Fig. 5From: Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energiesRepresentative 3D structures of the acceptor (a) and donor (b) complexes with the reference donor 4-fluorophenol (a) and acetone (b). The acceptor and donor atoms are marked with circles, and the associated QC-derived Gibbs free energies for complex formation are displayedBack to article page