choderalab/refit-espaloma: Preprocessed data to train espaloma-0.3

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-lig...

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Bibliographische Detailangaben
1. Verfasser: Takaba, Kenichiro
Format: Dataset
Sprache:eng
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Zusammenfassung: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.
DOI:10.5281/zenodo.8150600