Add Interface for ```OptiSim``` Algorithm

theochem / Selector

Python library of algorithms for selecting diverse subsets of data for machine-learning.

https://selector.qcdevs.org

GNU General Public License v3.0

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Closed JackyZzZz closed 3 months ago

JackyZzZz commented 5 months ago

This PR introduces the interface for the OptiSim algorithm.

The demo of the PR is live on HuggingFace.