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07/13/2023
Espaloma-0.3.0: Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond
Molecular mechanics (MM) force fields – the models that characterize the...
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02/14/2023
EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment
Atomic partial charges are crucial parameters in molecular dynamics (MD)...
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01/21/2023
Spatial Attention Kinetic Networks with E(n)-Equivariance
Neural networks that are equivariant to rotations, translations, reflect...
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09/21/2022
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials
Machine learning potentials are an important tool for molecular simulati...
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02/25/2021
Stochastic Aggregation in Graph Neural Networks
Graph neural networks (GNNs) manifest pathologies including over-smoothi...
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10/02/2020
End-to-End Differentiable Molecular Mechanics Force Field Construction
Molecular mechanics (MM) potentials have long been a workhorse of comput...
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09/17/2019