Browsing by Author "Eastman, Peter"

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  • SPICE, a dataset of drug-like molecules and peptides for training machine learning potentials
    Eastman, Peter; Behara, Pavan Kumar; Dotson, David L.; Galvelis, Raimondas; Herr, John E.; Horton, Josh T.; Mao, Yuezhi; Chodera, John D.; Pritchard, Benjamin P.; Wang, Yuanqing; De Fabritiis, Gianni; Markland, Thomas E. (Nature Research, 2023)
    Machine learning potentials are an important tool for molecular simulation, but their development is held back by a shortage of high quality datasets to train them on. We describe the SPICE dataset, a new quantum chemistry ...