Fig. 6.

Assessing model performance on tasks from the GMTKN55 challenge. Box plots depict the distributions of task difficulty WTADs (Materials and Methods) filtered by chemical elements and electronic states (A) supported by the ANI-2x model, (B) those that appeared in the dataset used for training OrbNet-Equi/SDC21, and (C) all reactions. Statistics are categorized by each class of tasks in the GMTKN55 benchmark as shown in y-axis labels. Inter. mol. NCI, intermolecular noncovalent interactions; Intra. mol. NCI, intramolecular noncovalent interactions; Prop. large, reaction energies for large systems and isomerization reactions; Prop. small, basic properties and reaction energies for small systems; React. barriers, reaction barrier heights; Total, total statistics of all tasks.