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Kenichiro Takaba

On the design space between molecular mechanics and machine learning force fields

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Sep 03, 2024
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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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