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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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01/20/2022
NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics
Parametric and non-parametric machine learning potentials have emerged r...
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05/14/2021
Bayesian inference-driven model parameterization and model selection for 2CLJQ fluid models
A high level of physical detail in a molecular model improves its abilit...
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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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08/07/2020