Table 1.

Performance comparison between DCPM and state-of-the-art (SOTA) methods on classification tasks

Method	Classification (ROC-AUC↑)
	BACE	BBBP	HIV	ClinTox	SIDER	Tox21	ToxCast
DCPM	0.8253 ± 0.0063	0.7079 ± 0.0031	0.7884 ± 0.0024	0.9571 ± 0.0042	0.8311 ± 0.0020	0.8113 ± 0.0035	0.8318 ± 0.0009
ECFP	0.8287 ± 0.0105	0.6483 ± 0.0076	0.7448 ± 0.0046	0.9711 ± 0.0027	0.8339 ± 0.0016	0.7432 ± 0.0046	0.7847 ± 0.0012
KERMT	0.819 ± 0.0047	0.6807 ± 0.0078	0.7765 ± 0.0032	0.9716 ± 0.0028	0.8493 ± 0.0017	0.8193 ± 0.0057	0.8268 ± 0.0025
KPGT	0.8454 ± 0.0002	0.6911 ± 0.0001	0.7844 ± 0.0	0.9756 ± 0.0042	0.8502 ± 0.0034	0.8205 ± 0.0051	0.8279 ± 0.0119
MoleculeSTM-Graph	0.7432 ± 0.0147	0.6637 ± 0.0054	0.7068 ± 0.0033	0.9309 ± 0.0039	0.8370 ± 0.0019	0.7875 ± 0.0025	0.8070 ± 0.0014
MPG	0.7998 ± 0.0124	0.6965 ± 0.0079	0.7656 ± 0.0114	0.9789 ± 0.0014	0.8441 ± 0.0010	0.7871 ± 0.0031	0.8071 ± 0.0019
Mole-BERT	0.7997 ± 0.0038	0.6857 ± 0.0078	0.7725 ± 0.0066	0.9572 ± 0.0026	0.8238 ± 0.0010	0.8065 ± 0.0036	0.8088 ± 0.0008