training-set-selection

Here are 3 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 Nov 4, 2025
Python

binghuang2018 / agz7

Star

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

Code for the paper: M. Haeberle, P. van Gerwen, R. Laplaza, K. R. Briling, J. Weinreich, F. Eisenbrand, C. Corminboeuf, “Integer linear programming for unsupervised training set selection in molecular machine learning” Mach. Learn.: Sci. Technol. 6 025030 (2025)

ilp integer-linear-programming training-set-selection molecular-machine-learning

Updated Dec 4, 2025
Python

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