This figure shows the final hierarchy achieved in one SMARTY simulation with the AlkEthOH set at = 0.0001 after 10,000 iterations. The top shows the hierarchy of SMARTS strings discovered where each color represents a different level. For example, the initial types are represented in light blue, and the yellow squares are the working atom types derived from the initial types; the same logic applies for the other colors. For hydrogen, we see SMARTS patterns that match the parm99/parm@Frosst reference types HC (yellow), H1 (light green), H2 (lilac), and H3 (light red). The bottom (large gray box) shows all final working types and their respective reference atom types as well as partial score for that pairing. Here we determine the first iteration at which each sampler achieves a 100% total score (numerical values, out of 10,000 in total), then average this number for all runs which were successful in achieving a score of 100% at some point (out of 10 trials in total). The y axis shows which sampler was used (SMARTY for all atoms versus SMARTY for hydrogen and oxygen) and the x axis shows the temperature employed. In general lighter colors indicate higher success rates, and lower numbers indicate success was achieved more rapidly. Results for SMARTY for carbon is not shown since AlkEthOH has only one carbon atom type (CT).