Spice, a dataset of drug-like molecules and peptides for training machine learning potentials

HIGHLIGHTS

• who: Peter Eastman from the (UNIVERSITY) have published the research: SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials, in the Journal: (JOURNAL)
• how: As the name implies this dataset is focused on capturing the energetics of molecular environments relevant to drug-like small_molecules interacting with proteins.
• future: The authors do not claim they are optimal extensive hyperparameter tuning will be an important part of future work. An important focus of future work will be to improve the accuracy of models trained on the dataset.

SUMMARY . . .

 

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