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10/12/2022
E3Bind: An End-to-End Equivariant Network for Protein-Ligand Docking
In silico prediction of the ligand binding pose to a given protein targe...
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02/16/2022
TorchDrug: A Powerful and Flexible Machine Learning Platform for Drug Discovery
Machine learning has huge potential to revolutionize the field of drug d...
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06/08/2021
Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction
Reliably predicting the products of chemical reactions presents a fundam...
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05/15/2021
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming
Predicting molecular conformations (or 3D structures) from molecular gra...
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05/09/2021
Learning Gradient Fields for Molecular Conformation Generation
We study a fundamental problem in computational chemistry known as molec...
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03/18/2021
MARS: Markov Molecular Sampling for Multi-objective Drug Discovery
Searching for novel molecules with desired chemical properties is crucia...
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03/28/2020
A Graph to Graphs Framework for Retrosynthesis Prediction
A fundamental problem in computational chemistry is to find a set of rea...
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01/26/2020
GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation
Molecular graph generation is a fundamental problem for drug discovery a...
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10/29/2018