search

openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.
MIT License
3 stars 0 forks source link

[Mixture] Build Expanded Training Set #63

Closed SimonBoothroyd closed 4 years ago

SimonBoothroyd commented 4 years ago

Description

This PR expands the training set to include alchol - alkane, ether - alkane and ether - ketone mixtures in addition to alcohol - ester mixtures in an effort to generalize the study.

Status