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05/11/2023
MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
Deep generative models have recently achieved superior performance in 3D...
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03/06/2023
3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction
Rich data and powerful machine learning models allow us to design drugs ...
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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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04/12/2019
Generative Hybrid Representations for Activity Forecasting with No-Regret Learning
Automatically reasoning about future human behaviors is a difficult prob...
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12/06/2018