Table 3.

Solvation Free Energies (kcal/mol) and Percentages of New Configurations Sampled during MD Simulations (in Parentheses) with QM/MM ML Models (Symmetry Functions and Power Spectrum) Updated Using Output-Check (Model 1), k-Means Clustering (Model 2) or Gaussian Model (Model 3) to Detect New Configurations.

Molecules	Symmetry Functions			Power Spectrum
	Model 1	Model 2	Model 3	Model 1	Model 2	Model 3
Acetic acid	−6.8 (0.3%)	−6.7 (1.1%)	−7.0 (20.3%)	−6.9 (0.4%)	−6.8 (1.0%)	−7.3 (6.2%)
Acetamide	−11.4 (0.1%)	−11.3 (1.2%)	−11.6 (16.0%)	−10.9 (0.2%)	−10.9 (0.9%)	−11.7 (3.8%)
Acetone	−3.6 (0.1%)	−3.9 (1.1%)	−3.8 (5.0%)	−3.9 (0.2%)	−3.8 (1.0%)	−3.9 (5.7%)
Benzene	−0.3 (0.2%)	−0.2 (2.0%)	−0.3 (1.8%)	−0.2 (0.3%)	−0.5 (1.6%)	−0.6 (4.4%)
Ethanol	−4.6 (0.1%)	−4.6 (1.3%)	−4.3 (40.0%)	−4.0 (0.4%)	−4.0 (1.0%)	−4.6 (9.8%)
Methylamine	−3.8 (0.4%)	−4.0 (1.7%)	−4.5 (7.2%)	−2.4 (0.4%)	−2.2 (1.3%)	−2.5 (10.2%)