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05/15/2022
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
Deep generative models have achieved tremendous success in designing nov...
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03/28/2022
Equivariant Point Cloud Analysis via Learning Orientations for Message Passing
Equivariance has been a long-standing concern in various fields ranging ...
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03/20/2022
A 3D Molecule Generative Model for Structure-Based Drug Design
We study a fundamental problem in structure-based drug design – generati...
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01/28/2022
Directed Weight Neural Networks for Protein Structure Representation Learning
A protein performs biological functions by folding to a particular 3D st...
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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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05/11/2021
EBM-Fold: Fully-Differentiable Protein Folding Powered by Energy-based Models
Accurate protein structure prediction from amino-acid sequences is criti...
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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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02/20/2021