AI & ML interests
Our research group applies artificial intelligence to two main areas in chemical and biomedical sciences: 1. Bioactive molecule design and screening – We develop machine learning models for the generation, prediction, and virtual screening of bioactive compounds, aiming to accelerate drug discovery and molecular optimization. 2. Mass spectrometry analysis – We build deep learning models to predict and annotate mass spectrometry (MS) spectra, enabling more accurate compound identification and structural elucidation. By integrating data-driven approaches with domain expertise, we aim to advance the frontiers of computational molecular science.
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