choderalab/refit-espaloma: Preprocessed data to train espaloma-0.3
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资源简介：
This is a collection of preprocessed data used to train <strong>espaloma-0.3</strong>, which is published in: Kenichiro Takaba, Iván Pulido, Pavan Kumar Behara, Mike Henry, Hugo MacDermott Opeskin, John D. Chodera, Yuanqing Wang. "Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond" (arXiv:2307.07085) The provided data is compatible with the data generated at https://github.com/choderalab/refit-espaloma/tree/main/openff-default/02-train/merge-data.
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Zenodo创建时间：
2023-07-15
