Table . Performance of DeepCocrystal. DeepCocrystal was tested on two test sets, one internal and one external. The internal test sets was composed of 664 molecular pairs. The external set was composed of 364 pairs collected in a second phase of the project, and containing more structurally diverse molecular pairs. The test sets were used to benchmark DeepCocrystal with (a) approaches using the same architecture (CNN) and different SMILES representations ('SMI-CNN'), and (b) models from literature. Balanced Accuracy (global performance), Recall (performance on "positive" pairs), Precision (accuracy of positive predictions), Specificity (performance on "negative" pairs) are reported for each set and each model (the closer to 100%, the better). The best performance per metric is highlighted in boldface for each considered test set.