Combines D-optimality and diversity-maximizing selection in an epsilon-greedy loop to create compact training sets for sparse group additivity and kernel ridge regression models of molecular properties.
Estimation of heats of formation of organic compounds by additivity methods.Chemical Reviews, 93(7):2419–2438, 1993
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Designing compact training sets for data-driven molecular property prediction
Combines D-optimality and diversity-maximizing selection in an epsilon-greedy loop to create compact training sets for sparse group additivity and kernel ridge regression models of molecular properties.