Table 3. Cross validation summary.

Summary of each fold of the 7-fold CV of the trajectory data. Shown are the number of targets (# TR), number of trajectories (# Trj), number of snapshots (# Snap.), percentage of snapshots with improved quality (I (%)), percentage of snapshots with no change in quality (N (%)), percentage of snapshots with decreased quality (D (%)).

Training Set
Fold	# TR	# Trj.	# Snap.	I (%)	N (%)	D (%)
0	36	780	1,463,580	8.38	15.00	76.62
1	36	772	1,451,572	8.39	14.07	77.54
2	36	772	1,451,572	8.54	14.00	77.46
3	36	772	1,451,572	7.47	14.38	78.14
4	36	780	1,462,780	8.09	14.46	77.45
5	36	782	1,499,782	8.22	14.90	76.88
6	36	766	1,477,366	8.35	14.87	76.78
Validation Set
Fold	# TR	# Trj.	# Snap.	I (%)	N (%)	D (%)
0	6	124	246,124	7.16	11.74	81.10
1	6	132	258,132	7.17	17.14	75.70
2	6	132	258,132	6.34	17.49	76.17
3	6	132	258,132	12.34	15.35	72.31
4	6	124	246,924	8.90	14.93	76.17
5	6	122	209,922	8.12	11.87	80.01
6	6	138	232,338	7.31	12.36	80.33