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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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10/31/2018
Compressing physical properties of atomic species for improving predictive chemistry
The answers to many unsolved problems lie in the intractable chemical sp...
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12/19/2017
Metadynamics for Training Neural Network Model Chemistries: a Competitive Assessment
Neural network (NN) model chemistries (MCs) promise to facilitate the ac...
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09/22/2016