OCELOT ML

An online tool to predict properties with machine learning models


From 2D structures

Message Passing Neural Networks (MPNN) for molecular property prediction from 2D structure.

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Electronic Coupling

MPNN for electronic coupling prediction from CIF file. Also calculate hole mobility with Marcus theory.

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Leaderboard

View performance of variety of models on the OCELOT dataset. Links to download models available.

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Contribute

You can contribute your ML model for deployment. Contact us at ocelot@l.uky.edu