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training-set-selection

Here are 2 public repositories matching this topic...

binghuang2018 / aqml

Amons-based quantum machine learning for quantum chemistry

machine-learning cheminformatics quantum-chemistry active-learning kernel-ridge-regression training-set-selection multi-fidelity-krr molecular-representation

Updated Jun 7, 2022
Python

binghuang2018 / agz7

Amons with up to 7 heavy atoms for GDB7 and ZINC

dataset quantum-chemistry organic-chemistry quantum-machine-learning training-set-selection amons

Updated Apr 5, 2021

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