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Theoretical and Computational Chemistry

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Deep Learning Framework

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3 results in Keywords: Deep Learning Framework

Theoretical and Computational Chemistry

An Initial Design-enhanced Deep Learning-based Optimization Framework to Parameterize Multicomponent ReaxFF Force Fields

Mert Sengul, Yao Song, Nadire Nayir, Yawei Gao, Ying Hung, Tirthankar Dasgupta, Adri C.T. van Duin

Version 2 posted 22 June 2020

1,177

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2

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Theoretical and Computational Chemistry

Deep Learning Total Energies and Orbital Energies of Large Organic Molecules Using Hybridization of Molecular Fingerprints

Obaidur Rahaman, Alessio Gagliardi

Version 1 posted 30 June 2020

1,394

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Theoretical and Computational Chemistry

OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug Design

Mariya Popova, Boris Ginsburg, Alexander Tropsha, Olexandr Isayev

Version 1 posted 23 July 2020

1,935

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