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John E. Herr

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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Compressing physical properties of atomic species for improving predictive chemistry

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Oct 31, 2018
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Metadynamics for Training Neural Network Model Chemistries: a Competitive Assessment

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Dec 19, 2017
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The Many-Body Expansion Combined with Neural Networks

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Sep 22, 2016
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