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openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.
MIT License
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[Mixture] Filter Common Data Before State Selection #33

Closed SimonBoothroyd closed 4 years ago

SimonBoothroyd commented 4 years ago

Description

This PR adds an extra step to the mixture data training set construction - the common mixture data is now filtered to a more limited range before selecting the state and compositions of the data to include.

This was found to improve the selection algorithms ability to select data closer to the states / compositions of interest.

Status