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TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics

Brajesh K. Rai, Vishnu Sresht, Qingyi Yang, Ray Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken. TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics. Journal of Chemical Information and Computer Sciences, 62(4):785-800, 2022. [doi]

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Brajesh K. Rai

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Vishnu Sresht

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Qingyi Yang

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Ray Unwalla

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Meihua Tu

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Alan M. Mathiowetz

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Gregory A. Bakken

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