in model rankings. We introduce ONEBench-LLM for language models and ONEBench-LMM for vision-language models, unifying evaluations across these domains. Overall, we present a technique for open-ended evaluation, which can aggregate over incomplete, heterogeneous sample-level measurements to continually grow a benchmark alongside the rapidly developing foundation models.

In this article, we study the parameterized complexity of the Set Cover problem restricted to semi-ladder-free hypergraphs, a class defined by Fabianski et al. [Proceedings of STACS 2019]. We observe that two algorithms introduced by Langerman and Morin [Discrete & Computational Geometry 2005] in the context of geometric covering problems can be adapted to this setting, yielding simple FPT and kernelization algorithms for Set Cover in semi-ladder-free hypergraphs. We complement our algorithmic results with a compression lower bound for the problem, which proves the tightness of our kernelization under standard complexity-theoretic assumptions.

One of the most challenging problems facing NLP today is evaluation. Some of the most pressing issues pertain to benchmark saturation, data contamination, and diversity in the quality of test examples. To address these concerns, we propose Selection Methodology for Accurate, Reduced, and Targeted (SMART) filtering, a novel approach to select a high-quality subset of examples from existing benchmark datasets by systematically removing less informative and less challenging examples. Our approach applies three filtering criteria, removing (i) easy examples, (ii) data-contaminated examples, and (iii) examples that are similar to each other based on distance in an embedding space. We demonstrate the effectiveness of SMART on three multiple choice QA datasets, where our methodology increases efficiency by reducing dataset size by 48\% on average, while increasing Pearson correlation with rankings from ChatBot Arena, a more open-ended human evaluation setting. Our method enables us to be more efficient, whether using SMART to make new benchmarks more challenging or to revitalize older datasets, while still preserving the relative model rankings.

Data quality and diversity are key to the construction of effective instruction-tuning datasets. % With the increasing availability of open-source instruction-tuning datasets, it is advantageous to automatically select high-quality and diverse subsets from a vast amount of data. % Existing methods typically prioritize instance quality and use heuristic rules to maintain diversity. % However, this absence of a comprehensive view of the entire collection often leads to suboptimal results. % Moreover, heuristic rules generally focus on distance or clustering within the embedding space, which fails to accurately capture the intent of complex instructions in the semantic space. % To bridge this gap, we propose a unified method for quantifying the information content of datasets. This method models the semantic space by constructing a label graph and quantifies diversity based on the distribution of information within the graph. % Based on such a measurement, we further introduce an efficient sampling method that selects data samples iteratively to Maximize the Information Gain (MIG) in semantic space. % Experiments on various datasets and base models demonstrate that MIG consistently outperforms state-of-the-art methods. % Notably, the model fine-tuned with 5\% Tulu3 data sampled by MIG achieves comparable performance to the official SFT model trained on the full dataset, with improvements of +5.73\% on AlpacaEval and +6.89\% on Wildbench.

The ever-growing ecosystem of LLMs has posed a challenge in selecting the most appropriate pre-trained model to fine-tune amidst a sea of options. Given constrained resources, fine-tuning all models and making selections afterward is unrealistic. In this work, we formulate this resource-constrained selection task into predicting fine-tuning performance and illustrate its natural connection with scaling laws. Unlike pre-training, We find that the fine-tuning scaling curve includes not just the well-known "power phase" but also the previously unobserved "pre-power phase". We also explain why existing scaling laws fail to capture this phase transition phenomenon both theoretically and empirically. To address this, we introduce the concept of "pre-learned data size" into our rectified scaling law, which overcomes theoretical limitations and fits experimental results much better. By leveraging our law, we propose a novel LLM selection algorithm that selects the near-optimal model with hundreds of times less resource consumption, while other methods may provide negatively correlated selection.

Self-supervised learning (SSL) learns high-quality representations from large pools of unlabeled training data. As datasets grow larger, it becomes crucial to identify the examples that contribute the most to learning such representations. This enables efficient SSL by reducing the volume of data required. Nevertheless, quantifying the value of examples for SSL has remained an open question. In this work, we address this problem for the first time, by proving that examples that contribute the most to contrastive SSL are those that have the most similar augmentations to other examples, in expectation. We provide rigorous guarantees for the generalization performance of contrastive learning on such subsets. Through extensive experiments, we show that we can safely exclude 20% of examples from CIFAR100 and 40% from STL10 and TinyImageNet, without affecting downstream task performance. In general, subsets selected by our method outperform random subsets by over 3% across these datasets. Interestingly, we also discover the subsets that contribute the most to contrastive learning are those that contribute the least to supervised learning.

The measure of a machine learning algorithm is the difficulty of the tasks it can perform, and sufficiently difficult tasks are critical drivers of strong machine learning models. However, quantifying the generalization difficulty of machine learning benchmarks has remained challenging. We propose what is to our knowledge the first model-agnostic measure of the inherent generalization difficulty of tasks. Our inductive bias complexity measure quantifies the total information required to generalize well on a task minus the information provided by the data. It does so by measuring the fractional volume occupied by hypotheses that generalize on a task given that they fit the training data. It scales exponentially with the intrinsic dimensionality of the space over which the model must generalize but only polynomially in resolution per dimension, showing that tasks which require generalizing over many dimensions are drastically more difficult than tasks involving more detail in fewer dimensions. Our measure can be applied to compute and compare supervised learning, reinforcement learning and meta-learning generalization difficulties against each other. We show that applied empirically, it formally quantifies intuitively expected trends, e.g. that in terms of required inductive bias, MNIST < CIFAR10 < Imagenet and fully observable Markov decision processes (MDPs) < partially observable MDPs. Further, we show that classification of complex images < few-shot meta-learning with simple images. Our measure provides a quantitative metric to guide the construction of more complex tasks requiring greater inductive bias, and thereby encourages the development of more sophisticated architectures and learning algorithms with more powerful generalization capabilities.

Effective implementations of sampling-based probabilistic inference often require manually constructed, model-specific proposals. Inspired by recent progresses in meta-learning for training learning agents that can generalize to unseen environments, we propose a meta-learning approach to building effective and generalizable MCMC proposals. We parametrize the proposal as a neural network to provide fast approximations to block Gibbs conditionals. The learned neural proposals generalize to occurrences of common structural motifs across different models, allowing for the construction of a library of learned inference primitives that can accelerate inference on unseen models with no model-specific training required. We explore several applications including open-universe Gaussian mixture models, in which our learned proposals outperform a hand-tuned sampler, and a real-world named entity recognition task, in which our sampler yields higher final F1 scores than classical single-site Gibbs sampling.

Unsupervised pretraining, which learns a useful representation using a large amount of unlabeled data to facilitate the learning of downstream tasks, is a critical component of modern large-scale machine learning systems. Despite its tremendous empirical success, the rigorous theoretical understanding of why unsupervised pretraining generally helps remains rather limited -- most existing results are restricted to particular methods or approaches for unsupervised pretraining with specialized structural assumptions. This paper studies a generic framework, where the unsupervised representation learning task is specified by an abstract class of latent variable models Phi and the downstream task is specified by a class of prediction functions Psi. We consider a natural approach of using Maximum Likelihood Estimation (MLE) for unsupervised pretraining and Empirical Risk Minimization (ERM) for learning downstream tasks. We prove that, under a mild ''informative'' condition, our algorithm achieves an excess risk of mathcal{O}(mathcal{C_Phi/m} + mathcal{C_Psi/n}) for downstream tasks, where C_Phi, C_Psi are complexity measures of function classes Phi, Psi, and m, n are the number of unlabeled and labeled data respectively. Comparing to the baseline of mathcal{O}(mathcal{C_{Phi circ Psi}/n}) achieved by performing supervised learning using only the labeled data, our result rigorously shows the benefit of unsupervised pretraining when m gg n and C_{Phicirc Psi} > C_Psi. This paper further shows that our generic framework covers a wide range of approaches for unsupervised pretraining, including factor models, Gaussian mixture models, and contrastive learning.

Recent work has shown that models trained to the same objective, and which achieve similar measures of accuracy on consistent test data, may nonetheless behave very differently on individual predictions. This inconsistency is undesirable in high-stakes contexts, such as medical diagnosis and finance. We show that this inconsistent behavior extends beyond predictions to feature attributions, which may likewise have negative implications for the intelligibility of a model, and one's ability to find recourse for subjects. We then introduce selective ensembles to mitigate such inconsistencies by applying hypothesis testing to the predictions of a set of models trained using randomly-selected starting conditions; importantly, selective ensembles can abstain in cases where a consistent outcome cannot be achieved up to a specified confidence level. We prove that that prediction disagreement between selective ensembles is bounded, and empirically demonstrate that selective ensembles achieve consistent predictions and feature attributions while maintaining low abstention rates. On several benchmark datasets, selective ensembles reach zero inconsistently predicted points, with abstention rates as low 1.5%.

Weight initialization plays an important role in neural network training. Widely used initialization methods are proposed and evaluated for networks that are trained from scratch. However, the growing number of pretrained models now offers new opportunities for tackling this classical problem of weight initialization. In this work, we introduce weight selection, a method for initializing smaller models by selecting a subset of weights from a pretrained larger model. This enables the transfer of knowledge from pretrained weights to smaller models. Our experiments demonstrate that weight selection can significantly enhance the performance of small models and reduce their training time. Notably, it can also be used together with knowledge distillation. Weight selection offers a new approach to leverage the power of pretrained models in resource-constrained settings, and we hope it can be a useful tool for training small models in the large-model era. Code is available at https://github.com/OscarXZQ/weight-selection.

We propose TAROT, a targeted data selection framework grounded in optimal transport theory. Previous targeted data selection methods primarily rely on influence-based greedy heuristics to enhance domain-specific performance. While effective on limited, unimodal data (i.e., data following a single pattern), these methods struggle as target data complexity increases. Specifically, in multimodal distributions, these heuristics fail to account for multiple inherent patterns, leading to suboptimal data selection. This work identifies two primary factors contributing to this limitation: (i) the disproportionate impact of dominant feature components in high-dimensional influence estimation, and (ii) the restrictive linear additive assumptions inherent in greedy selection strategies. To address these challenges, TAROT incorporates whitened feature distance to mitigate dominant feature bias, providing a more reliable measure of data influence. Building on this, TAROT uses whitened feature distance to quantify and minimize the optimal transport distance between the selected data and target domains. Notably, this minimization also facilitates the estimation of optimal selection ratios. We evaluate TAROT across multiple tasks, including semantic segmentation, motion prediction, and instruction tuning. Results consistently show that TAROT outperforms state-of-the-art methods, highlighting its versatility across various deep learning tasks. Code is available at https://github.com/vita-epfl/TAROT.

Traditionally, data selection has been studied in settings where all samples from prospective sources are fully revealed to a machine learning developer. However, in practical data exchange scenarios, data providers often reveal only a limited subset of samples before an acquisition decision is made. Recently, there have been efforts to fit scaling laws that predict model performance at any size and data source composition using the limited available samples. However, these scaling functions are black-box, computationally expensive to fit, highly susceptible to overfitting, or/and difficult to optimize for data selection. This paper proposes a framework called <projektor>, which predicts model performance and supports data selection decisions based on partial samples of prospective data sources. Our approach distinguishes itself from existing work by introducing a novel *two-stage* performance inference process. In the first stage, we leverage the Optimal Transport distance to predict the model's performance for any data mixture ratio within the range of disclosed data sizes. In the second stage, we extrapolate the performance to larger undisclosed data sizes based on a novel parameter-free mapping technique inspired by neural scaling laws. We further derive an efficient gradient-based method to select data sources based on the projected model performance. Evaluation over a diverse range of applications demonstrates that <projektor> significantly improves existing performance scaling approaches in terms of both the accuracy of performance inference and the computation costs associated with constructing the performance predictor. Also, <projektor> outperforms by a wide margin in data selection effectiveness compared to a range of other off-the-shelf solutions.

In domains ranging from computer vision to natural language processing, machine learning models have been shown to exhibit stark disparities, often performing worse for members of traditionally underserved groups. One factor contributing to these performance gaps is a lack of representation in the data the models are trained on. It is often unclear, however, how to operationalize representativeness in specific applications. Here we formalize the problem of creating equitable training datasets, and propose a statistical framework for addressing this problem. We consider a setting where a model builder must decide how to allocate a fixed data collection budget to gather training data from different subgroups. We then frame dataset creation as a constrained optimization problem, in which one maximizes a function of group-specific performance metrics based on (estimated) group-specific learning rates and costs per sample. This flexible approach incorporates preferences of model-builders and other stakeholders, as well as the statistical properties of the learning task. When data collection decisions are made sequentially, we show that under certain conditions this optimization problem can be efficiently solved even without prior knowledge of the learning rates. To illustrate our approach, we conduct a simulation study of polygenic risk scores on synthetic genomic data -- an application domain that often suffers from non-representative data collection. We find that our adaptive sampling strategy outperforms several common data collection heuristics, including equal and proportional sampling, demonstrating the value of strategic dataset design for building equitable models.

A major barrier to deploying current machine learning models lies in their non-reliability to dataset shifts. To resolve this problem, most existing studies attempted to transfer stable information to unseen environments. Particularly, independent causal mechanisms-based methods proposed to remove mutable causal mechanisms via the do-operator. Compared to previous methods, the obtained stable predictors are more effective in identifying stable information. However, a key question remains: which subset of this whole stable information should the model transfer, in order to achieve optimal generalization ability? To answer this question, we present a comprehensive minimax analysis from a causal perspective. Specifically, we first provide a graphical condition for the whole stable set to be optimal. When this condition fails, we surprisingly find with an example that this whole stable set, although can fully exploit stable information, is not the optimal one to transfer. To identify the optimal subset under this case, we propose to estimate the worst-case risk with a novel optimization scheme over the intervention functions on mutable causal mechanisms. We then propose an efficient algorithm to search for the subset with minimal worst-case risk, based on a newly defined equivalence relation between stable subsets. Compared to the exponential cost of exhaustively searching over all subsets, our searching strategy enjoys a polynomial complexity. The effectiveness and efficiency of our methods are demonstrated on synthetic data and the diagnosis of Alzheimer's disease.

In this paper, we introduce the idea of decomposing the residuals of regression with respect to the data instances instead of features. This allows us to determine the effects of each individual instance on the model and each other, and in doing so makes for a model-agnostic method of identifying instances of interest. In doing so, we can also determine the appropriateness of the model and data in the wider context of a given study. The paper focuses on the possible applications that such a framework brings to the relatively unexplored field of instance analysis in the context of Explainable AI tasks.

This work investigates the selection of high-quality pre-training data from massive corpora to enhance LMs' capabilities for downstream usage. We formulate data selection as a generalized Optimal Control problem, which can be solved theoretically by Pontryagin's Maximum Principle (PMP), yielding a set of necessary conditions that characterize the relationship between optimal data selection and LM training dynamics. Based on these theoretical results, we introduce PMP-based Data Selection (PDS), a framework that approximates optimal data selection by solving the PMP conditions. In our experiments, we adopt PDS to select data from CommmonCrawl and show that the PDS-selected corpus accelerates the learning of LMs and constantly boosts their performance on a wide range of downstream tasks across various model sizes. Moreover, the benefits of PDS extend to ~400B models trained on ~10T tokens, as evidenced by the extrapolation of the test loss curves according to the Scaling Laws. PDS also improves data utilization when the pre-training data is limited, by reducing the data demand by 1.8 times, which mitigates the quick exhaustion of available web-crawled corpora. Our code, data, and model checkpoints can be found in https://github.com/microsoft/LMOps/tree/main/data_selection.

Dynamic feature selection, where we sequentially query features to make accurate predictions with a minimal budget, is a promising paradigm to reduce feature acquisition costs and provide transparency into a model's predictions. The problem is challenging, however, as it requires both predicting with arbitrary feature sets and learning a policy to identify valuable selections. Here, we take an information-theoretic perspective and prioritize features based on their mutual information with the response variable. The main challenge is implementing this policy, and we design a new approach that estimates the mutual information in a discriminative rather than generative fashion. Building on our approach, we then introduce several further improvements: allowing variable feature budgets across samples, enabling non-uniform feature costs, incorporating prior information, and exploring modern architectures to handle partial inputs. Our experiments show that our method provides consistent gains over recent methods across a variety of datasets.

Our goal is to assess if AutoML system changes - i.e., to the search space or hyperparameter optimization - will improve the final model's performance on production tasks. However, we cannot test the changes on production tasks. Instead, we only have access to limited descriptors about tasks that our AutoML system previously executed, like the number of data points or features. We also have a set of development tasks to test changes, ex., sampled from OpenML with no usage constraints. However, the development and production task distributions are different leading us to pursue changes that only improve development and not production. This paper proposes a method to leverage descriptor information about AutoML production tasks to select a filtered subset of the most relevant development tasks. Empirical studies show that our filtering strategy improves the ability to assess AutoML system changes on holdout tasks with different distributions than development.

Cross-validation is the de facto standard for predictive model evaluation and selection. In proper use, it provides an unbiased estimate of a model's predictive performance. However, data sets often undergo various forms of data-dependent preprocessing, such as mean-centering, rescaling, dimensionality reduction, and outlier removal. It is often believed that such preprocessing stages, if done in an unsupervised manner (that does not incorporate the class labels or response values) are generally safe to do prior to cross-validation. In this paper, we study three commonly-practiced preprocessing procedures prior to a regression analysis: (i) variance-based feature selection; (ii) grouping of rare categorical features; and (iii) feature rescaling. We demonstrate that unsupervised preprocessing can, in fact, introduce a substantial bias into cross-validation estimates and potentially hurt model selection. This bias may be either positive or negative and its exact magnitude depends on all the parameters of the problem in an intricate manner. Further research is needed to understand the real-world impact of this bias across different application domains, particularly when dealing with small sample sizes and high-dimensional data.

The Open Images Dataset contains approximately 9 million images and is a widely accepted dataset for computer vision research. As is common practice for large datasets, the annotations are not exhaustive, with bounding boxes and attribute labels for only a subset of the classes in each image. In this paper, we present a new set of annotations on a subset of the Open Images dataset called the MIAP (More Inclusive Annotations for People) subset, containing bounding boxes and attributes for all of the people visible in those images. The attributes and labeling methodology for the MIAP subset were designed to enable research into model fairness. In addition, we analyze the original annotation methodology for the person class and its subclasses, discussing the resulting patterns in order to inform future annotation efforts. By considering both the original and exhaustive annotation sets, researchers can also now study how systematic patterns in training annotations affect modeling.

The correct use of model evaluation, model selection, and algorithm selection techniques is vital in academic machine learning research as well as in many industrial settings. This article reviews different techniques that can be used for each of these three subtasks and discusses the main advantages and disadvantages of each technique with references to theoretical and empirical studies. Further, recommendations are given to encourage best yet feasible practices in research and applications of machine learning. Common methods such as the holdout method for model evaluation and selection are covered, which are not recommended when working with small datasets. Different flavors of the bootstrap technique are introduced for estimating the uncertainty of performance estimates, as an alternative to confidence intervals via normal approximation if bootstrapping is computationally feasible. Common cross-validation techniques such as leave-one-out cross-validation and k-fold cross-validation are reviewed, the bias-variance trade-off for choosing k is discussed, and practical tips for the optimal choice of k are given based on empirical evidence. Different statistical tests for algorithm comparisons are presented, and strategies for dealing with multiple comparisons such as omnibus tests and multiple-comparison corrections are discussed. Finally, alternative methods for algorithm selection, such as the combined F-test 5x2 cross-validation and nested cross-validation, are recommended for comparing machine learning algorithms when datasets are small.

We develop a rigorous mathematical analysis of zero-shot learning with attributes. In this setting, the goal is to label novel classes with no training data, only detectors for attributes and a description of how those attributes are correlated with the target classes, called the class-attribute matrix. We develop the first non-trivial lower bound on the worst-case error of the best map from attributes to classes for this setting, even with perfect attribute detectors. The lower bound characterizes the theoretical intrinsic difficulty of the zero-shot problem based on the available information -- the class-attribute matrix -- and the bound is practically computable from it. Our lower bound is tight, as we show that we can always find a randomized map from attributes to classes whose expected error is upper bounded by the value of the lower bound. We show that our analysis can be predictive of how standard zero-shot methods behave in practice, including which classes will likely be confused with others.

Combinatorial optimization (CO) is naturally discrete, making machine learning based on differentiable optimization inapplicable. Karalias & Loukas (2020) adapted the probabilistic method to incorporate CO into differentiable optimization. Their work ignited the research on unsupervised learning for CO, composed of two main components: probabilistic objectives and derandomization. However, each component confronts unique challenges. First, deriving objectives under various conditions (e.g., cardinality constraints and minimum) is nontrivial. Second, the derandomization process is underexplored, and the existing derandomization methods are either random sampling or naive rounding. In this work, we aim to tackle prevalent (i.e., commonly involved) conditions in unsupervised CO. First, we concretize the targets for objective construction and derandomization with theoretical justification. Then, for various conditions commonly involved in different CO problems, we derive nontrivial objectives and derandomization to meet the targets. Finally, we apply the derivations to various CO problems. Via extensive experiments on synthetic and real-world graphs, we validate the correctness of our derivations and show our empirical superiority w.r.t. both optimization quality and speed.

With contributions from the open-source community, a vast amount of instruction tuning (IT) data has emerged. Given the significant resource allocation required for training and evaluating models, it is advantageous to have an efficient method for selecting high-quality IT data. However, existing methods for instruction data selection have limitations such as relying on fragile external APIs, being affected by biases in GPT models, or reducing the diversity of the selected instruction dataset. In this paper, we propose an industrial-friendly, expert-aligned and diversity-preserved instruction data selection method: Clustering and Ranking (CaR). CaR employs a two-step process: first, it ranks instruction pairs using a high-accuracy (84.25%) scoring model aligned with expert preferences; second, it preserves dataset diversity through clustering. In our experiment, CaR efficiently selected a mere 1.96% of Alpaca's IT data, yet the resulting AlpaCaR model surpassed Alpaca's performance by an average of 32.1% in GPT-4 evaluations. Moreover, we find that data selecting is a consistent paradigm whether the pre-trained model is more capable or the model parameters scaling up. Our approach employs compact models with 550M parameters and incurs just 11.2% of the financial outlay of current methods, enhancing its industrial deployability.

Major complications arise from the recent increase in the amount of high-dimensional data, including high computational costs and memory requirements. Feature selection, which identifies the most relevant and informative attributes of a dataset, has been introduced as a solution to this problem. Most of the existing feature selection methods are computationally inefficient; inefficient algorithms lead to high energy consumption, which is not desirable for devices with limited computational and energy resources. In this paper, a novel and flexible method for unsupervised feature selection is proposed. This method, named QuickSelection, introduces the strength of the neuron in sparse neural networks as a criterion to measure the feature importance. This criterion, blended with sparsely connected denoising autoencoders trained with the sparse evolutionary training procedure, derives the importance of all input features simultaneously. We implement QuickSelection in a purely sparse manner as opposed to the typical approach of using a binary mask over connections to simulate sparsity. It results in a considerable speed increase and memory reduction. When tested on several benchmark datasets, including five low-dimensional and three high-dimensional datasets, the proposed method is able to achieve the best trade-off of classification and clustering accuracy, running time, and maximum memory usage, among widely used approaches for feature selection. Besides, our proposed method requires the least amount of energy among the state-of-the-art autoencoder-based feature selection methods.

We study subsampling-based ridge ensembles in the proportional asymptotics regime, where the feature size grows proportionally with the sample size such that their ratio converges to a constant. By analyzing the squared prediction risk of ridge ensembles as a function of the explicit penalty lambda and the limiting subsample aspect ratio phi_s (the ratio of the feature size to the subsample size), we characterize contours in the (lambda, phi_s)-plane at any achievable risk. As a consequence, we prove that the risk of the optimal full ridgeless ensemble (fitted on all possible subsamples) matches that of the optimal ridge predictor. In addition, we prove strong uniform consistency of generalized cross-validation (GCV) over the subsample sizes for estimating the prediction risk of ridge ensembles. This allows for GCV-based tuning of full ridgeless ensembles without sample splitting and yields a predictor whose risk matches optimal ridge risk.

We propose a new localized inference algorithm for answering marginalization queries in large graphical models with the correlation decay property. Given a query variable and a large graphical model, we define a much smaller model in a local region around the query variable in the target model so that the marginal distribution of the query variable can be accurately approximated. We introduce two approximation error bounds based on the Dobrushin's comparison theorem and apply our bounds to derive a greedy expansion algorithm that efficiently guides the selection of neighbor nodes for localized inference. We verify our theoretical bounds on various datasets and demonstrate that our localized inference algorithm can provide fast and accurate approximation for large graphical models.

We develop a fast, tractable technique called Net-Trim for simplifying a trained neural network. The method is a convex post-processing module, which prunes (sparsifies) a trained network layer by layer, while preserving the internal responses. We present a comprehensive analysis of Net-Trim from both the algorithmic and sample complexity standpoints, centered on a fast, scalable convex optimization program. Our analysis includes consistency results between the initial and retrained models before and after Net-Trim application and guarantees on the number of training samples needed to discover a network that can be expressed using a certain number of nonzero terms. Specifically, if there is a set of weights that uses at most s terms that can re-create the layer outputs from the layer inputs, we can find these weights from O(slog N/s) samples, where N is the input size. These theoretical results are similar to those for sparse regression using the Lasso, and our analysis uses some of the same recently-developed tools (namely recent results on the concentration of measure and convex analysis). Finally, we propose an algorithmic framework based on the alternating direction method of multipliers (ADMM), which allows a fast and simple implementation of Net-Trim for network pruning and compression.

Real-world classifiers can benefit from the option of abstaining from predicting on samples where they have low confidence. Such abstention is particularly useful on samples which are close to the learned decision boundary, or which are outliers with respect to the training sample. These settings have been the subject of extensive but disjoint study in the selective classification (SC) and out-of-distribution (OOD) detection literature. Recent work on selective classification with OOD detection (SCOD) has argued for the unified study of these problems; however, the formal underpinnings of this problem are still nascent, and existing techniques are heuristic in nature. In this paper, we propose new plugin estimators for SCOD that are theoretically grounded, effective, and generalise existing approaches from the SC and OOD detection literature. In the course of our analysis, we formally explicate how na\"{i}ve use of existing SC and OOD detection baselines may be inadequate for SCOD. We empirically demonstrate that our approaches yields competitive SC and OOD detection performance compared to baselines from both literatures.

The acquisition of labels for supervised learning can be expensive. To improve the sample efficiency of neural network regression, we study active learning methods that adaptively select batches of unlabeled data for labeling. We present a framework for constructing such methods out of (network-dependent) base kernels, kernel transformations, and selection methods. Our framework encompasses many existing Bayesian methods based on Gaussian process approximations of neural networks as well as non-Bayesian methods. Additionally, we propose to replace the commonly used last-layer features with sketched finite-width neural tangent kernels and to combine them with a novel clustering method. To evaluate different methods, we introduce an open-source benchmark consisting of 15 large tabular regression data sets. Our proposed method outperforms the state-of-the-art on our benchmark, scales to large data sets, and works out-of-the-box without adjusting the network architecture or training code. We provide open-source code that includes efficient implementations of all kernels, kernel transformations, and selection methods, and can be used for reproducing our results.

A wide variety of model explanation approaches have been proposed in recent years, all guided by very different rationales and heuristics. In this paper, we take a new route and cast interpretability as a statistical inference problem. We propose a general deep probabilistic model designed to produce interpretable predictions. The model parameters can be learned via maximum likelihood, and the method can be adapted to any predictor network architecture and any type of prediction problem. Our method is a case of amortized interpretability models, where a neural network is used as a selector to allow for fast interpretation at inference time. Several popular interpretability methods are shown to be particular cases of regularised maximum likelihood for our general model. We propose new datasets with ground truth selection which allow for the evaluation of the features importance map. Using these datasets, we show experimentally that using multiple imputation provides more reasonable interpretations.

In deep learning, performance is strongly affected by the choice of architecture and hyperparameters. While there has been extensive work on automatic hyperparameter optimization for simple spaces, complex spaces such as the space of deep architectures remain largely unexplored. As a result, the choice of architecture is done manually by the human expert through a slow trial and error process guided mainly by intuition. In this paper we describe a framework for automatically designing and training deep models. We propose an extensible and modular language that allows the human expert to compactly represent complex search spaces over architectures and their hyperparameters. The resulting search spaces are tree-structured and therefore easy to traverse. Models can be automatically compiled to computational graphs once values for all hyperparameters have been chosen. We can leverage the structure of the search space to introduce different model search algorithms, such as random search, Monte Carlo tree search (MCTS), and sequential model-based optimization (SMBO). We present experiments comparing the different algorithms on CIFAR-10 and show that MCTS and SMBO outperform random search. In addition, these experiments show that our framework can be used effectively for model discovery, as it is possible to describe expressive search spaces and discover competitive models without much effort from the human expert. Code for our framework and experiments has been made publicly available.

Partial label learning (PLL) aims to train multiclass classifiers from the examples each annotated with a set of candidate labels where a fixed but unknown candidate label is correct. In the last few years, the instance-independent generation process of candidate labels has been extensively studied, on the basis of which many theoretical advances have been made in PLL. Nevertheless, the candidate labels are always instance-dependent in practice and there is no theoretical guarantee that the model trained on the instance-dependent PLL examples can converge to an ideal one. In this paper, a theoretically grounded and practically effective approach named POP, i.e. PrOgressive Purification for instance-dependent partial label learning, is proposed. Specifically, POP updates the learning model and purifies each candidate label set progressively in every epoch. Theoretically, we prove that POP enlarges the region appropriately fast where the model is reliable, and eventually approximates the Bayes optimal classifier with mild assumptions. Technically, POP is flexible with arbitrary PLL losses and could improve the performance of the previous PLL losses in the instance-dependent case. Experiments on the benchmark datasets and the real-world datasets validate the effectiveness of the proposed method.

In this article, we introduce a new parameterized family of topological invariants, taking the form of candidate decompositions, for multi-parameter persistence modules. We prove that our candidate decompositions are controllable approximations: when restricting to modules that can be decomposed into interval summands, we establish theoretical results about the approximation error between our candidate decompositions and the true underlying module in terms of the standard interleaving and bottleneck distances. Moreover, even when the underlying module does not admit such a decomposition, our candidate decompositions are nonetheless stable invariants; small perturbations in the underlying module lead to small perturbations in the candidate decomposition. Then, we introduce MMA (Multipersistence Module Approximation): an algorithm for computing stable instances of such invariants, which is based on fibered barcodes and exact matchings, two constructions that stem from the theory of single-parameter persistence. By design, MMA can handle an arbitrary number of filtrations, and has bounded complexity and running time. Finally, we present empirical evidence validating the generalization capabilities and running time speed-ups of MMA on several data sets.

We study the problem of adaptively identifying patient subpopulations that benefit from a given treatment during a confirmatory clinical trial. This type of adaptive clinical trial has been thoroughly studied in biostatistics, but has been allowed only limited adaptivity so far. Here, we aim to relax classical restrictions on such designs and investigate how to incorporate ideas from the recent machine learning literature on adaptive and online experimentation to make trials more flexible and efficient. We find that the unique characteristics of the subpopulation selection problem -- most importantly that (i) one is usually interested in finding subpopulations with any treatment benefit (and not necessarily the single subgroup with largest effect) given a limited budget and that (ii) effectiveness only has to be demonstrated across the subpopulation on average -- give rise to interesting challenges and new desiderata when designing algorithmic solutions. Building on these findings, we propose AdaGGI and AdaGCPI, two meta-algorithms for subpopulation construction. We empirically investigate their performance across a range of simulation scenarios and derive insights into their (dis)advantages across different settings.

There often is a dilemma between ease of optimization and robust out-of-distribution (OoD) generalization. For instance, many OoD methods rely on penalty terms whose optimization is challenging. They are either too strong to optimize reliably or too weak to achieve their goals. We propose to initialize the networks with a rich representation containing a palette of potentially useful features, ready to be used by even simple models. On the one hand, a rich representation provides a good initialization for the optimizer. On the other hand, it also provides an inductive bias that helps OoD generalization. Such a representation is constructed with the Rich Feature Construction (RFC) algorithm, also called the Bonsai algorithm, which consists of a succession of training episodes. During discovery episodes, we craft a multi-objective optimization criterion and its associated datasets in a manner that prevents the network from using the features constructed in the previous iterations. During synthesis episodes, we use knowledge distillation to force the network to simultaneously represent all the previously discovered features. Initializing the networks with Bonsai representations consistently helps six OoD methods achieve top performance on ColoredMNIST benchmark. The same technique substantially outperforms comparable results on the Wilds Camelyon17 task, eliminates the high result variance that plagues other methods, and makes hyperparameter tuning and model selection more reliable.

Figuring out which Pre-Trained Model (PTM) from a model zoo fits the target task is essential to take advantage of plentiful model resources. With the availability of numerous heterogeneous PTMs from diverse fields, efficiently selecting the most suitable PTM is challenging due to the time-consuming costs of carrying out forward or backward passes over all PTMs. In this paper, we propose Model Spider, which tokenizes both PTMs and tasks by summarizing their characteristics into vectors to enable efficient PTM selection. By leveraging the approximated performance of PTMs on a separate set of training tasks, Model Spider learns to construct tokens and measure the fitness score between a model-task pair via their tokens. The ability to rank relevant PTMs higher than others generalizes to new tasks. With the top-ranked PTM candidates, we further learn to enrich task tokens with their PTM-specific semantics to re-rank the PTMs for better selection. Model Spider balances efficiency and selection ability, making PTM selection like a spider preying on a web. Model Spider demonstrates promising performance in various configurations of model zoos.

The popularity and widespread use of pruning and quantization is driven by the severe resource constraints of deploying deep neural networks to environments with strict latency, memory and energy requirements. These techniques achieve high levels of compression with negligible impact on top-line metrics (top-1 and top-5 accuracy). However, overall accuracy hides disproportionately high errors on a small subset of examples; we call this subset Compression Identified Exemplars (CIE). We further establish that for CIE examples, compression amplifies existing algorithmic bias. Pruning disproportionately impacts performance on underrepresented features, which often coincides with considerations of fairness. Given that CIE is a relatively small subset but a great contributor of error in the model, we propose its use as a human-in-the-loop auditing tool to surface a tractable subset of the dataset for further inspection or annotation by a domain expert. We provide qualitative and quantitative support that CIE surfaces the most challenging examples in the data distribution for human-in-the-loop auditing.

Subgraph GNNs are provably expressive neural architectures that learn graph representations from sets of subgraphs. Unfortunately, their applicability is hampered by the computational complexity associated with performing message passing on many subgraphs. In this paper, we consider the problem of learning to select a small subset of the large set of possible subgraphs in a data-driven fashion. We first motivate the problem by proving that there are families of WL-indistinguishable graphs for which there exist efficient subgraph selection policies: small subsets of subgraphs that can already identify all the graphs within the family. We then propose a new approach, called Policy-Learn, that learns how to select subgraphs in an iterative manner. We prove that, unlike popular random policies and prior work addressing the same problem, our architecture is able to learn the efficient policies mentioned above. Our experimental results demonstrate that Policy-Learn outperforms existing baselines across a wide range of datasets.

A major factor in the recent success of large language models is the use of enormous and ever-growing text datasets for unsupervised pre-training. However, naively training a model on all available data may not be optimal (or feasible), as the quality of available text data can vary. Filtering out data can also decrease the carbon footprint and financial costs of training models by reducing the amount of training required. Data selection methods aim to determine which candidate data points to include in the training dataset and how to appropriately sample from the selected data points. The promise of improved data selection methods has caused the volume of research in the area to rapidly expand. However, because deep learning is mostly driven by empirical evidence and experimentation on large-scale data is expensive, few organizations have the resources for extensive data selection research. Consequently, knowledge of effective data selection practices has become concentrated within a few organizations, many of which do not openly share their findings and methodologies. To narrow this gap in knowledge, we present a comprehensive review of existing literature on data selection methods and related research areas, providing a taxonomy of existing approaches. By describing the current landscape of research, this work aims to accelerate progress in data selection by establishing an entry point for new and established researchers. Additionally, throughout this review we draw attention to noticeable holes in the literature and conclude the paper by proposing promising avenues for future research.

The proliferation of pretrained models, as a result of advancements in pretraining techniques, has led to the emergence of a vast zoo of publicly available models. Effectively utilizing these resources to obtain models with robust out-of-distribution generalization capabilities for downstream tasks has become a crucial area of research. Previous research has primarily focused on identifying the most powerful models within the model zoo, neglecting to fully leverage the diverse inductive biases contained within. This paper argues that the knowledge contained in weaker models is valuable and presents a method for leveraging the diversity within the model zoo to improve out-of-distribution generalization capabilities. Specifically, we investigate the behaviors of various pretrained models across different domains of downstream tasks by characterizing the variations in their encoded representations in terms of two dimensions: diversity shift and correlation shift. This characterization enables us to propose a new algorithm for integrating diverse pretrained models, not limited to the strongest models, in order to achieve enhanced out-of-distribution generalization performance. Our proposed method demonstrates state-of-the-art empirical results on a variety of datasets, thus validating the benefits of utilizing diverse knowledge.

Selecting high-quality training data from a larger pool is a crucial step when instruction-tuning language models, as carefully curated datasets often produce models that outperform those trained on much larger, noisier datasets. Automated data selection approaches for instruction-tuning are typically tested by selecting small datasets (roughly 10k samples) from small pools (100-200k samples). However, popular deployed instruction-tuned models often train on hundreds of thousands to millions of samples, subsampled from even larger data pools. We present a systematic study of how well data selection methods scale to these settings, selecting up to 2.5M samples from pools of up to 5.8M samples and evaluating across 7 diverse tasks. We show that many recently proposed methods fall short of random selection in this setting (while using more compute), and even decline in performance when given access to larger pools of data to select over. However, we find that a variant of representation-based data selection (RDS+), which uses weighted mean pooling of pretrained LM hidden states, consistently outperforms more complex methods across all settings tested -- all whilst being more compute-efficient. Our findings highlight that the scaling properties of proposed automated selection methods should be more closely examined. We release our code, data, and models at https://github.com/hamishivi/automated-instruction-selection.

The rise in internet usage has led to the generation of massive amounts of data, resulting in the adoption of various supervised and semi-supervised machine learning algorithms, which can effectively utilize the colossal amount of data to train models. However, before deploying these models in the real world, these must be strictly evaluated on performance measures like worst-case recall and satisfy constraints such as fairness. We find that current state-of-the-art empirical techniques offer sub-optimal performance on these practical, non-decomposable performance objectives. On the other hand, the theoretical techniques necessitate training a new model from scratch for each performance objective. To bridge the gap, we propose SelMix, a selective mixup-based inexpensive fine-tuning technique for pre-trained models, to optimize for the desired objective. The core idea of our framework is to determine a sampling distribution to perform a mixup of features between samples from particular classes such that it optimizes the given objective. We comprehensively evaluate our technique against the existing empirical and theoretically principled methods on standard benchmark datasets for imbalanced classification. We find that proposed SelMix fine-tuning significantly improves the performance for various practical non-decomposable objectives across benchmarks.

Feature selection is playing an increasingly significant role with respect to many computer vision applications spanning from object recognition to visual object tracking. However, most of the recent solutions in feature selection are not robust across different and heterogeneous set of data. In this paper, we address this issue proposing a robust probabilistic latent graph-based feature selection algorithm that performs the ranking step while considering all the possible subsets of features, as paths on a graph, bypassing the combinatorial problem analytically. An appealing characteristic of the approach is that it aims to discover an abstraction behind low-level sensory data, that is, relevancy. Relevancy is modelled as a latent variable in a PLSA-inspired generative process that allows the investigation of the importance of a feature when injected into an arbitrary set of cues. The proposed method has been tested on ten diverse benchmarks, and compared against eleven state of the art feature selection methods. Results show that the proposed approach attains the highest performance levels across many different scenarios and difficulties, thereby confirming its strong robustness while setting a new state of the art in feature selection domain.

Learning decompositions of expensive-to-evaluate black-box functions promises to scale Bayesian optimisation (BO) to high-dimensional problems. However, the success of these techniques depends on finding proper decompositions that accurately represent the black-box. While previous works learn those decompositions based on data, we investigate data-independent decomposition sampling rules in this paper. We find that data-driven learners of decompositions can be easily misled towards local decompositions that do not hold globally across the search space. Then, we formally show that a random tree-based decomposition sampler exhibits favourable theoretical guarantees that effectively trade off maximal information gain and functional mismatch between the actual black-box and its surrogate as provided by the decomposition. Those results motivate the development of the random decomposition upper-confidence bound algorithm (RDUCB) that is straightforward to implement - (almost) plug-and-play - and, surprisingly, yields significant empirical gains compared to the previous state-of-the-art on a comprehensive set of benchmarks. We also confirm the plug-and-play nature of our modelling component by integrating our method with HEBO, showing improved practical gains in the highest dimensional tasks from Bayesmark.

Low-rank approximation is a fundamental technique in modern data analysis, widely utilized across various fields such as signal processing, machine learning, and natural language processing. Despite its ubiquity, the mechanics of low-rank approximation and its application in adaptation can sometimes be obscure, leaving practitioners and researchers with questions about its true capabilities and limitations. This paper seeks to clarify low-rank approximation and adaptation by offering a comprehensive guide that reveals their inner workings and explains their utility in a clear and accessible way. Our focus here is to develop a solid intuition for how low-rank approximation and adaptation operate, and why they are so effective. We begin with basic concepts and gradually build up to the mathematical underpinnings, ensuring that readers of all backgrounds can gain a deeper understanding of low-rank approximation and adaptation. We strive to strike a balance between informal explanations and rigorous mathematics, ensuring that both newcomers and experienced experts can benefit from this survey. Additionally, we introduce new low-rank decomposition and adaptation algorithms that have not yet been explored in the field, hoping that future researchers will investigate their potential applicability.

Click-through prediction (CTR) models transform features into latent vectors and enumerate possible feature interactions to improve performance based on the input feature set. Therefore, when selecting an optimal feature set, we should consider the influence of both feature and its interaction. However, most previous works focus on either feature field selection or only select feature interaction based on the fixed feature set to produce the feature set. The former restricts search space to the feature field, which is too coarse to determine subtle features. They also do not filter useless feature interactions, leading to higher computation costs and degraded model performance. The latter identifies useful feature interaction from all available features, resulting in many redundant features in the feature set. In this paper, we propose a novel method named OptFS to address these problems. To unify the selection of feature and its interaction, we decompose the selection of each feature interaction into the selection of two correlated features. Such a decomposition makes the model end-to-end trainable given various feature interaction operations. By adopting feature-level search space, we set a learnable gate to determine whether each feature should be within the feature set. Because of the large-scale search space, we develop a learning-by-continuation training scheme to learn such gates. Hence, OptFS generates the feature set only containing features which improve the final prediction results. Experimentally, we evaluate OptFS on three public datasets, demonstrating OptFS can optimize feature sets which enhance the model performance and further reduce both the storage and computational cost.

We study the problem of designing models for machine learning tasks defined on sets. In contrast to traditional approach of operating on fixed dimensional vectors, we consider objective functions defined on sets that are invariant to permutations. Such problems are widespread, ranging from estimation of population statistics poczos13aistats, to anomaly detection in piezometer data of embankment dams Jung15Exploration, to cosmology Ntampaka16Dynamical,Ravanbakhsh16ICML1. Our main theorem characterizes the permutation invariant functions and provides a family of functions to which any permutation invariant objective function must belong. This family of functions has a special structure which enables us to design a deep network architecture that can operate on sets and which can be deployed on a variety of scenarios including both unsupervised and supervised learning tasks. We also derive the necessary and sufficient conditions for permutation equivariance in deep models. We demonstrate the applicability of our method on population statistic estimation, point cloud classification, set expansion, and outlier detection.

Due to privacy, storage, and other constraints, there is a growing need for unsupervised domain adaptation techniques in machine learning that do not require access to the data used to train a collection of source models. Existing methods for multi-source-free domain adaptation (MSFDA) typically train a target model using pseudo-labeled data produced by the source models, which focus on improving the pseudo-labeling techniques or proposing new training objectives. Instead, we aim to analyze the fundamental limits of MSFDA. In particular, we develop an information-theoretic bound on the generalization error of the resulting target model, which illustrates an inherent bias-variance trade-off. We then provide insights on how to balance this trade-off from three perspectives, including domain aggregation, selective pseudo-labeling, and joint feature alignment, which leads to the design of novel algorithms. Experiments on multiple datasets validate our theoretical analysis and demonstrate the state-of-art performance of the proposed algorithm, especially on some of the most challenging datasets, including Office-Home and DomainNet.

We aim to select data subsets for the fine-tuning of large language models to more effectively follow instructions. Prior work has emphasized the importance of diversity in dataset curation but relied on heuristics such as the number of tasks. In this paper, we use determinantal point processes to capture the diversity and quality of instruction tuning datasets for subset selection. We propose to measure dataset diversity with log determinant distance that is the distance between the dataset of interest and a maximally diverse reference dataset. Our experiments demonstrate that the proposed diversity measure in the normalized weight gradient space is correlated with downstream instruction-following performance. Consequently, it can be used to inform when data selection is the most helpful and to analyze dataset curation strategies. We demonstrate the utility of our approach on various instruction tuning datasets.

We study the task of agnostically learning halfspaces under the Gaussian distribution. Specifically, given labeled examples (x,y) from an unknown distribution on R^n times { pm 1}, whose marginal distribution on x is the standard Gaussian and the labels y can be arbitrary, the goal is to output a hypothesis with 0-1 loss OPT+epsilon, where OPT is the 0-1 loss of the best-fitting halfspace. We prove a near-optimal computational hardness result for this task, under the widely believed sub-exponential time hardness of the Learning with Errors (LWE) problem. Prior hardness results are either qualitatively suboptimal or apply to restricted families of algorithms. Our techniques extend to yield near-optimal lower bounds for related problems, including ReLU regression.

Decision-focused learning (DFL) is an emerging paradigm that integrates machine learning (ML) and constrained optimization to enhance decision quality by training ML models in an end-to-end system. This approach shows significant potential to revolutionize combinatorial decision-making in real-world applications that operate under uncertainty, where estimating unknown parameters within decision models is a major challenge. This paper presents a comprehensive review of DFL, providing an in-depth analysis of both gradient-based and gradient-free techniques used to combine ML and constrained optimization. It evaluates the strengths and limitations of these techniques and includes an extensive empirical evaluation of eleven methods across seven problems. The survey also offers insights into recent advancements and future research directions in DFL. Code and benchmark: https://github.com/PredOpt/predopt-benchmarks

Large language models (LLMs) have demonstrated remarkable capabilities across a wide range of natural language processing tasks. Exploiting the heterogeneous capabilities of edge LLMs is crucial for diverse emerging applications, as it enables greater cost-effectiveness and reduced latency. In this work, we introduce Mixture-of-Edge-Experts (MoE^2), a novel collaborative inference framework for edge LLMs. We formulate the joint gating and expert selection problem to optimize inference performance under energy and latency constraints. Unlike conventional MoE problems, LLM expert selection is significantly more challenging due to the combinatorial nature and the heterogeneity of edge LLMs across various attributes. To this end, we propose a two-level expert selection mechanism through which we uncover an optimality-preserving property of gating parameters across expert selections. This property enables the decomposition of the training and selection processes, significantly reducing complexity. Furthermore, we leverage the objective's monotonicity and design a discrete monotonic optimization algorithm for optimal expert selection. We implement edge servers with NVIDIA Jetson AGX Orins and NVIDIA RTX 4090 GPUs, and perform extensive experiments. Our results validate that performance improvements of various LLM models and show that our MoE^2 method can achieve optimal trade-offs among different delay and energy budgets, and outperforms baselines under various system resource constraints.

Experts advising decision-makers are likely to display expertise which varies as a function of the problem instance. In practice, this may lead to sub-optimal or discriminatory decisions against minority cases. In this work we model such changes in depth and breadth of knowledge as a partitioning of the problem space into regions of differing expertise. We provide here new algorithms that explicitly consider and adapt to the relationship between problem instances and experts' knowledge. We first propose and highlight the drawbacks of a naive approach based on nearest neighbor queries. To address these drawbacks we then introduce a novel algorithm - expertise trees - that constructs decision trees enabling the learner to select appropriate models. We provide theoretical insights and empirically validate the improved performance of our novel approach on a range of problems for which existing methods proved to be inadequate.

We show how to obtain improved active learning methods in the agnostic (adversarial noise) setting by combining marginal leverage score sampling with non-independent sampling strategies that promote spatial coverage. In particular, we propose an easily implemented method based on the pivotal sampling algorithm, which we test on problems motivated by learning-based methods for parametric PDEs and uncertainty quantification. In comparison to independent sampling, our method reduces the number of samples needed to reach a given target accuracy by up to 50%. We support our findings with two theoretical results. First, we show that any non-independent leverage score sampling method that obeys a weak one-sided ell_{infty} independence condition (which includes pivotal sampling) can actively learn d dimensional linear functions with O(dlog d) samples, matching independent sampling. This result extends recent work on matrix Chernoff bounds under ell_{infty} independence, and may be of interest for analyzing other sampling strategies beyond pivotal sampling. Second, we show that, for the important case of polynomial regression, our pivotal method obtains an improved bound of O(d) samples.

Binary classification involves predicting the label of an instance based on whether the model score for the positive class exceeds a threshold chosen based on the application requirements (e.g., maximizing recall for a precision bound). However, model scores are often not aligned with the true positivity rate. This is especially true when the training involves a differential sampling across classes or there is distributional drift between train and test settings. In this paper, we provide theoretical analysis and empirical evidence of the dependence of model score estimation bias on both uncertainty and score itself. Further, we formulate the decision boundary selection in terms of both model score and uncertainty, prove that it is NP-hard, and present algorithms based on dynamic programming and isotonic regression. Evaluation of the proposed algorithms on three real-world datasets yield 25%-40% gain in recall at high precision bounds over the traditional approach of using model score alone, highlighting the benefits of leveraging uncertainty.

Instance-level image classification tasks have traditionally relied on single-instance labels to train models, e.g., few-shot learning and transfer learning. However, set-level coarse-grained labels that capture relationships among instances can provide richer information in real-world scenarios. In this paper, we present a novel approach to enhance instance-level image classification by leveraging set-level labels. We provide a theoretical analysis of the proposed method, including recognition conditions for fast excess risk rate, shedding light on the theoretical foundations of our approach. We conducted experiments on two distinct categories of datasets: natural image datasets and histopathology image datasets. Our experimental results demonstrate the effectiveness of our approach, showcasing improved classification performance compared to traditional single-instance label-based methods. Notably, our algorithm achieves 13% improvement in classification accuracy compared to the strongest baseline on the histopathology image classification benchmarks. Importantly, our experimental findings align with the theoretical analysis, reinforcing the robustness and reliability of our proposed method. This work bridges the gap between instance-level and set-level image classification, offering a promising avenue for advancing the capabilities of image classification models with set-level coarse-grained labels.

This work focuses on leveraging and selecting from vast, unlabeled, open data to pre-fine-tune a pre-trained language model. The goal is to minimize the need for costly domain-specific data for subsequent fine-tuning while achieving desired performance levels. While many data selection algorithms have been designed for small-scale applications, rendering them unsuitable for our context, some emerging methods do cater to language data scales. However, they often prioritize data that aligns with the target distribution. While this strategy may be effective when training a model from scratch, it can yield limited results when the model has already been pre-trained on a different distribution. Differing from prior work, our key idea is to select data that nudges the pre-training distribution closer to the target distribution. We show the optimality of this approach for fine-tuning tasks under certain conditions. We demonstrate the efficacy of our methodology across a diverse array of tasks (NLU, NLG, zero-shot) with models up to 2.7B, showing that it consistently surpasses other selection methods. Moreover, our proposed method is significantly faster than existing techniques, scaling to millions of samples within a single GPU hour. Our code is open-sourced (Code repository: https://anonymous.4open.science/r/DV4LLM-D761/ ). While fine-tuning offers significant potential for enhancing performance across diverse tasks, its associated costs often limit its widespread adoption; with this work, we hope to lay the groundwork for cost-effective fine-tuning, making its benefits more accessible.

Mixture of experts (MoE) are a popular class of statistical and machine learning models that have gained attention over the years due to their flexibility and efficiency. In this work, we consider Gaussian-gated localized MoE (GLoME) and block-diagonal covariance localized MoE (BLoME) regression models to present nonlinear relationships in heterogeneous data with potential hidden graph-structured interactions between high-dimensional predictors. These models pose difficult statistical estimation and model selection questions, both from a computational and theoretical perspective. This paper is devoted to the study of the problem of model selection among a collection of GLoME or BLoME models characterized by the number of mixture components, the complexity of Gaussian mean experts, and the hidden block-diagonal structures of the covariance matrices, in a penalized maximum likelihood estimation framework. In particular, we establish non-asymptotic risk bounds that take the form of weak oracle inequalities, provided that lower bounds for the penalties hold. The good empirical behavior of our models is then demonstrated on synthetic and real datasets.

Methods for carefully selecting or generating a small set of training data to learn from, i.e., data pruning, coreset selection, and data distillation, have been shown to be effective in reducing the ever-increasing cost of training neural networks. Behind this success are rigorously designed strategies for identifying informative training examples out of large datasets. However, these strategies come with additional computational costs associated with subset selection or data distillation before training begins, and furthermore, many are shown to even under-perform random sampling in high data compression regimes. As such, many data pruning, coreset selection, or distillation methods may not reduce 'time-to-accuracy', which has become a critical efficiency measure of training deep neural networks over large datasets. In this work, we revisit a powerful yet overlooked random sampling strategy to address these challenges and introduce an approach called Repeated Sampling of Random Subsets (RSRS or RS2), where we randomly sample the subset of training data for each epoch of model training. We test RS2 against thirty state-of-the-art data pruning and data distillation methods across four datasets including ImageNet. Our results demonstrate that RS2 significantly reduces time-to-accuracy compared to existing techniques. For example, when training on ImageNet in the high-compression regime (using less than 10% of the dataset each epoch), RS2 yields accuracy improvements up to 29% compared to competing pruning methods while offering a runtime reduction of 7x. Beyond the above meta-study, we provide a convergence analysis for RS2 and discuss its generalization capability. The primary goal of our work is to establish RS2 as a competitive baseline for future data selection or distillation techniques aimed at efficient training.

With the emerging trend of GPT models, we have established a framework called AutoML-GPT that integrates a comprehensive set of tools and libraries. This framework grants users access to a wide range of data preprocessing techniques, feature engineering methods, and model selection algorithms. Through a conversational interface, users can specify their requirements, constraints, and evaluation metrics. Throughout the process, AutoML-GPT employs advanced techniques for hyperparameter optimization and model selection, ensuring that the resulting model achieves optimal performance. The system effectively manages the complexity of the machine learning pipeline, guiding users towards the best choices without requiring deep domain knowledge. Through our experimental results on diverse datasets, we have demonstrated that AutoML-GPT significantly reduces the time and effort required for machine learning tasks. Its ability to leverage the vast knowledge encoded in large language models enables it to provide valuable insights, identify potential pitfalls, and suggest effective solutions to common challenges faced during model training.

Existing Text-to-SQL generators require the entire schema to be encoded with the user text. This is expensive or impractical for large databases with tens of thousands of columns. Standard dense retrieval techniques are inadequate for schema subsetting of a large structured database, where the correct semantics of retrieval demands that we rank sets of schema elements rather than individual elements. In response, we propose a two-stage process for effective coverage during retrieval. First, we instruct an LLM to hallucinate a minimal DB schema deemed adequate to answer the query. We use the hallucinated schema to retrieve a subset of the actual schema, by composing the results from multiple dense retrievals. Remarkably, hallucination x2013 generally considered a nuisance x2013 turns out to be actually useful as a bridging mechanism. Since no existing benchmarks exist for schema subsetting on large databases, we introduce three benchmarks. Two semi-synthetic datasets are derived from the union of schemas in two well-known datasets, SPIDER and BIRD, resulting in 4502 and 798 schema elements respectively. A real-life benchmark called SocialDB is sourced from an actual large data warehouse comprising 17844 schema elements. We show that our method1 leads to significantly higher recall than SOTA retrieval-based augmentation methods.

Feature shaping refers to a family of methods that exhibit state-of-the-art performance for out-of-distribution (OOD) detection. These approaches manipulate the feature representation, typically from the penultimate layer of a pre-trained deep learning model, so as to better differentiate between in-distribution (ID) and OOD samples. However, existing feature-shaping methods usually employ rules manually designed for specific model architectures and OOD datasets, which consequently limit their generalization ability. To address this gap, we first formulate an abstract optimization framework for studying feature-shaping methods. We then propose a concrete reduction of the framework with a simple piecewise constant shaping function and show that existing feature-shaping methods approximate the optimal solution to the concrete optimization problem. Further, assuming that OOD data is inaccessible, we propose a formulation that yields a closed-form solution for the piecewise constant shaping function, utilizing solely the ID data. Through extensive experiments, we show that the feature-shaping function optimized by our method improves the generalization ability of OOD detection across a large variety of datasets and model architectures.

Data curation is an essential component of large-scale pretraining. In this work, we demonstrate that jointly selecting batches of data is more effective for learning than selecting examples independently. Multimodal contrastive objectives expose the dependencies between data and thus naturally yield criteria for measuring the joint learnability of a batch. We derive a simple and tractable algorithm for selecting such batches, which significantly accelerate training beyond individually-prioritized data points. As performance improves by selecting from larger super-batches, we also leverage recent advances in model approximation to reduce the associated computational overhead. As a result, our approach--multimodal contrastive learning with joint example selection (JEST)--surpasses state-of-the-art models with up to 13times fewer iterations and 10times less computation. Essential to the performance of JEST is the ability to steer the data selection process towards the distribution of smaller, well-curated datasets via pretrained reference models, exposing the level of data curation as a new dimension for neural scaling laws.

Model merging has become one of the key technologies for enhancing the capabilities and efficiency of Large Language Models (LLMs). However, our understanding of the expected performance gains and principles when merging any two models remains limited. In this work, we introduce model kinship, the degree of similarity or relatedness between LLMs, analogous to biological evolution. With comprehensive empirical analysis, we find that there is a certain relationship between model kinship and the performance gains after model merging, which can help guide our selection of candidate models. Inspired by this, we propose a new model merging strategy: Top-k Greedy Merging with Model Kinship, which can yield better performance on benchmark datasets. Specifically, we discover that using model kinship as a criterion can assist us in continuously performing model merging, alleviating the degradation (local optima) in model evolution, whereas model kinship can serve as a guide to escape these traps. Code is available at https://github.com/zjunlp/ModelKinship.

With increasing demands for efficiency, information retrieval has developed a branch of sparse retrieval, further advancing towards inference-free retrieval where the documents are encoded during indexing time and there is no model-inference for queries. Existing sparse retrieval models rely on FLOPS regularization for sparsification, while this mechanism was originally designed for Siamese encoders, it is considered to be suboptimal in inference-free scenarios which is asymmetric. Previous attempts to adapt FLOPS for inference-free scenarios have been limited to rule-based methods, leaving the potential of sparsification approaches for inference-free retrieval models largely unexplored. In this paper, we explore ell_0 inspired sparsification manner for inference-free retrievers. Through comprehensive out-of-domain evaluation on the BEIR benchmark, our method achieves state-of-the-art performance among inference-free sparse retrieval models and is comparable to leading Siamese sparse retrieval models. Furthermore, we provide insights into the trade-off between retrieval effectiveness and computational efficiency, demonstrating practical value for real-world applications.

Unsupervised Domain Adaptation (DA) consists of adapting a model trained on a labeled source domain to perform well on an unlabeled target domain with some data distribution shift. While many methods have been proposed in the literature, fair and realistic evaluation remains an open question, particularly due to methodological difficulties in selecting hyperparameters in the unsupervised setting. With SKADA-bench, we propose a framework to evaluate DA methods on diverse modalities, beyond computer vision task that have been largely explored in the literature. We present a complete and fair evaluation of existing shallow algorithms, including reweighting, mapping, and subspace alignment. Realistic hyperparameter selection is performed with nested cross-validation and various unsupervised model selection scores, on both simulated datasets with controlled shifts and real-world datasets across diverse modalities, such as images, text, biomedical, and tabular data. Our benchmark highlights the importance of realistic validation and provides practical guidance for real-life applications, with key insights into the choice and impact of model selection approaches. SKADA-bench is open-source, reproducible, and can be easily extended with novel DA methods, datasets, and model selection criteria without requiring re-evaluating competitors. SKADA-bench is available on Github at https://github.com/scikit-adaptation/skada-bench.

The performance of many machine learning models depends on their hyper-parameter settings. Bayesian Optimization has become a successful tool for hyper-parameter optimization of machine learning algorithms, which aims to identify optimal hyper-parameters during an iterative sequential process. However, most of the Bayesian Optimization algorithms are designed to select models for effectiveness only and ignore the important issue of model training efficiency. Given that both model effectiveness and training time are important for real-world applications, models selected for effectiveness may not meet the strict training time requirements necessary to deploy in a production environment. In this work, we present a unified Bayesian Optimization framework for jointly optimizing models for both prediction effectiveness and training efficiency. We propose an objective that captures the tradeoff between these two metrics and demonstrate how we can jointly optimize them in a principled Bayesian Optimization framework. Experiments on model selection for recommendation tasks indicate models selected this way significantly improves model training efficiency while maintaining strong effectiveness as compared to state-of-the-art Bayesian Optimization algorithms.

Interpretability of Deep Learning (DL) is a barrier to trustworthy AI. Despite great efforts made by the Explainable AI (XAI) community, explanations lack robustness -- indistinguishable input perturbations may lead to different XAI results. Thus, it is vital to assess how robust DL interpretability is, given an XAI method. In this paper, we identify several challenges that the state-of-the-art is unable to cope with collectively: i) existing metrics are not comprehensive; ii) XAI techniques are highly heterogeneous; iii) misinterpretations are normally rare events. To tackle these challenges, we introduce two black-box evaluation methods, concerning the worst-case interpretation discrepancy and a probabilistic notion of how robust in general, respectively. Genetic Algorithm (GA) with bespoke fitness function is used to solve constrained optimisation for efficient worst-case evaluation. Subset Simulation (SS), dedicated to estimate rare event probabilities, is used for evaluating overall robustness. Experiments show that the accuracy, sensitivity, and efficiency of our methods outperform the state-of-the-arts. Finally, we demonstrate two applications of our methods: ranking robust XAI methods and selecting training schemes to improve both classification and interpretation robustness.

Random forests and, more generally, (decision\nobreakdash-)tree ensembles are widely used methods for classification and regression. Recent algorithmic advances allow to compute decision trees that are optimal for various measures such as their size or depth. We are not aware of such research for tree ensembles and aim to contribute to this area. Mainly, we provide two novel algorithms and corresponding lower bounds. First, we are able to carry over and substantially improve on tractability results for decision trees, obtaining a (6delta D S)^S cdot poly-time algorithm, where S is the number of cuts in the tree ensemble, D the largest domain size, and delta is the largest number of features in which two examples differ. To achieve this, we introduce the witness-tree technique which also seems promising for practice. Second, we show that dynamic programming, which has been successful for decision trees, may also be viable for tree ensembles, providing an ell^n cdot poly-time algorithm, where ell is the number of trees and n the number of examples. Finally, we compare the number of cuts necessary to classify training data sets for decision trees and tree ensembles, showing that ensembles may need exponentially fewer cuts for increasing number of trees.

Pairwise clustering, in general, partitions a set of items via a known similarity function. In our treatment, clustering is modeled as a transductive prediction problem. Thus rather than beginning with a known similarity function, the function instead is hidden and the learner only receives a random sample consisting of a subset of the pairwise similarities. An additional set of pairwise side-information may be given to the learner, which then determines the inductive bias of our algorithms. We measure performance not based on the recovery of the hidden similarity function, but instead on how well we classify each item. We give tight bounds on the number of misclassifications. We provide two algorithms. The first algorithm SACA is a simple agglomerative clustering algorithm which runs in near linear time, and which serves as a baseline for our analyses. Whereas the second algorithm, RGCA, enables the incorporation of side-information which may lead to improved bounds at the cost of a longer running time.

Clustering is an unsupervised learning problem that aims to partition unlabelled data points into groups with similar features. Traditional clustering algorithms provide limited insight into the groups they find as their main focus is accuracy and not the interpretability of the group assignments. This has spurred a recent line of work on explainable machine learning for clustering. In this paper we focus on the cluster description problem where, given a dataset and its partition into clusters, the task is to explain the clusters. We introduce a new approach to explain clusters by constructing polyhedra around each cluster while minimizing either the complexity of the resulting polyhedra or the number of features used in the description. We formulate the cluster description problem as an integer program and present a column generation approach to search over an exponential number of candidate half-spaces that can be used to build the polyhedra. To deal with large datasets, we introduce a novel grouping scheme that first forms smaller groups of data points and then builds the polyhedra around the grouped data, a strategy which out-performs simply sub-sampling data. Compared to state of the art cluster description algorithms, our approach is able to achieve competitive interpretability with improved description accuracy.

Class-agnostic counting methods enumerate objects of an arbitrary class, providing tremendous utility in many fields. Prior works have limited usefulness as they require either a set of examples of the type to be counted or that the query image contains only a single type of object. A significant factor in these shortcomings is the lack of a dataset to properly address counting in settings with more than one kind of object present. To address these issues, we propose the first Multi-class, Class-Agnostic Counting dataset (MCAC) and A Blind Counter (ABC123), a method that can count multiple types of objects simultaneously without using examples of type during training or inference. ABC123 introduces a new paradigm where instead of requiring exemplars to guide the enumeration, examples are found after the counting stage to help a user understand the generated outputs. We show that ABC123 outperforms contemporary methods on MCAC without needing human in-the-loop annotations. We also show that this performance transfers to FSC-147, the standard class-agnostic counting dataset. MCAC is available at MCAC.active.vision and ABC123 is available at ABC123.active.vision.

We propose a novel approach to scaling LLM inference for code generation. We frame code generation as a black box optimization problem within the code space, and employ optimization-inspired techniques to enhance exploration. Specifically, we introduce Scattered Forest Search to enhance solution diversity while searching for solutions. Our theoretical analysis illustrates how these methods avoid local optima during optimization. Extensive experiments on HumanEval, MBPP, APPS, CodeContests, and Leetcode reveal significant performance improvements. For instance, our method achieves a pass@1 rate of 67.1% on HumanEval+ and 87.2% on HumanEval with GPT-3.5, marking improvements of 8.6% and 4.3% over the state-of-the-art, while also halving the iterations needed to find the correct solution. Furthermore, our method scales more efficiently than existing search techniques, including tree search, line search, and repeated sampling.

Despite remarkable progress achieved, most neural architecture search (NAS) methods focus on searching for one single accurate and robust architecture. To further build models with better generalization capability and performance, model ensemble is usually adopted and performs better than stand-alone models. Inspired by the merits of model ensemble, we propose to search for multiple diverse models simultaneously as an alternative way to find powerful models. Searching for ensembles is non-trivial and has two key challenges: enlarged search space and potentially more complexity for the searched model. In this paper, we propose a one-shot neural ensemble architecture search (NEAS) solution that addresses the two challenges. For the first challenge, we introduce a novel diversity-based metric to guide search space shrinking, considering both the potentiality and diversity of candidate operators. For the second challenge, we enable a new search dimension to learn layer sharing among different models for efficiency purposes. The experiments on ImageNet clearly demonstrate that our solution can improve the supernet's capacity of ranking ensemble architectures, and further lead to better search results. The discovered architectures achieve superior performance compared with state-of-the-arts such as MobileNetV3 and EfficientNet families under aligned settings. Moreover, we evaluate the generalization ability and robustness of our searched architecture on the COCO detection benchmark and achieve a 3.1% improvement on AP compared with MobileNetV3. Codes and models are available at https://github.com/researchmm/NEAS.

This paper presents a data-driven, task-specific paradigm for experimental design, to shorten acquisition time, reduce costs, and accelerate the deployment of imaging devices. Current approaches in experimental design focus on model-parameter estimation and require specification of a particular model, whereas in imaging, other tasks may drive the design. Furthermore, such approaches often lead to intractable optimization problems in real-world imaging applications. Here we present a new paradigm for experimental design that simultaneously optimizes the design (set of image channels) and trains a machine-learning model to execute a user-specified image-analysis task. The approach obtains data densely-sampled over the measurement space (many image channels) for a small number of acquisitions, then identifies a subset of channels of prespecified size that best supports the task. We propose a method: TADRED for TAsk-DRiven Experimental Design in imaging, to identify the most informative channel-subset whilst simultaneously training a network to execute the task given the subset. Experiments demonstrate the potential of TADRED in diverse imaging applications: several clinically-relevant tasks in magnetic resonance imaging; and remote sensing and physiological applications of hyperspectral imaging. Results show substantial improvement over classical experimental design, two recent application-specific methods within the new paradigm, and state-of-the-art approaches in supervised feature selection. We anticipate further applications of our approach. Code is available: https://github.com/sbb-gh/experimental-design-multichannel

The rapid development of AI systems has been greatly influenced by the emergence of foundation models. A common approach for targeted problems involves fine-tuning these pre-trained foundation models for specific target tasks, resulting in a rapid spread of models fine-tuned across a diverse array of tasks. This work focuses on the problem of merging multiple fine-tunings of the same foundation model derived from a spectrum of auxiliary tasks. We introduce a new simple method, Model Breadcrumbs, which consists of a sparsely defined set of weights that carve out a trajectory within the weight space of a pre-trained model, enhancing task performance when traversed. These breadcrumbs are constructed by subtracting the weights from a pre-trained model before and after fine-tuning, followed by a sparsification process that eliminates weight outliers and negligible perturbations. Our experiments demonstrate the effectiveness of Model Breadcrumbs to simultaneously improve performance across multiple tasks. This contribution aligns with the evolving paradigm of updatable machine learning, reminiscent of the collaborative principles underlying open-source software development, fostering a community-driven effort to reliably update machine learning models. Our method is shown to be more efficient and unlike previous proposals does not require hyperparameter tuning for each new task added. Through extensive experimentation involving various models, tasks, and modalities we establish that integrating Model Breadcrumbs offers a simple, efficient, and highly effective approach for constructing multi-task models and facilitating updates to foundation models.

In modern machine learning problems we deal with datasets that are either distributed by nature or potentially large for which distributing the computations is usually a standard way to proceed, since centralized algorithms are in general ineffective. We propose a distributed learning approach for mixtures of experts (MoE) models with an aggregation strategy to construct a reduction estimator from local estimators fitted parallelly to distributed subsets of the data. The aggregation is based on an optimal minimization of an expected transportation divergence between the large MoE composed of local estimators and the unknown desired MoE model. We show that the provided reduction estimator is consistent as soon as the local estimators to be aggregated are consistent, and its construction is performed by a proposed majorization-minimization (MM) algorithm that is computationally effective. We study the statistical and numerical properties for the proposed reduction estimator on experiments that demonstrate its performance compared to namely the global estimator constructed in a centralized way from the full dataset. For some situations, the computation time is more than ten times faster, for a comparable performance. Our source codes are publicly available on Github.

In science and medicine, model interpretations may be reported as discoveries of natural phenomena or used to guide patient treatments. In such high-stakes tasks, false discoveries may lead investigators astray. These applications would therefore benefit from control over the finite-sample error rate of interpretations. We reframe black box model interpretability as a multiple hypothesis testing problem. The task is to discover "important" features by testing whether the model prediction is significantly different from what would be expected if the features were replaced with uninformative counterfactuals. We propose two testing methods: one that provably controls the false discovery rate but which is not yet feasible for large-scale applications, and an approximate testing method which can be applied to real-world data sets. In simulation, both tests have high power relative to existing interpretability methods. When applied to state-of-the-art vision and language models, the framework selects features that intuitively explain model predictions. The resulting explanations have the additional advantage that they are themselves easy to interpret.

We present LLM-KT, a flexible framework designed to enhance collaborative filtering (CF) models by seamlessly integrating LLM (Large Language Model)-generated features. Unlike existing methods that rely on passing LLM-generated features as direct inputs, our framework injects these features into an intermediate layer of any CF model, allowing the model to reconstruct and leverage the embeddings internally. This model-agnostic approach works with a wide range of CF models without requiring architectural changes, making it adaptable to various recommendation scenarios. Our framework is built for easy integration and modification, providing researchers and developers with a powerful tool for extending CF model capabilities through efficient knowledge transfer. We demonstrate its effectiveness through experiments on the MovieLens and Amazon datasets, where it consistently improves baseline CF models. Experimental studies showed that LLM-KT is competitive with the state-of-the-art methods in context-aware settings but can be applied to a broader range of CF models than current approaches.

Automated machine learning (AutoML) systems commonly ensemble models post hoc to improve predictive performance, typically via greedy ensemble selection (GES). However, we believe that GES may not always be optimal, as it performs a simple deterministic greedy search. In this work, we introduce two novel population-based ensemble selection methods, QO-ES and QDO-ES, and compare them to GES. While QO-ES optimises solely for predictive performance, QDO-ES also considers the diversity of ensembles within the population, maintaining a diverse set of well-performing ensembles during optimisation based on ideas of quality diversity optimisation. The methods are evaluated using 71 classification datasets from the AutoML benchmark, demonstrating that QO-ES and QDO-ES often outrank GES, albeit only statistically significant on validation data. Our results further suggest that diversity can be beneficial for post hoc ensembling but also increases the risk of overfitting.

With the continuous and vast increase in the amount of data in our digital world, it has been acknowledged that the number of knowledgeable data scientists can not scale to address these challenges. Thus, there was a crucial need for automating the process of building good machine learning models. In the last few years, several techniques and frameworks have been introduced to tackle the challenge of automating the process of Combined Algorithm Selection and Hyper-parameter tuning (CASH) in the machine learning domain. The main aim of these techniques is to reduce the role of the human in the loop and fill the gap for non-expert machine learning users by playing the role of the domain expert. In this paper, we present a comprehensive survey for the state-of-the-art efforts in tackling the CASH problem. In addition, we highlight the research work of automating the other steps of the full complex machine learning pipeline (AutoML) from data understanding till model deployment. Furthermore, we provide comprehensive coverage for the various tools and frameworks that have been introduced in this domain. Finally, we discuss some of the research directions and open challenges that need to be addressed in order to achieve the vision and goals of the AutoML process.

We present a toolkit for creating low-cost Mixture-of-Domain-Experts (MOE) from trained models. The toolkit can be used for creating a mixture from models or from adapters. We perform extensive tests and offer guidance on defining the architecture of the resulting MOE using the toolkit. A public repository is available.

We propose a class of greedy algorithms for weighted sparse recovery by considering new loss function-based generalizations of Orthogonal Matching Pursuit (OMP). Given a (regularized) loss function, the proposed algorithms alternate the iterative construction of the signal support via greedy index selection and a signal update based on solving a local data-fitting problem restricted to the current support. We show that greedy selection rules associated with popular weighted sparsity-promoting loss functions admit explicitly computable and simple formulas. Specifically, we consider ell^0 - and ell^1 -based versions of the weighted LASSO (Least Absolute Shrinkage and Selection Operator), the Square-Root LASSO (SR-LASSO) and the Least Absolute Deviations LASSO (LAD-LASSO). Through numerical experiments on Gaussian compressive sensing and high-dimensional function approximation, we demonstrate the effectiveness of the proposed algorithms and empirically show that they inherit desirable characteristics from the corresponding loss functions, such as SR-LASSO's noise-blind optimal parameter tuning and LAD-LASSO's fault tolerance. In doing so, our study sheds new light on the connection between greedy sparse recovery and convex relaxation.

It is almost always easier to find an accurate-but-complex model than an accurate-yet-simple model. Finding optimal, sparse, accurate models of various forms (linear models with integer coefficients, decision sets, rule lists, decision trees) is generally NP-hard. We often do not know whether the search for a simpler model will be worthwhile, and thus we do not go to the trouble of searching for one. In this work, we ask an important practical question: can accurate-yet-simple models be proven to exist, or shown likely to exist, before explicitly searching for them? We hypothesize that there is an important reason that simple-yet-accurate models often do exist. This hypothesis is that the size of the Rashomon set is often large, where the Rashomon set is the set of almost-equally-accurate models from a function class. If the Rashomon set is large, it contains numerous accurate models, and perhaps at least one of them is the simple model we desire. In this work, we formally present the Rashomon ratio as a new gauge of simplicity for a learning problem, depending on a function class and a data set. The Rashomon ratio is the ratio of the volume of the set of accurate models to the volume of the hypothesis space, and it is different from standard complexity measures from statistical learning theory. Insight from studying the Rashomon ratio provides an easy way to check whether a simpler model might exist for a problem before finding it, namely whether several different machine learning methods achieve similar performance on the data. In that sense, the Rashomon ratio is a powerful tool for understanding why and when an accurate-yet-simple model might exist. If, as we hypothesize in this work, many real-world data sets admit large Rashomon sets, the implications are vast: it means that simple or interpretable models may often be used for high-stakes decisions without losing accuracy.

With growing size of Neural Networks (NNs), model sparsification to reduce the computational cost and memory demand for model inference has become of vital interest for both research and production. While many sparsification methods have been proposed and successfully applied on individual models, to the best of our knowledge their behavior and robustness has not yet been studied on large populations of models. With this paper, we address that gap by applying two popular sparsification methods on populations of models (so called model zoos) to create sparsified versions of the original zoos. We investigate the performance of these two methods for each zoo, compare sparsification layer-wise, and analyse agreement between original and sparsified populations. We find both methods to be very robust with magnitude pruning able outperform variational dropout with the exception of high sparsification ratios above 80%. Further, we find sparsified models agree to a high degree with their original non-sparsified counterpart, and that the performance of original and sparsified model is highly correlated. Finally, all models of the model zoos and their sparsified model twins are publicly available: modelzoos.cc.

In online algorithm selection (OAS), instances of an algorithmic problem class are presented to an agent one after another, and the agent has to quickly select a presumably best algorithm from a fixed set of candidate algorithms. For decision problems such as satisfiability (SAT), quality typically refers to the algorithm's runtime. As the latter is known to exhibit a heavy-tail distribution, an algorithm is normally stopped when exceeding a predefined upper time limit. As a consequence, machine learning methods used to optimize an algorithm selection strategy in a data-driven manner need to deal with right-censored samples, a problem that has received little attention in the literature so far. In this work, we revisit multi-armed bandit algorithms for OAS and discuss their capability of dealing with the problem. Moreover, we adapt them towards runtime-oriented losses, allowing for partially censored data while keeping a space- and time-complexity independent of the time horizon. In an extensive experimental evaluation on an adapted version of the ASlib benchmark, we demonstrate that theoretically well-founded methods based on Thompson sampling perform specifically strong and improve in comparison to existing methods.

Given a set of dissimilarity measurements amongst data points, determining what metric representation is most "consistent" with the input measurements or the metric that best captures the relevant geometric features of the data is a key step in many machine learning algorithms. Existing methods are restricted to specific kinds of metrics or small problem sizes because of the large number of metric constraints in such problems. In this paper, we provide an active set algorithm, Project and Forget, that uses Bregman projections, to solve metric constrained problems with many (possibly exponentially) inequality constraints. We provide a theoretical analysis of Project and Forget and prove that our algorithm converges to the global optimal solution and that the L_2 distance of the current iterate to the optimal solution decays asymptotically at an exponential rate. We demonstrate that using our method we can solve large problem instances of three types of metric constrained problems: general weight correlation clustering, metric nearness, and metric learning; in each case, out-performing the state of the art methods with respect to CPU times and problem sizes.

Much research in machine learning involves finding appropriate inductive biases (e.g. convolutional neural networks, momentum-based optimizers, transformers) to promote generalization on tasks. However, quantification of the amount of inductive bias associated with these architectures and hyperparameters has been limited. We propose a novel method for efficiently computing the inductive bias required for generalization on a task with a fixed training data budget; formally, this corresponds to the amount of information required to specify well-generalizing models within a specific hypothesis space of models. Our approach involves modeling the loss distribution of random hypotheses drawn from a hypothesis space to estimate the required inductive bias for a task relative to these hypotheses. Unlike prior work, our method provides a direct estimate of inductive bias without using bounds and is applicable to diverse hypothesis spaces. Moreover, we derive approximation error bounds for our estimation approach in terms of the number of sampled hypotheses. Consistent with prior results, our empirical results demonstrate that higher dimensional tasks require greater inductive bias. We show that relative to other expressive model classes, neural networks as a model class encode large amounts of inductive bias. Furthermore, our measure quantifies the relative difference in inductive bias between different neural network architectures. Our proposed inductive bias metric provides an information-theoretic interpretation of the benefits of specific model architectures for certain tasks and provides a quantitative guide to developing tasks requiring greater inductive bias, thereby encouraging the development of more powerful inductive biases.

A feature-based model explanation denotes how much each input feature contributes to a model's output for a given data point. As the number of proposed explanation functions grows, we lack quantitative evaluation criteria to help practitioners know when to use which explanation function. This paper proposes quantitative evaluation criteria for feature-based explanations: low sensitivity, high faithfulness, and low complexity. We devise a framework for aggregating explanation functions. We develop a procedure for learning an aggregate explanation function with lower complexity and then derive a new aggregate Shapley value explanation function that minimizes sensitivity.

The existing active learning methods select the samples by evaluating the sample's uncertainty or its effect on the diversity of labeled datasets based on different task-specific or model-specific criteria. In this paper, we propose the Influence Selection for Active Learning(ISAL) which selects the unlabeled samples that can provide the most positive Influence on model performance. To obtain the Influence of the unlabeled sample in the active learning scenario, we design the Untrained Unlabeled sample Influence Calculation(UUIC) to estimate the unlabeled sample's expected gradient with which we calculate its Influence. To prove the effectiveness of UUIC, we provide both theoretical and experimental analyses. Since the UUIC just depends on the model gradients, which can be obtained easily from any neural network, our active learning algorithm is task-agnostic and model-agnostic. ISAL achieves state-of-the-art performance in different active learning settings for different tasks with different datasets. Compared with previous methods, our method decreases the annotation cost at least by 12%, 13% and 16% on CIFAR10, VOC2012 and COCO, respectively.

We study the approximability of an existing framework for clustering edge-colored hypergraphs, which is closely related to chromatic correlation clustering and is motivated by machine learning and data mining applications where the goal is to cluster a set of objects based on multiway interactions of different categories or types. We present improved approximation guarantees based on linear programming, and show they are tight by proving a matching integrality gap. Our results also include new approximation hardness results, a combinatorial 2-approximation whose runtime is linear in the hypergraph size, and several new connections to well-studied objectives such as vertex cover and hypergraph multiway cut.

In this paper, we introduce a novel dynamic expert selection framework for Mixture of Experts (MoE) models, aiming to enhance computational efficiency and model performance by adjusting the number of activated experts based on input difficulty. Unlike traditional MoE approaches that rely on fixed Top-K routing, which activates a predetermined number of experts regardless of the input's complexity, our method dynamically selects experts based on the confidence level in expert selection for each input. This allows for a more efficient utilization of computational resources, activating more experts for complex tasks requiring advanced reasoning and fewer for simpler tasks. Through extensive evaluations, our dynamic routing method demonstrates substantial improvements over conventional Top-2 routing across various benchmarks, achieving an average improvement of 0.7% with less than 90% activated parameters. Further analysis shows our model dispatches more experts to tasks requiring complex reasoning skills, like BBH, confirming its ability to dynamically allocate computational resources in alignment with the input's complexity. Our findings also highlight a variation in the number of experts needed across different layers of the transformer model, offering insights into the potential for designing heterogeneous MoE frameworks. The code and models are available at https://github.com/ZhenweiAn/Dynamic_MoE.

Most meta-learning methods assume that the (very small) context set used to establish a new task at test time is passively provided. In some settings, however, it is feasible to actively select which points to label; the potential gain from a careful choice is substantial, but the setting requires major differences from typical active learning setups. We clarify the ways in which active meta-learning can be used to label a context set, depending on which parts of the meta-learning process use active learning. Within this framework, we propose a natural algorithm based on fitting Gaussian mixtures for selecting which points to label; though simple, the algorithm also has theoretical motivation. The proposed algorithm outperforms state-of-the-art active learning methods when used with various meta-learning algorithms across several benchmark datasets.

Selecting the best code solution from multiple generated ones is an essential task in code generation, which can be achieved by using some reliable validators (e.g., developer-written test cases) for assistance. Since reliable test cases are not always available and can be expensive to build in practice, researchers propose to automatically generate test cases to assess code solutions. However, when both code solutions and test cases are plausible and not reliable, selecting the best solution becomes challenging. Although some heuristic strategies have been proposed to tackle this problem, they lack a strong theoretical guarantee and it is still an open question whether an optimal selection strategy exists. Our work contributes in two ways. First, we show that within a Bayesian framework, the optimal selection strategy can be defined based on the posterior probability of the observed passing states between solutions and tests. The problem of identifying the best solution is then framed as an integer programming problem. Second, we propose an efficient approach for approximating this optimal (yet uncomputable) strategy, where the approximation error is bounded by the correctness of prior knowledge. We then incorporate effective prior knowledge to tailor code generation tasks. Both theoretical and empirical studies confirm that existing heuristics are limited in selecting the best solutions with plausible test cases. Our proposed approximated optimal strategy B4 significantly surpasses existing heuristics in selecting code solutions generated by large language models (LLMs) with LLM-generated tests, achieving a relative performance improvement by up to 50% over the strongest heuristic and 246% over the random selection in the most challenging scenarios. Our code is publicly available at https://github.com/ZJU-CTAG/B4.

The Travelling Salesman Problem (TSP) remains a fundamental challenge in combinatorial optimization, inspiring diverse algorithmic strategies. This paper revisits the "heatmap + Monte Carlo Tree Search (MCTS)" paradigm that has recently gained traction for learning-based TSP solutions. Within this framework, heatmaps encode the likelihood of edges forming part of the optimal tour, and MCTS refines this probabilistic guidance to discover optimal solutions. Contemporary approaches have predominantly emphasized the refinement of heatmap generation through sophisticated learning models, inadvertently sidelining the critical role of MCTS. Our extensive empirical analysis reveals two pivotal insights: 1) The configuration of MCTS strategies profoundly influences the solution quality, demanding meticulous tuning to leverage their full potential; 2) Our findings demonstrate that a rudimentary and parameter-free heatmap, derived from the intrinsic k-nearest nature of TSP, can rival or even surpass the performance of complicated heatmaps, with strong generalizability across various scales. Empirical evaluations across various TSP scales underscore the efficacy of our approach, achieving competitive results. These observations challenge the prevailing focus on heatmap sophistication, advocating a reevaluation of the paradigm to harness both components synergistically. Our code is available at: https://github.com/LOGO-CUHKSZ/rethink_mcts_tsp.

Combinatorial optimization (CO) problems are often NP-hard and thus out of reach for exact algorithms, making them a tempting domain to apply machine learning methods. The highly structured constraints in these problems can hinder either optimization or sampling directly in the solution space. On the other hand, GFlowNets have recently emerged as a powerful machinery to efficiently sample from composite unnormalized densities sequentially and have the potential to amortize such solution-searching processes in CO, as well as generate diverse solution candidates. In this paper, we design Markov decision processes (MDPs) for different combinatorial problems and propose to train conditional GFlowNets to sample from the solution space. Efficient training techniques are also developed to benefit long-range credit assignment. Through extensive experiments on a variety of different CO tasks with synthetic and realistic data, we demonstrate that GFlowNet policies can efficiently find high-quality solutions.

Set function learning has emerged as a crucial area in machine learning, addressing the challenge of modeling functions that take sets as inputs. Unlike traditional machine learning that involves fixed-size input vectors where the order of features matters, set function learning demands methods that are invariant to permutations of the input set, presenting a unique and complex problem. This survey provides a comprehensive overview of the current development in set function learning, covering foundational theories, key methodologies, and diverse applications. We categorize and discuss existing approaches, focusing on deep learning approaches, such as DeepSets and Set Transformer based methods, as well as other notable alternative methods beyond deep learning, offering a complete view of current models. We also introduce various applications and relevant datasets, such as point cloud processing and multi-label classification, highlighting the significant progress achieved by set function learning methods in these domains. Finally, we conclude by summarizing the current state of set function learning approaches and identifying promising future research directions, aiming to guide and inspire further advancements in this promising field.

Learning compatible representations enables the interchangeable use of semantic features as models are updated over time. This is particularly relevant in search and retrieval systems where it is crucial to avoid reprocessing of the gallery images with the updated model. While recent research has shown promising empirical evidence, there is still a lack of comprehensive theoretical understanding about learning compatible representations. In this paper, we demonstrate that the stationary representations learned by the d-Simplex fixed classifier optimally approximate compatibility representation according to the two inequality constraints of its formal definition. This not only establishes a solid foundation for future works in this line of research but also presents implications that can be exploited in practical learning scenarios. An exemplary application is the now-standard practice of downloading and fine-tuning new pre-trained models. Specifically, we show the strengths and critical issues of stationary representations in the case in which a model undergoing sequential fine-tuning is asynchronously replaced by downloading a better-performing model pre-trained elsewhere. Such a representation enables seamless delivery of retrieval service (i.e., no reprocessing of gallery images) and offers improved performance without operational disruptions during model replacement. Code available at: https://github.com/miccunifi/iamcl2r.

This paper presents our winning submission to the AI Mathematical Olympiad - Progress Prize 2 (AIMO-2) competition. Our recipe for building state-of-the-art mathematical reasoning models relies on three key pillars. First, we create a large-scale dataset comprising 540K unique high-quality math problems, including olympiad-level problems, and their 3.2M long-reasoning solutions. Second, we develop a novel method to integrate code execution with long reasoning models through iterative training, generation, and quality filtering, resulting in 1.7M high-quality Tool-Integrated Reasoning solutions. Third, we create a pipeline to train models to select the most promising solution from many candidates. We show that such generative solution selection (GenSelect) can significantly improve upon majority voting baseline. Combining these ideas, we train a series of models that achieve state-of-the-art results on mathematical reasoning benchmarks. To facilitate further research, we release our code, models, and the complete OpenMathReasoning dataset under a commercially permissive license.

Combining existing pre-trained expert LLMs is a promising avenue for scalably tackling large-scale and diverse tasks. However, selecting experts at the task level is often too coarse-grained, as heterogeneous tasks may require different expertise for each instance. To enable adaptive instance-level mixing of pre-trained LLM experts, we propose Symbolic-MoE, a symbolic, text-based, and gradient-free Mixture-of-Experts framework. Symbolic-MoE takes a fine-grained approach to selection by emphasizing skills, e.g., algebra in math or molecular biology in biomedical reasoning. We propose a skill-based recruiting strategy that dynamically selects the most relevant set of expert LLMs for diverse reasoning tasks based on their strengths. Each selected expert then generates its own reasoning, resulting in k outputs from k experts, which are then synthesized into a final high-quality response by an aggregator chosen based on its ability to integrate diverse reasoning outputs. We show that Symbolic-MoE's instance-level expert selection improves performance by a large margin but -- when implemented naively -- can introduce a high computational overhead due to the need for constant model loading and offloading. To address this, we implement a batch inference strategy that groups instances based on their assigned experts, loading each model only once. This allows us to integrate 16 expert models on 1 GPU with a time cost comparable to or better than prior multi-agent baselines using 4 GPUs. Through extensive evaluations on diverse benchmarks (MMLU-Pro, GPQA, AIME, and MedMCQA), we demonstrate that Symbolic-MoE outperforms strong LLMs like GPT4o-mini, as well as multi-agent approaches, with an absolute average improvement of 8.15% over the best multi-agent baseline. Moreover, Symbolic-MoE removes the need for expensive multi-round discussions, outperforming discussion baselines with less computation.

As machine learning models become increasingly larger, trained weakly supervised on large, possibly uncurated data sets, it becomes increasingly important to establish mechanisms for inspecting, interacting, and revising models to mitigate learning shortcuts and guarantee their learned knowledge is aligned with human knowledge. The recently proposed XIL framework was developed for this purpose, and several such methods have been introduced, each with individual motivations and methodological details. In this work, we provide a unification of various XIL methods into a single typology by establishing a common set of basic modules. In doing so, we pave the way for a principled comparison of existing, but, importantly, also future XIL approaches. In addition, we discuss existing and introduce novel measures and benchmarks for evaluating the overall abilities of a XIL method. Given this extensive toolbox, including our typology, measures, and benchmarks, we finally compare several recent XIL methods methodologically and quantitatively. In our evaluations, all methods prove to revise a model successfully. However, we found remarkable differences in individual benchmark tasks, revealing valuable application-relevant aspects for integrating these benchmarks in developing future methods.

Recent domain generalization (DG) approaches typically use the hypothesis learned on source domains for inference on the unseen target domain. However, such a hypothesis can be arbitrarily far from the optimal one for the target domain, induced by a gap termed ``adaptivity gap''. Without exploiting the domain information from the unseen test samples, adaptivity gap estimation and minimization are intractable, which hinders us to robustify a model to any unknown distribution. In this paper, we first establish a generalization bound that explicitly considers the adaptivity gap. Our bound motivates two strategies to reduce the gap: the first one is ensembling multiple classifiers to enrich the hypothesis space, then we propose effective gap estimation methods for guiding the selection of a better hypothesis for the target. The other method is minimizing the gap directly by adapting model parameters using online target samples. We thus propose Domain-specific Risk Minimization (DRM). During training, DRM models the distributions of different source domains separately; for inference, DRM performs online model steering using the source hypothesis for each arriving target sample. Extensive experiments demonstrate the effectiveness of the proposed DRM for domain generalization with the following advantages: 1) it significantly outperforms competitive baselines on different distributional shift settings; 2) it achieves either comparable or superior accuracies on all source domains compared to vanilla empirical risk minimization; 3) it remains simple and efficient during training, and 4) it is complementary to invariant learning approaches.

Active learning is a machine learning paradigm that aims to improve the performance of a model by strategically selecting and querying unlabeled data. One effective selection strategy is to base it on the model's predictive uncertainty, which can be interpreted as a measure of how informative a sample is. The sample's distance to the decision boundary is a natural measure of predictive uncertainty, but it is often intractable to compute, especially for complex decision boundaries formed in multiclass classification tasks. To address this issue, this paper proposes the {\it least disagree metric} (LDM), defined as the smallest probability of disagreement of the predicted label, and an estimator for LDM proven to be asymptotically consistent under mild assumptions. The estimator is computationally efficient and can be easily implemented for deep learning models using parameter perturbation. The LDM-based active learning is performed by querying unlabeled data with the smallest LDM. Experimental results show that our LDM-based active learning algorithm obtains state-of-the-art overall performance on all considered datasets and deep architectures.

Cross-validation (CV) is one of the most popular tools for assessing and selecting predictive models. However, standard CV suffers from high computational cost when the number of folds is large. Recently, under the empirical risk minimization (ERM) framework, a line of works proposed efficient methods to approximate CV based on the solution of the ERM problem trained on the full dataset. However, in large-scale problems, it can be hard to obtain the exact solution of the ERM problem, either due to limited computational resources or due to early stopping as a way of preventing overfitting. In this paper, we propose a new paradigm to efficiently approximate CV when the ERM problem is solved via an iterative first-order algorithm, without running until convergence. Our new method extends existing guarantees for CV approximation to hold along the whole trajectory of the algorithm, including at convergence, thus generalizing existing CV approximation methods. Finally, we illustrate the accuracy and computational efficiency of our method through a range of empirical studies.

Selective state-space models (SSMs) are an emerging alternative to the Transformer, offering the unique advantage of parallel training and sequential inference. Although these models have shown promising performance on a variety of tasks, their formal expressiveness and length generalization properties remain underexplored. In this work, we provide insight into the workings of selective SSMs by analyzing their expressiveness and length generalization performance on regular language tasks, i.e., finite-state automaton (FSA) emulation. We address certain limitations of modern SSM-based architectures by introducing the Selective Dense State-Space Model (SD-SSM), the first selective SSM that exhibits perfect length generalization on a set of various regular language tasks using a single layer. It utilizes a dictionary of dense transition matrices, a softmax selection mechanism that creates a convex combination of dictionary matrices at each time step, and a readout consisting of layer normalization followed by a linear map. We then proceed to evaluate variants of diagonal selective SSMs by considering their empirical performance on commutative and non-commutative automata. We explain the experimental results with theoretical considerations. Our code is available at https://github.com/IBM/selective-dense-state-space-model.

Machine unlearning -- efficiently removing the effect of a small "forget set" of training data on a pre-trained machine learning model -- has recently attracted significant research interest. Despite this interest, however, recent work shows that existing machine unlearning techniques do not hold up to thorough evaluation in non-convex settings. In this work, we introduce a new machine unlearning technique that exhibits strong empirical performance even in such challenging settings. Our starting point is the perspective that the goal of unlearning is to produce a model whose outputs are statistically indistinguishable from those of a model re-trained on all but the forget set. This perspective naturally suggests a reduction from the unlearning problem to that of data attribution, where the goal is to predict the effect of changing the training set on a model's outputs. Thus motivated, we propose the following meta-algorithm, which we call Datamodel Matching (DMM): given a trained model, we (a) use data attribution to predict the output of the model if it were re-trained on all but the forget set points; then (b) fine-tune the pre-trained model to match these predicted outputs. In a simple convex setting, we show how this approach provably outperforms a variety of iterative unlearning algorithms. Empirically, we use a combination of existing evaluations and a new metric based on the KL-divergence to show that even in non-convex settings, DMM achieves strong unlearning performance relative to existing algorithms. An added benefit of DMM is that it is a meta-algorithm, in the sense that future advances in data attribution translate directly into better unlearning algorithms, pointing to a clear direction for future progress in unlearning.

The remarkable success in neural networks provokes the selective rationalization. It explains the prediction results by identifying a small subset of the inputs sufficient to support them. Since existing methods still suffer from adopting the shortcuts in data to compose rationales and limited large-scale annotated rationales by human, in this paper, we propose a Shortcuts-fused Selective Rationalization (SSR) method, which boosts the rationalization by discovering and exploiting potential shortcuts. Specifically, SSR first designs a shortcuts discovery approach to detect several potential shortcuts. Then, by introducing the identified shortcuts, we propose two strategies to mitigate the problem of utilizing shortcuts to compose rationales. Finally, we develop two data augmentations methods to close the gap in the number of annotated rationales. Extensive experimental results on real-world datasets clearly validate the effectiveness of our proposed method.

Given the generational gap in available hardware between lay practitioners and the most endowed institutions, LLMs are becoming increasingly inaccessible as they grow in size. Whilst many approaches have been proposed to compress LLMs to make their resource consumption manageable, these methods themselves tend to be resource intensive, putting them out of the reach of the very user groups they target. In this work, we explore the problem of structured pruning of LLMs using only forward passes. We seek to empower practitioners to prune models so large that their available hardware has just enough memory to run inference. We develop Bonsai, a gradient-free, perturbative pruning method capable of delivering small, fast, and accurate pruned models. We observe that Bonsai outputs pruned models that (i) outperform those generated by more expensive gradient-based structured pruning methods, and (ii) are twice as fast (with comparable accuracy) as those generated by semi-structured pruning methods requiring comparable resources as Bonsai. We also leverage Bonsai to produce a new sub-2B model using a single A6000 that yields state-of-the-art performance on 4/6 tasks on the Huggingface Open LLM leaderboard.

Continual domain shift poses a significant challenge in real-world applications, particularly in situations where labeled data is not available for new domains. The challenge of acquiring knowledge in this problem setting is referred to as unsupervised continual domain shift learning. Existing methods for domain adaptation and generalization have limitations in addressing this issue, as they focus either on adapting to a specific domain or generalizing to unseen domains, but not both. In this paper, we propose Complementary Domain Adaptation and Generalization (CoDAG), a simple yet effective learning framework that combines domain adaptation and generalization in a complementary manner to achieve three major goals of unsupervised continual domain shift learning: adapting to a current domain, generalizing to unseen domains, and preventing forgetting of previously seen domains. Our approach is model-agnostic, meaning that it is compatible with any existing domain adaptation and generalization algorithms. We evaluate CoDAG on several benchmark datasets and demonstrate that our model outperforms state-of-the-art models in all datasets and evaluation metrics, highlighting its effectiveness and robustness in handling unsupervised continual domain shift learning.

As Large Language Models (LLMs) excel across tasks and specialized domains, scaling LLMs based on existing models has garnered significant attention, which faces the challenge of decreasing performance when combining disparate models. Various techniques have been proposed for the aggregation of pre-trained LLMs, including model merging, Mixture-of-Experts, and stacking. Despite their merits, a comprehensive comparison and synergistic application of them to a diverse model zoo is yet to be adequately addressed. In light of this research gap, this paper introduces Model-GLUE, a holistic LLM scaling guideline. First, our work starts with a benchmarking of existing LLM scaling techniques, especially selective merging, and variants of mixture. Utilizing the insights from the benchmark results, we formulate an strategy for the selection and aggregation of a heterogeneous model zoo characterizing different architectures and initialization. Our methodology involves the clustering of mergeable models and optimal merging strategy selection, and the integration of clusters through a model mixture. Finally, evidenced by our experiments on a diverse Llama-2-based model zoo, Model-GLUE shows an average performance enhancement of 5.61%, achieved without additional training. Codes are available at: https://github.com/Model-GLUE/Model-GLUE.

We study robustness to test-time adversarial attacks in the regression setting with ell_p losses and arbitrary perturbation sets. We address the question of which function classes are PAC learnable in this setting. We show that classes of finite fat-shattering dimension are learnable in both realizable and agnostic settings. Moreover, for convex function classes, they are even properly learnable. In contrast, some non-convex function classes provably require improper learning algorithms. Our main technique is based on a construction of an adversarially robust sample compression scheme of a size determined by the fat-shattering dimension. Along the way, we introduce a novel agnostic sample compression scheme for real-valued functions, which may be of independent interest.

A pivotal advancement in the progress of large language models (LLMs) is the emergence of the Mixture-of-Experts (MoE) LLMs. Compared to traditional LLMs, MoE LLMs can achieve higher performance with fewer parameters, but it is still hard to deploy them due to their immense parameter sizes. Different from previous weight pruning methods that rely on specifically designed hardware, this paper mainly aims to enhance the deployment efficiency of MoE LLMs by introducing plug-and-play expert-level sparsification techniques. Specifically, we propose, for the first time to our best knowledge, post-training approaches for task-agnostic and task-specific expert pruning and skipping of MoE LLMs, tailored to improve deployment efficiency while maintaining model performance across a wide range of tasks. Extensive experiments show that our proposed methods can simultaneously reduce model sizes and increase the inference speed, while maintaining satisfactory performance. Data and code will be available at https://github.com/Lucky-Lance/Expert_Sparsity.

We investigate the problem of stochastic, combinatorial multi-armed bandits where the learner only has access to bandit feedback and the reward function can be non-linear. We provide a general framework for adapting discrete offline approximation algorithms into sublinear alpha-regret methods that only require bandit feedback, achieving Oleft(T^2{3}log(T)^1{3}right) expected cumulative alpha-regret dependence on the horizon T. The framework only requires the offline algorithms to be robust to small errors in function evaluation. The adaptation procedure does not even require explicit knowledge of the offline approximation algorithm -- the offline algorithm can be used as black box subroutine. To demonstrate the utility of the proposed framework, the proposed framework is applied to multiple problems in submodular maximization, adapting approximation algorithms for cardinality and for knapsack constraints. The new CMAB algorithms for knapsack constraints outperform a full-bandit method developed for the adversarial setting in experiments with real-world data.

Ensembles of independently trained neural networks are a state-of-the-art approach to estimate predictive uncertainty in Deep Learning, and can be interpreted as an approximation of the posterior distribution via a mixture of delta functions. The training of ensembles relies on non-convexity of the loss landscape and random initialization of their individual members, making the resulting posterior approximation uncontrolled. This paper proposes a novel and principled method to tackle this limitation, minimizing an f-divergence between the true posterior and a kernel density estimator (KDE) in a function space. We analyze this objective from a combinatorial point of view, and show that it is submodular with respect to mixture components for any f. Subsequently, we consider the problem of greedy ensemble construction. From the marginal gain on the negative f-divergence, which quantifies an improvement in posterior approximation yielded by adding a new component into the KDE, we derive a novel diversity term for ensemble methods. The performance of our approach is demonstrated on computer vision out-of-distribution detection benchmarks in a range of architectures trained on multiple datasets. The source code of our method is made publicly available at https://github.com/Oulu-IMEDS/greedy_ensembles_training.

Decision trees are renowned for their interpretability capability to achieve high predictive performance, especially on tabular data. Traditionally, they are constructed through recursive algorithms, where they partition the data at every node in a tree. However, identifying the best partition is challenging, as decision trees optimized for local segments may not bring global generalization. To address this, we introduce MetaTree, which trains a transformer-based model on filtered outputs from classical algorithms to produce strong decision trees for classification. Specifically, we fit both greedy decision trees and optimized decision trees on a large number of datasets. We then train MetaTree to produce the trees that achieve strong generalization performance. This training enables MetaTree to not only emulate these algorithms, but also to intelligently adapt its strategy according to the context, thereby achieving superior generalization performance.

The field of medical image segmentation is hindered by the scarcity of large, publicly available annotated datasets. Not all datasets are made public for privacy reasons, and creating annotations for a large dataset is time-consuming and expensive, as it requires specialized expertise to accurately identify regions of interest (ROIs) within the images. To address these challenges, we evaluate the performance of the Segment Anything Model (SAM) as an annotation tool for medical data by using it to produce so-called "pseudo labels" on the Medical Segmentation Decathlon (MSD) computed tomography (CT) tasks. The pseudo labels are then used in place of ground truth labels to train a UNet model in a weakly-supervised manner. We experiment with different prompt types on SAM and find that the bounding box prompt is a simple yet effective method for generating pseudo labels. This method allows us to develop a weakly-supervised model that performs comparably to a fully supervised model.

We investigate a general formulation for clustering and transductive few-shot learning, which integrates prototype-based objectives, Laplacian regularization and supervision constraints from a few labeled data points. We propose a concave-convex relaxation of the problem, and derive a computationally efficient block-coordinate bound optimizer, with convergence guarantee. At each iteration,our optimizer computes independent (parallel) updates for each point-to-cluster assignment. Therefore, it could be trivially distributed for large-scale clustering and few-shot tasks. Furthermore, we provides a thorough convergence analysis based on point-to-set maps. Were port comprehensive clustering and few-shot learning experiments over various data sets, showing that our method yields competitive performances, in term of accuracy and optimization quality, while scaling up to large problems. Using standard training on the base classes, without resorting to complex meta-learning and episodic-training strategies, our approach outperforms state-of-the-art few-shot methods by significant margins, across various models, settings and data sets. Surprisingly, we found that even standard clustering procedures (e.g., K-means), which correspond to particular, non-regularized cases of our general model, already achieve competitive performances in comparison to the state-of-the-art in few-shot learning. These surprising results point to the limitations of the current few-shot benchmarks, and question the viability of a large body of convoluted few-shot learning techniques in the recent literature.

Domain Generalization aims to develop models that can generalize to novel and unseen data distributions. In this work, we study how model architectures and pre-training objectives impact feature richness and propose a method to effectively leverage them for domain generalization. Specifically, given a pre-trained feature space, we first discover latent domain structures, referred to as pseudo-domains, that capture domain-specific variations in an unsupervised manner. Next, we augment existing classifiers with these complementary pseudo-domain representations making them more amenable to diverse unseen test domains. We analyze how different pre-training feature spaces differ in the domain-specific variances they capture. Our empirical studies reveal that features from diffusion models excel at separating domains in the absence of explicit domain labels and capture nuanced domain-specific information. On 5 datasets, we show that our very simple framework improves generalization to unseen domains by a maximum test accuracy improvement of over 4% compared to the standard baseline Empirical Risk Minimization (ERM). Crucially, our method outperforms most algorithms that access domain labels during training.

Predictive multiplicity refers to the phenomenon in which classification tasks may admit multiple competing models that achieve almost-equally-optimal performance, yet generate conflicting outputs for individual samples. This presents significant concerns, as it can potentially result in systemic exclusion, inexplicable discrimination, and unfairness in practical applications. Measuring and mitigating predictive multiplicity, however, is computationally challenging due to the need to explore all such almost-equally-optimal models, known as the Rashomon set, in potentially huge hypothesis spaces. To address this challenge, we propose a novel framework that utilizes dropout techniques for exploring models in the Rashomon set. We provide rigorous theoretical derivations to connect the dropout parameters to properties of the Rashomon set, and empirically evaluate our framework through extensive experimentation. Numerical results show that our technique consistently outperforms baselines in terms of the effectiveness of predictive multiplicity metric estimation, with runtime speedup up to 20times sim 5000times. With efficient Rashomon set exploration and metric estimation, mitigation of predictive multiplicity is then achieved through dropout ensemble and model selection.

Diffusion-based generative models (DBGMs) perturb data to a target noise distribution and reverse this process to generate samples. The choice of noising process, or inference diffusion process, affects both likelihoods and sample quality. For example, extending the inference process with auxiliary variables leads to improved sample quality. While there are many such multivariate diffusions to explore, each new one requires significant model-specific analysis, hindering rapid prototyping and evaluation. In this work, we study Multivariate Diffusion Models (MDMs). For any number of auxiliary variables, we provide a recipe for maximizing a lower-bound on the MDMs likelihood without requiring any model-specific analysis. We then demonstrate how to parameterize the diffusion for a specified target noise distribution; these two points together enable optimizing the inference diffusion process. Optimizing the diffusion expands easy experimentation from just a few well-known processes to an automatic search over all linear diffusions. To demonstrate these ideas, we introduce two new specific diffusions as well as learn a diffusion process on the MNIST, CIFAR10, and ImageNet32 datasets. We show learned MDMs match or surpass bits-per-dims (BPDs) relative to fixed choices of diffusions for a given dataset and model architecture.

Finding the mode of a high dimensional probability distribution D is a fundamental algorithmic problem in statistics and data analysis. There has been particular interest in efficient methods for solving the problem when D is represented as a mixture model or kernel density estimate, although few algorithmic results with worst-case approximation and runtime guarantees are known. In this work, we significantly generalize a result of (LeeLiMusco:2021) on mode approximation for Gaussian mixture models. We develop randomized dimensionality reduction methods for mixtures involving a broader class of kernels, including the popular logistic, sigmoid, and generalized Gaussian kernels. As in Lee et al.'s work, our dimensionality reduction results yield quasi-polynomial algorithms for mode finding with multiplicative accuracy (1-epsilon) for any epsilon > 0. Moreover, when combined with gradient descent, they yield efficient practical heuristics for the problem. In addition to our positive results, we prove a hardness result for box kernels, showing that there is no polynomial time algorithm for finding the mode of a kernel density estimate, unless P = NP. Obtaining similar hardness results for kernels used in practice (like Gaussian or logistic kernels) is an interesting future direction.

A coreset is a tiny weighted subset of an input set, that closely resembles the loss function, with respect to a certain set of queries. Coresets became prevalent in machine learning as they have shown to be advantageous for many applications. While coreset research is an active research area, unfortunately, coresets are constructed in a problem-dependent manner, where for each problem, a new coreset construction algorithm is usually suggested, a process that may take time or may be hard for new researchers in the field. Even the generic frameworks require additional (problem-dependent) computations or proofs to be done by the user. Besides, many problems do not have (provable) small coresets, limiting their applicability. To this end, we suggest an automatic practical framework for constructing coresets, which requires (only) the input data and the desired cost function from the user, without the need for any other task-related computation to be done by the user. To do so, we reduce the problem of approximating a loss function to an instance of vector summation approximation, where the vectors we aim to sum are loss vectors of a specific subset of the queries, such that we aim to approximate the image of the function on this subset. We show that while this set is limited, the coreset is quite general. An extensive experimental study on various machine learning applications is also conducted. Finally, we provide a ``plug and play" style implementation, proposing a user-friendly system that can be easily used to apply coresets for many problems. Full open source code can be found at https://github.com/alaamaalouf/AutoCoreset{https://github.com/alaamaalouf/AutoCoreset}. We believe that these contributions enable future research and easier use and applications of coresets.

In hematology, computational models offer significant potential to improve diagnostic accuracy, streamline workflows, and reduce the tedious work of analyzing single cells in peripheral blood or bone marrow smears. However, clinical adoption of computational models has been hampered by the lack of generalization due to large batch effects, small dataset sizes, and poor performance in transfer learning from natural images. To address these challenges, we introduce DinoBloom, the first foundation model for single cell images in hematology, utilizing a tailored DINOv2 pipeline. Our model is built upon an extensive collection of 13 diverse, publicly available datasets of peripheral blood and bone marrow smears, the most substantial open-source cohort in hematology so far, comprising over 380,000 white blood cell images. To assess its generalization capability, we evaluate it on an external dataset with a challenging domain shift. We show that our model outperforms existing medical and non-medical vision models in (i) linear probing and k-nearest neighbor evaluations for cell-type classification on blood and bone marrow smears and (ii) weakly supervised multiple instance learning for acute myeloid leukemia subtyping by a large margin. A family of four DinoBloom models (small, base, large, and giant) can be adapted for a wide range of downstream applications, be a strong baseline for classification problems, and facilitate the assessment of batch effects in new datasets. All models are available at github.com/marrlab/DinoBloom.

Interpretability in machine learning (ML) is crucial for high stakes decisions and troubleshooting. In this work, we provide fundamental principles for interpretable ML, and dispel common misunderstandings that dilute the importance of this crucial topic. We also identify 10 technical challenge areas in interpretable machine learning and provide history and background on each problem. Some of these problems are classically important, and some are recent problems that have arisen in the last few years. These problems are: (1) Optimizing sparse logical models such as decision trees; (2) Optimization of scoring systems; (3) Placing constraints into generalized additive models to encourage sparsity and better interpretability; (4) Modern case-based reasoning, including neural networks and matching for causal inference; (5) Complete supervised disentanglement of neural networks; (6) Complete or even partial unsupervised disentanglement of neural networks; (7) Dimensionality reduction for data visualization; (8) Machine learning models that can incorporate physics and other generative or causal constraints; (9) Characterization of the "Rashomon set" of good models; and (10) Interpretable reinforcement learning. This survey is suitable as a starting point for statisticians and computer scientists interested in working in interpretable machine learning.

Personalized treatment effect estimates are often of interest in high-stakes applications -- thus, before deploying a model estimating such effects in practice, one needs to be sure that the best candidate from the ever-growing machine learning toolbox for this task was chosen. Unfortunately, due to the absence of counterfactual information in practice, it is usually not possible to rely on standard validation metrics for doing so, leading to a well-known model selection dilemma in the treatment effect estimation literature. While some solutions have recently been investigated, systematic understanding of the strengths and weaknesses of different model selection criteria is still lacking. In this paper, instead of attempting to declare a global `winner', we therefore empirically investigate success- and failure modes of different selection criteria. We highlight that there is a complex interplay between selection strategies, candidate estimators and the data used for comparing them, and provide interesting insights into the relative (dis)advantages of different criteria alongside desiderata for the design of further illuminating empirical studies in this context.

Prediction sets capture uncertainty by predicting sets of labels rather than individual labels, enabling downstream decisions to conservatively account for all plausible outcomes. Conformal inference algorithms construct prediction sets guaranteed to contain the true label with high probability. These guarantees fail to hold in the face of distribution shift, which is precisely when reliable uncertainty quantification can be most useful. We propose a novel algorithm for constructing prediction sets with PAC guarantees in the label shift setting. This method estimates the predicted probabilities of the classes in a target domain, as well as the confusion matrix, then propagates uncertainty in these estimates through a Gaussian elimination algorithm to compute confidence intervals for importance weights. Finally, it uses these intervals to construct prediction sets. We evaluate our approach on five datasets: the CIFAR-10, ChestX-Ray and Entity-13 image datasets, the tabular CDC Heart dataset, and the AGNews text dataset. Our algorithm satisfies the PAC guarantee while producing smaller, more informative, prediction sets compared to several baselines.

As industrial applications are increasingly automated by machine learning models, enforcing personal data ownership and intellectual property rights requires tracing training data back to their rightful owners. Membership inference algorithms approach this problem by using statistical techniques to discern whether a target sample was included in a model's training set. However, existing methods only utilize the unaltered target sample or simple augmentations of the target to compute statistics. Such a sparse sampling of the model's behavior carries little information, leading to poor inference capabilities. In this work, we use adversarial tools to directly optimize for queries that are discriminative and diverse. Our improvements achieve significantly more accurate membership inference than existing methods, especially in offline scenarios and in the low false-positive regime which is critical in legal settings. Code is available at https://github.com/YuxinWenRick/canary-in-a-coalmine.

Mixture-of-Experts (MoE) has been demonstrated as an efficient method to scale up models. By dynamically and sparsely selecting activated experts, MoE can effectively reduce computational costs. Despite the success, we observe that many tokens in the MoE models have uncertain routing results. These tokens have nearly equal scores for choosing each expert, and we demonstrate that this uncertainty can lead to incorrect selections. Inspired by the Global Workspace Theory (GWT), we propose a new fine-tuning method, GW-MoE, to address this issue. The core idea is to broadcast the uncertain tokens across experts during fine-tuning. Therefore, these tokens can acquire the necessary knowledge from any expert during inference and become less sensitive to the choice. GW-MoE does not introduce additional inference overhead. We validate that GW can mitigate the uncertain problem and consistently improve in different tasks (text classification, question answering, summarization, code generation, and mathematical problem solving) and model sizes (650M and 8B parameters).

Learning with few labeled tabular samples is often an essential requirement for industrial machine learning applications as varieties of tabular data suffer from high annotation costs or have difficulties in collecting new samples for novel tasks. Despite the utter importance, such a problem is quite under-explored in the field of tabular learning, and existing few-shot learning schemes from other domains are not straightforward to apply, mainly due to the heterogeneous characteristics of tabular data. In this paper, we propose a simple yet effective framework for few-shot semi-supervised tabular learning, coined Self-generated Tasks from UNlabeled Tables (STUNT). Our key idea is to self-generate diverse few-shot tasks by treating randomly chosen columns as a target label. We then employ a meta-learning scheme to learn generalizable knowledge with the constructed tasks. Moreover, we introduce an unsupervised validation scheme for hyperparameter search (and early stopping) by generating a pseudo-validation set using STUNT from unlabeled data. Our experimental results demonstrate that our simple framework brings significant performance gain under various tabular few-shot learning benchmarks, compared to prior semi- and self-supervised baselines. Code is available at https://github.com/jaehyun513/STUNT.

Tabular data is prevalent across diverse domains in machine learning. While classical methods like tree-based models have long been effective, Deep Neural Network (DNN)-based methods have recently demonstrated promising performance. However, the diverse characteristics of methods and the inherent heterogeneity of tabular datasets make understanding and interpreting tabular methods both challenging and prone to unstable observations. In this paper, we conduct in-depth evaluations and comprehensive analyses of tabular methods, with a particular focus on DNN-based models, using a benchmark of over 300 tabular datasets spanning a wide range of task types, sizes, and domains. First, we perform an extensive comparison of 32 state-of-the-art deep and tree-based methods, evaluating their average performance across multiple criteria. Although method ranks vary across datasets, we empirically find that top-performing methods tend to concentrate within a small subset of tabular models, regardless of the criteria used. Next, we investigate whether the training dynamics of deep tabular models can be predicted based on dataset properties. This approach not only offers insights into the behavior of deep tabular methods but also identifies a core set of "meta-features" that reflect dataset heterogeneity. The other subset includes datasets where method ranks are consistent with the overall benchmark, acting as a reliable probe for further tabular analysis.

This paper addresses the difficult problem of finding an optimal neural architecture design for a given image classification task. We propose a method that aggregates two main results of the previous state-of-the-art in neural architecture search. These are, appealing to the strong sampling efficiency of a search scheme based on sequential model-based optimization (SMBO), and increasing training efficiency by sharing weights among sampled architectures. Sequential search has previously demonstrated its capabilities to find state-of-the-art neural architectures for image classification. However, its computational cost remains high, even unreachable under modest computational settings. Affording SMBO with weight-sharing alleviates this problem. On the other hand, progressive search with SMBO is inherently greedy, as it leverages a learned surrogate function to predict the validation error of neural architectures. This prediction is directly used to rank the sampled neural architectures. We propose to attenuate the greediness of the original SMBO method by relaxing the role of the surrogate function so it predicts architecture sampling probability instead. We demonstrate with experiments on the CIFAR-10 dataset that our method, denominated Efficient progressive neural architecture search (EPNAS), leads to increased search efficiency, while retaining competitiveness of found architectures.

Choosing which properties of the data to use as input to multivariate decision algorithms -- a.k.a. feature selection -- is an important step in solving any problem with machine learning. While there is a clear trend towards training sophisticated deep networks on large numbers of relatively unprocessed inputs (so-called automated feature engineering), for many tasks in physics, sets of theoretically well-motivated and well-understood features already exist. Working with such features can bring many benefits, including greater interpretability, reduced training and run time, and enhanced stability and robustness. We develop a new feature selection method based on Distance Correlation (DisCo), and demonstrate its effectiveness on the tasks of boosted top- and W-tagging. Using our method to select features from a set of over 7,000 energy flow polynomials, we show that we can match the performance of much deeper architectures, by using only ten features and two orders-of-magnitude fewer model parameters.

Ensembling is among the most popular tools in machine learning (ML) due to its effectiveness in minimizing variance and thus improving generalization. Most ensembling methods for black-box base learners fall under the umbrella of "stacked generalization," namely training an ML algorithm that takes the inferences from the base learners as input. While stacking has been widely applied in practice, its theoretical properties are poorly understood. In this paper, we prove a novel result, showing that choosing the best stacked generalization from a (finite or finite-dimensional) family of stacked generalizations based on cross-validated performance does not perform "much worse" than the oracle best. Our result strengthens and significantly extends the results in Van der Laan et al. (2007). Inspired by the theoretical analysis, we further propose a particular family of stacked generalizations in the context of probabilistic forecasting, each one with a different sensitivity for how much the ensemble weights are allowed to vary across items, timestamps in the forecast horizon, and quantiles. Experimental results demonstrate the performance gain of the proposed method.

Model pruning seeks to induce sparsity in a deep neural network's various connection matrices, thereby reducing the number of nonzero-valued parameters in the model. Recent reports (Han et al., 2015; Narang et al., 2017) prune deep networks at the cost of only a marginal loss in accuracy and achieve a sizable reduction in model size. This hints at the possibility that the baseline models in these experiments are perhaps severely over-parameterized at the outset and a viable alternative for model compression might be to simply reduce the number of hidden units while maintaining the model's dense connection structure, exposing a similar trade-off in model size and accuracy. We investigate these two distinct paths for model compression within the context of energy-efficient inference in resource-constrained environments and propose a new gradual pruning technique that is simple and straightforward to apply across a variety of models/datasets with minimal tuning and can be seamlessly incorporated within the training process. We compare the accuracy of large, but pruned models (large-sparse) and their smaller, but dense (small-dense) counterparts with identical memory footprint. Across a broad range of neural network architectures (deep CNNs, stacked LSTM, and seq2seq LSTM models), we find large-sparse models to consistently outperform small-dense models and achieve up to 10x reduction in number of non-zero parameters with minimal loss in accuracy.

In response to recent data regulation requirements, machine unlearning (MU) has emerged as a critical process to remove the influence of specific examples from a given model. Although exact unlearning can be achieved through complete model retraining using the remaining dataset, the associated computational costs have driven the development of efficient, approximate unlearning techniques. Moving beyond data-centric MU approaches, our study introduces a novel model-based perspective: model sparsification via weight pruning, which is capable of reducing the gap between exact unlearning and approximate unlearning. We show in both theory and practice that model sparsity can boost the multi-criteria unlearning performance of an approximate unlearner, closing the approximation gap, while continuing to be efficient. This leads to a new MU paradigm, termed prune first, then unlearn, which infuses a sparse model prior into the unlearning process. Building on this insight, we also develop a sparsity-aware unlearning method that utilizes sparsity regularization to enhance the training process of approximate unlearning. Extensive experiments show that our proposals consistently benefit MU in various unlearning scenarios. A notable highlight is the 77% unlearning efficacy gain of fine-tuning (one of the simplest unlearning methods) when using sparsity-aware unlearning. Furthermore, we demonstrate the practical impact of our proposed MU methods in addressing other machine learning challenges, such as defending against backdoor attacks and enhancing transfer learning. Codes are available at https://github.com/OPTML-Group/Unlearn-Sparse.

Machine learning models always make a prediction, even when it is likely to be inaccurate. This behavior should be avoided in many decision support applications, where mistakes can have severe consequences. Albeit already studied in 1970, machine learning with rejection recently gained interest. This machine learning subfield enables machine learning models to abstain from making a prediction when likely to make a mistake. This survey aims to provide an overview on machine learning with rejection. We introduce the conditions leading to two types of rejection, ambiguity and novelty rejection, which we carefully formalize. Moreover, we review and categorize strategies to evaluate a model's predictive and rejective quality. Additionally, we define the existing architectures for models with rejection and describe the standard techniques for learning such models. Finally, we provide examples of relevant application domains and show how machine learning with rejection relates to other machine learning research areas.

Active Domain Adaptation (ADA) queries the labels of a small number of selected target samples to help adapting a model from a source domain to a target domain. The local context of queried data is important, especially when the domain gap is large. However, this has not been fully explored by existing ADA works. In this paper, we propose a Local context-aware ADA framework, named LADA, to address this issue. To select informative target samples, we devise a novel criterion based on the local inconsistency of model predictions. Since the labeling budget is usually small, fine-tuning model on only queried data can be inefficient. We progressively augment labeled target data with the confident neighbors in a class-balanced manner. Experiments validate that the proposed criterion chooses more informative target samples than existing active selection strategies. Furthermore, our full method clearly surpasses recent ADA arts on various benchmarks. Code is available at https://github.com/tsun/LADA.

Deep Ensembles are a simple, reliable, and effective method of improving both the predictive performance and uncertainty estimates of deep learning approaches. However, they are widely criticised as being computationally expensive, due to the need to deploy multiple independent models. Recent work has challenged this view, showing that for predictive accuracy, ensembles can be more computationally efficient (at inference) than scaling single models within an architecture family. This is achieved by cascading ensemble members via an early-exit approach. In this work, we investigate extending these efficiency gains to tasks related to uncertainty estimation. As many such tasks, e.g. selective classification, are binary classification, our key novel insight is to only pass samples within a window close to the binary decision boundary to later cascade stages. Experiments on ImageNet-scale data across a number of network architectures and uncertainty tasks show that the proposed window-based early-exit approach is able to achieve a superior uncertainty-computation trade-off compared to scaling single models. For example, a cascaded EfficientNet-B2 ensemble is able to achieve similar coverage at 5% risk as a single EfficientNet-B4 with <30% the number of MACs. We also find that cascades/ensembles give more reliable improvements on OOD data vs scaling models up. Code for this work is available at: https://github.com/Guoxoug/window-early-exit.

Designing recommendation systems with limited or no available training data remains a challenge. To that end, a new combinatorial optimization problem is formulated to generate optimized item selection for experimentation with the goal to shorten the time for collecting randomized training data. We first present an overview of the optimized item selection problem and a multi-level optimization framework to solve it. The approach integrates techniques from discrete optimization, unsupervised clustering, and latent text embeddings. We then discuss how to incorporate optimized item selection with active learning as part of randomized exploration in an ongoing fashion.

User specifications or legal frameworks often require information to be removed from pretrained models, including large language models (LLMs). This requires deleting or "forgetting" a set of data points from an already-trained model, which typically degrades its performance on other data points. Thus, a balance must be struck between removing information and keeping the model's other abilities intact, with a failure to balance this trade-off leading to poor deletion or an unusable model. To this end, we propose UPCORE (Utility-Preserving Coreset Selection), a method-agnostic data selection framework for mitigating collateral damage during unlearning. Finding that the model damage is correlated with the variance of the model's representations on the forget set, we selectively prune the forget set to remove outliers, thereby minimizing model degradation after unlearning. We evaluate UPCORE across three standard unlearning methods consistently achieving a superior balance between the competing objectives of deletion efficacy and model preservation. To better evaluate this trade-off, we introduce a new metric, measuring the area-under-the-curve (AUC) across standard metrics. We find that UPCORE improves both standard metrics and AUC, benefitting from positive transfer between the coreset and pruned points while reducing negative transfer from the forget set to points outside of it.

Protein design, a grand challenge of the day, involves optimization on a fitness landscape, and leading methods adopt a model-based approach where a model is trained on a training set (protein sequences and fitness) and proposes candidates to explore next. These methods are challenged by sparsity of high-fitness samples in the training set, a problem that has been in the literature. A less recognized but equally important problem stems from the distribution of training samples in the design space: leading methods are not designed for scenarios where the desired optimum is in a region that is not only poorly represented in training data, but also relatively far from the highly represented low-fitness regions. We show that this problem of "separation" in the design space is a significant bottleneck in existing model-based optimization tools and propose a new approach that uses a novel VAE as its search model to overcome the problem. We demonstrate its advantage over prior methods in robustly finding improved samples, regardless of the imbalance and separation between low- and high-fitness training samples. Our comprehensive benchmark on real and semi-synthetic protein datasets as well as solution design for physics-informed neural networks, showcases the generality of our approach in discrete and continuous design spaces. Our implementation is available at https://github.com/sabagh1994/PGVAE.

We employ random matrix theory to establish consistency of generalized cross validation (GCV) for estimating prediction risks of sketched ridge regression ensembles, enabling efficient and consistent tuning of regularization and sketching parameters. Our results hold for a broad class of asymptotically free sketches under very mild data assumptions. For squared prediction risk, we provide a decomposition into an unsketched equivalent implicit ridge bias and a sketching-based variance, and prove that the risk can be globally optimized by only tuning sketch size in infinite ensembles. For general subquadratic prediction risk functionals, we extend GCV to construct consistent risk estimators, and thereby obtain distributional convergence of the GCV-corrected predictions in Wasserstein-2 metric. This in particular allows construction of prediction intervals with asymptotically correct coverage conditional on the training data. We also propose an "ensemble trick" whereby the risk for unsketched ridge regression can be efficiently estimated via GCV using small sketched ridge ensembles. We empirically validate our theoretical results using both synthetic and real large-scale datasets with practical sketches including CountSketch and subsampled randomized discrete cosine transforms.

Sparse Mixture of Expert (SMoE) models have emerged as a scalable alternative to dense models in language modeling. These models use conditionally activated feedforward subnetworks in transformer blocks, allowing for a separation between total model parameters and per-example computation. However, large token-routed SMoE models face a significant challenge: during inference, the entire model must be used for a sequence or a batch, resulting in high latencies in a distributed setting that offsets the advantages of per-token sparse activation. Our research explores task-specific model pruning to inform decisions about designing SMoE architectures, mainly modulating the choice of expert counts in pretraining. We investigate whether such pruned models offer advantages over smaller SMoE models trained from scratch, when evaluating and comparing them individually on tasks. To that end, we introduce an adaptive task-aware pruning technique UNCURL to reduce the number of experts per MoE layer in an offline manner post-training. Our findings reveal a threshold pruning factor for the reduction that depends on the number of experts used in pretraining, above which, the reduction starts to degrade model performance. These insights contribute to our understanding of model design choices when pretraining with SMoE architectures, particularly useful when considering task-specific inference optimization for later stages.

Bayesian neural networks (BNNs) offer uncertainty quantification but come with the downside of substantially increased training and inference costs. Sparse BNNs have been investigated for efficient inference, typically by either slowly introducing sparsity throughout the training or by post-training compression of dense BNNs. The dilemma of how to cut down massive training costs remains, particularly given the requirement to learn about the uncertainty. To solve this challenge, we introduce Sparse Subspace Variational Inference (SSVI), the first fully sparse BNN framework that maintains a consistently highly sparse Bayesian model throughout the training and inference phases. Starting from a randomly initialized low-dimensional sparse subspace, our approach alternately optimizes the sparse subspace basis selection and its associated parameters. While basis selection is characterized as a non-differentiable problem, we approximate the optimal solution with a removal-and-addition strategy, guided by novel criteria based on weight distribution statistics. Our extensive experiments show that SSVI sets new benchmarks in crafting sparse BNNs, achieving, for instance, a 10-20x compression in model size with under 3\% performance drop, and up to 20x FLOPs reduction during training compared with dense VI training. Remarkably, SSVI also demonstrates enhanced robustness to hyperparameters, reducing the need for intricate tuning in VI and occasionally even surpassing VI-trained dense BNNs on both accuracy and uncertainty metrics.

This monograph presents the main complexity theorems in convex optimization and their corresponding algorithms. Starting from the fundamental theory of black-box optimization, the material progresses towards recent advances in structural optimization and stochastic optimization. Our presentation of black-box optimization, strongly influenced by Nesterov's seminal book and Nemirovski's lecture notes, includes the analysis of cutting plane methods, as well as (accelerated) gradient descent schemes. We also pay special attention to non-Euclidean settings (relevant algorithms include Frank-Wolfe, mirror descent, and dual averaging) and discuss their relevance in machine learning. We provide a gentle introduction to structural optimization with FISTA (to optimize a sum of a smooth and a simple non-smooth term), saddle-point mirror prox (Nemirovski's alternative to Nesterov's smoothing), and a concise description of interior point methods. In stochastic optimization we discuss stochastic gradient descent, mini-batches, random coordinate descent, and sublinear algorithms. We also briefly touch upon convex relaxation of combinatorial problems and the use of randomness to round solutions, as well as random walks based methods.

The transferability of adversarial examples is a key issue in the security of deep neural networks. The possibility of an adversarial example crafted for a source model fooling another targeted model makes the threat of adversarial attacks more realistic. Measuring transferability is a crucial problem, but the Attack Success Rate alone does not provide a sound evaluation. This paper proposes a new methodology for evaluating transferability by putting distortion in a central position. This new tool shows that transferable attacks may perform far worse than a black box attack if the attacker randomly picks the source model. To address this issue, we propose a new selection mechanism, called FiT, which aims at choosing the best source model with only a few preliminary queries to the target. Our experimental results show that FiT is highly effective at selecting the best source model for multiple scenarios such as single-model attacks, ensemble-model attacks and multiple attacks (Code available at: https://github.com/t-maho/transferability_measure_fit).

In high dimension, low sample size (HDLSS) settings, classifiers based on Euclidean distances like the nearest neighbor classifier and the average distance classifier perform quite poorly if differences between locations of the underlying populations get masked by scale differences. To rectify this problem, several modifications of these classifiers have been proposed in the literature. However, existing methods are confined to location and scale differences only, and often fail to discriminate among populations differing outside of the first two moments. In this article, we propose some simple transformations of these classifiers resulting into improved performance even when the underlying populations have the same location and scale. We further propose a generalization of these classifiers based on the idea of grouping of variables. The high-dimensional behavior of the proposed classifiers is studied theoretically. Numerical experiments with a variety of simulated examples as well as an extensive analysis of real data sets exhibit advantages of the proposed methods.

Training dense LLMs requires enormous amounts of data and centralized compute, which introduces fundamental bottlenecks and ever-growing costs for large models. Several studies aim to reduce this dependency on centralization by reducing the communication overhead of training dense models. Taking this idea of reducing communication overhead to a natural extreme, by training embarrassingly parallelizable ensembles of small independent experts, has been shown to outperform large dense models trained in traditional centralized settings. However, existing studies do not take into account underlying differences amongst data domains and treat them as monolithic, regardless of their underlying complexity, size, or distribution. In this paper, we explore the effects of introducing heterogeneity to these ensembles of domain expert models. Specifically, by allowing models within the ensemble to vary in size--as well as the number of training steps taken depending on the training data's domain--we study the effect heterogeneity has on these ensembles when evaluated against domains included in, and excluded from, the training set. We use the same compute budget to train heterogeneous ensembles and homogeneous baselines for comparison. We show that the heterogeneous ensembles achieve the lowest perplexity scores in 20 out of the 21 data domains used in the evaluation. Our code is available at https://github.com/gensyn-ai/hdee.

A key challenge of modern machine learning systems is to achieve Out-of-Distribution (OOD) generalization -- generalizing to target data whose distribution differs from that of source data. Despite its significant importance, the fundamental question of ``what are the most effective algorithms for OOD generalization'' remains open even under the standard setting of covariate shift. This paper addresses this fundamental question by proving that, surprisingly, classical Maximum Likelihood Estimation (MLE) purely using source data (without any modification) achieves the minimax optimality for covariate shift under the well-specified setting. That is, no algorithm performs better than MLE in this setting (up to a constant factor), justifying MLE is all you need. Our result holds for a very rich class of parametric models, and does not require any boundedness condition on the density ratio. We illustrate the wide applicability of our framework by instantiating it to three concrete examples -- linear regression, logistic regression, and phase retrieval. This paper further complement the study by proving that, under the misspecified setting, MLE is no longer the optimal choice, whereas Maximum Weighted Likelihood Estimator (MWLE) emerges as minimax optimal in certain scenarios.

The emergence of large-scale Mixture of Experts (MoE) models has marked a significant advancement in artificial intelligence, offering enhanced model capacity and computational efficiency through conditional computation. However, the deployment and inference of these models present substantial challenges in terms of computational resources, latency, and energy efficiency. This comprehensive survey systematically analyzes the current landscape of inference optimization techniques for MoE models across the entire system stack. We first establish a taxonomical framework that categorizes optimization approaches into model-level, system-level, and hardware-level optimizations. At the model level, we examine architectural innovations including efficient expert design, attention mechanisms, various compression techniques such as pruning, quantization, and knowledge distillation, as well as algorithm improvement including dynamic routing strategies and expert merging methods. At the system level, we investigate distributed computing approaches, load balancing mechanisms, and efficient scheduling algorithms that enable scalable deployment. Furthermore, we delve into hardware-specific optimizations and co-design strategies that maximize throughput and energy efficiency. This survey not only provides a structured overview of existing solutions but also identifies key challenges and promising research directions in MoE inference optimization. Our comprehensive analysis serves as a valuable resource for researchers and practitioners working on large-scale deployment of MoE models in resource-constrained environments. To facilitate ongoing updates and the sharing of cutting-edge advances in MoE inference optimization research, we have established a repository accessible at https://github.com/MoE-Inf/awesome-moe-inference/.

Given a matrix Min R^{mtimes n}, the low rank matrix completion problem asks us to find a rank-k approximation of M as UV^top for Uin R^{mtimes k} and Vin R^{ntimes k} by only observing a few entries specified by a set of entries Omegasubseteq [m]times [n]. In particular, we examine an approach that is widely used in practice -- the alternating minimization framework. Jain, Netrapalli and Sanghavi~jns13 showed that if M has incoherent rows and columns, then alternating minimization provably recovers the matrix M by observing a nearly linear in n number of entries. While the sample complexity has been subsequently improved~glz17, alternating minimization steps are required to be computed exactly. This hinders the development of more efficient algorithms and fails to depict the practical implementation of alternating minimization, where the updates are usually performed approximately in favor of efficiency. In this paper, we take a major step towards a more efficient and error-robust alternating minimization framework. To this end, we develop an analytical framework for alternating minimization that can tolerate moderate amount of errors caused by approximate updates. Moreover, our algorithm runs in time widetilde O(|Omega| k), which is nearly linear in the time to verify the solution while preserving the sample complexity. This improves upon all prior known alternating minimization approaches which require widetilde O(|Omega| k^2) time.

Large, pre-trained models are problematic to use in resource constrained applications. Fortunately, task-aware structured pruning methods offer a solution. These approaches reduce model size by dropping structural units like layers and attention heads in a manner that takes into account the end-task. However, these pruning algorithms require more task-specific data than is typically available. We propose a framework which combines structured pruning with transfer learning to reduce the need for task-specific data. Our empirical results answer questions such as: How should the two tasks be coupled? What parameters should be transferred? And, when during training should transfer learning be introduced? Leveraging these insights, we demonstrate that our framework results in pruned models with improved generalization over strong baselines.

In an era where accumulating data is easy and storing it inexpensive, feature selection plays a central role in helping to reduce the high-dimensionality of huge amounts of otherwise meaningless data. In this paper, we propose a graph-based method for feature selection that ranks features by identifying the most important ones into arbitrary set of cues. Mapping the problem on an affinity graph-where features are the nodes-the solution is given by assessing the importance of nodes through some indicators of centrality, in particular, the Eigen-vector Centrality (EC). The gist of EC is to estimate the importance of a feature as a function of the importance of its neighbors. Ranking central nodes individuates candidate features, which turn out to be effective from a classification point of view, as proved by a thoroughly experimental section. Our approach has been tested on 7 diverse datasets from recent literature (e.g., biological data and object recognition, among others), and compared against filter, embedded and wrappers methods. The results are remarkable in terms of accuracy, stability and low execution time.

This paper introduces an efficient fine-tuning method for large pre-trained models, offering strong in-distribution (ID) and out-of-distribution (OOD) performance. Breaking away from traditional practices that need a multitude of fine-tuned models for averaging, our approach employs significantly fewer models to achieve final weights yet yield superior accuracy. Drawing from key insights in the weight space of fine-tuned weights, we uncover a strong link between the performance and proximity to the center of weight space. Based on this, we introduce a method that approximates a center-close weight using only two fine-tuned models, applicable during or after training. Our innovative layer-wise weight averaging technique surpasses state-of-the-art model methods such as Model Soup, utilizing only two fine-tuned models. This strategy can be aptly coined Model Stock, highlighting its reliance on selecting a minimal number of models to draw a more optimized-averaged model. We demonstrate the efficacy of Model Stock with fine-tuned models based upon pre-trained CLIP architectures, achieving remarkable performance on both ID and OOD tasks on the standard benchmarks, all while barely bringing extra computational demands. Our code and pre-trained models are available at https://github.com/naver-ai/model-stock.

Nesterov's accelerated gradient (AG) is a popular technique to optimize objective functions comprising two components: a convex loss and a penalty function. While AG methods perform well for convex penalties, such as the LASSO, convergence issues may arise when it is applied to nonconvex penalties, such as SCAD. A recent proposal generalizes Nesterov's AG method to the nonconvex setting. The proposed algorithm requires specification of several hyperparameters for its practical application. Aside from some general conditions, there is no explicit rule for selecting the hyperparameters, and how different selection can affect convergence of the algorithm. In this article, we propose a hyperparameter setting based on the complexity upper bound to accelerate convergence, and consider the application of this nonconvex AG algorithm to high-dimensional linear and logistic sparse learning problems. We further establish the rate of convergence and present a simple and useful bound to characterize our proposed optimal damping sequence. Simulation studies show that convergence can be made, on average, considerably faster than that of the conventional proximal gradient algorithm. Our experiments also show that the proposed method generally outperforms the current state-of-the-art methods in terms of signal recovery.

The Combined Algorithm Selection and Hyperparameters optimization (CASH) problem is one of the fundamental problems in Automated Machine Learning (AutoML). Motivated by the success of ensemble learning, recent AutoML systems build post-hoc ensembles to output the final predictions instead of using the best single learner. However, while most CASH methods focus on searching for a single learner with the best performance, they neglect the diversity among base learners (i.e., they may suggest similar configurations to previously evaluated ones), which is also a crucial consideration when building an ensemble. To tackle this issue and further enhance the ensemble performance, we propose DivBO, a diversity-aware framework to inject explicit search of diversity into the CASH problems. In the framework, we propose to use a diversity surrogate to predict the pair-wise diversity of two unseen configurations. Furthermore, we introduce a temporary pool and a weighted acquisition function to guide the search of both performance and diversity based on Bayesian optimization. Empirical results on 15 public datasets show that DivBO achieves the best average ranks (1.82 and 1.73) on both validation and test errors among 10 compared methods, including post-hoc designs in recent AutoML systems and state-of-the-art baselines for ensemble learning on CASH problems.