Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials

Zhen Liu, Tetiana Zubatiuk, Adrian E. Roitberg, Olexandr Isayev. Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials. Journal of Chemical Information and Computer Sciences, 62(22):5373-5382, 2022. [doi]

Abstract

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