Physics > Chemical Physics
[Submitted on 11 Dec 2022
]
Title: SchNetPack 2.0: A neural network toolbox for atomistic machine learning
Title: SchNetPack 2.0：原子机器学习的神经网络工具包
Abstract: SchNetPack is a versatile neural networks toolbox that addresses both the requirements of method development and application of atomistic machine learning. Version 2.0 comes with an improved data pipeline, modules for equivariant neural networks as well as a PyTorch implementation of molecular dynamics. An optional integration with PyTorch Lightning and the Hydra configuration framework powers a flexible command-line interface. This makes SchNetPack 2.0 easily extendable with custom code and ready for complex training task such as generation of 3d molecular structures.
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