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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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. |
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DOI: | 10.5281/zenodo.8150600 |