A generalized deep learning approach for local structure identification in molecular simulations

We demonstrate a PointNet-based deep learning approach to classify local structure in molecular simulations, learning features directly from atomic coordinates.

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Bibliographic Details
Published inChemical science (Cambridge) Vol. 10; no. 32
Main Authors DeFever, Ryan S., Targonski, Colin, Hall, Steven W., Smith, Melissa C., Sarupria, Sapna
Format Journal Article
LanguageEnglish
Published United States Royal Society of Chemistry 01.01.2019
Subjects
Chemistry
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Summary:We demonstrate a PointNet-based deep learning approach to classify local structure in molecular simulations, learning features directly from atomic coordinates.
Bibliography:USDOE Office of Science (SC)
SC0015448
ISSN:2041-6520
2041-6539
DOI:10.1039/c9sc02097g