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. 2019 Apr 2;15(5):3390–3401. doi: 10.1021/acs.jctc.8b01231

Table 1. Average Single-Node Run Time in Minutes and Minimum and Mean Value of the Pearson’s Correlation Coefficient, r, Calculated for the Optimized and Most Optimal Weights for the Largest Ensemble Size, N = 106 and M = 100, 1000, and 10000 Data Points.

  run time [min]
min./avg. r
M log-weights forces log-weights forces
102 0.2 4 0.63/0.78 1.00/1.00
103 1.5 7 0.98/0.99 1.00/1.00
104 48 140 1.00/1.00 0.98/0.99