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03/20/2023
FlexVDW: A machine learning approach to account for protein flexibility in ligand docking
Most widely used ligand docking methods assume a rigid protein structure...
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06/07/2021
Equivariant Graph Neural Networks for 3D Macromolecular Structure
Representing and reasoning about 3D structures of macromolecules is emer...
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12/07/2020
ATOM3D: Tasks On Molecules in Three Dimensions
Computational methods that operate directly on three-dimensional molecul...
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11/27/2020
Protein model quality assessment using rotation-equivariant, hierarchical neural networks
Proteins are miniature machines whose function depends on their three-di...
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06/25/2020
Geometric Prediction: Moving Beyond Scalars
Many quantities we are interested in predicting are geometric tensors; w...
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07/03/2018