choderalab/refit-espaloma: Preprocessed data to train espaloma-0.3
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https://zenodo.org/record/8150600
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资源简介：
This is a collection of preprocessed data used to train espaloma-0.3, 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.
创建时间：
2023-10-02
