Bridging Machine Learning and Thermodynamics for Accurate pKa Prediction
Published in JACS Au, Vol 4/Issue 9, Cover, 2024
Abstract
Publications
You can also find my articles on my Google Scholar profile.
Journal Articles
Bridging Machine Learning and Thermodynamics for Accurate pKa Prediction
Published in National Science Open, Volume 3, Number 2, 2024, 2024
Abstract
Conference Papers
S-MolSearch: 3D Semi-supervised Contrastive Learning for Bioactive Molecule Search
Published in NeurIPS 2024, 2024
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Uni-Mol Docking V2: Towards Realistic and Accurate Binding Pose Prediction
Published in Preprint, 2024
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Do Deep Learning Methods Really Perform Better in Molecular Conformation Generation?
Published in ICLR 2023, MLDD workshop, Oral, 2023
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Uni-Mol: A Universal 3D Molecular Representation Learning Framework
Published in ICLR 2023, 2023
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Predicting protein-ligand binding affinity via joint global-local interaction modeling
Published in ICDM 2022, 2022
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