Table 5.

Ablation study results on classification (ClinTox) and regression (ESOL) tasks

No	Bond attention		Atom attention		Classification (ClinTox)	Regression (ESOL)
	Transformer	Fastformer	No inter-atomic matrices	With inter-atomic matrices
1					0.890 $\pm$ 0.040	0.582 $\pm$ 0.070
2	√				0.887 $\pm$ 0.044	0.570 $\pm$ 0.070
3		√			0.894 $\pm$ 0.042	0.573 $\pm$ 0.066
4			√		0.896 $\pm$ 0.035	0.569 $\pm$ 0.065
5				√	0.905 $\pm$ 0.041	0.569 $\pm$ 0.065
6		√	√		0.905 $\pm$ 0.028	0.567 $\pm$ 0.066
7		√		√	0.904 $\pm$ 0.034	0.566 $\pm$ 0.075

The evaluation metrics are represented as averaged values ± standard deviation from fivefold CV. The best performance values are highlighted in bold