Table 1.

The coverage (COV) and matching (MAT) scores of TSDiff according to the number of sampling

# of sampling	Ensemble			No ensemble
	COVa↑	COVb↑	MAT ↓	COVa↑	COVb↑	MAT ↓
1	49.1	73.9	0.137	47.9	73.9	0.140
3	67.3	87.5	0.096	65.9	86.7	0.100
5	75.2	92.6	0.079	74.2	91.4	0.084
10	84.0	95.6	0.063	80.4	93.7	0.072
100	91.7	97.7	0.045	89.7	97.2	0.052

The results of two TSDiff models with and without the ensemble method are compared. The units for COV and MAT values are percent (%) and angstroms (Å), respectively.

^aThe COV score was calculated using the mean absolute error of interatomic distance (D–MAE) threshold of 0.1 Å.

^bThe COV score was calculated using the D–MAE threshold of 0.2 Å.