Dataset: Datasets and Machine Learning Models for Accurate Estimates of Solvation Energy in Multiple Solvents

Ward, Logan; Dandu, Naveen; Blaiszik, Ben; Narayanan, Badri; Assary, Rajeev S.; Redfern, Paul C.; Foster, Ian; Curtiss, Larry A.

solvation energy chemistry density functional theory machine learning

Organizations

MDF Open

Year

2021

Source Name

solv_ml

License

CC-BY 4.0

Contacts

lward@anl.gov

DOI

10.18126/tvys-3xcr View on Datacite

Get the Data

Datasets and code associated with "Datasets and Machine Learning Models for Accurate Estimates of Solvation Energy in Multiple Solvents." Includes the Anaconda environment, training datasets, and model files used in the paper.