MLSolvA

"MLSolvA: solvation free energy prediction from pairwise atomistic interactions by machine learning"

Hyuntae Lim and YounJoon Jung, Journal of Cheminformatics 13, 56 (2021).

https://doi.org/10.1186/s13321-021-00533-z

Requirements

Tensorflow (>=2.0)

Spektral (>=1.0)

RDkit

Mol2vec

Optional

Scikit-learn

Hyperopt