Skip to main content


Fig. 10 | Journal of Cheminformatics

Fig. 10

From: Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies

Fig. 10

Performances of the HBA final 151-dimensional combinatorial descriptor GPR model trained on the quantum chemically derived free energies on the HBA test set (a) and of the HBD final 115-dimensional combinatorial descriptor GPR model on the HBD test set (b). The color bars show the GPR variance estimates for the respective models

Back to article page