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John D. Chodera

Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning

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Jun 18, 2024
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OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

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Oct 04, 2023
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Espaloma-0.3.0: Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond

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Jul 13, 2023
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EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment

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Feb 16, 2023
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Spatial Attention Kinetic Networks with E(n)-Equivariance

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Jan 24, 2023
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SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials

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Sep 21, 2022
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NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics

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Jan 20, 2022
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End-to-End Differentiable Molecular Mechanics Force Field Construction

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Oct 02, 2020
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