Josh Fass | DeepAI

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Featured Co-authors

John D. Chodera
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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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research

∙ 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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research

∙ 09/17/2019

Graph Nets for Partial Charge Prediction

Atomic partial charges are crucial parameters for Molecular Dynamics (MD...

0 Yuanqing Wang, et al. ∙