TorchANI 2.0:,使NN-IP,.

Ignacio Pickering1, Jinze Xue1, Kate Huddleston1

  • 1Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States.

概括

TorchANI 2.0 是一个用于化学深度学习模型的开源软件包. 这个新版本提供了增强的性能,模块化和分子动力学的功能,提高了模型准确性和计算效率.

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