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Table 5 Maximum, average, and total number of degenerate parameter sets found by cobalt and Shubert functions across all bouts

From: GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations

Function

GloMPO

Serial

Max.

Sum

Mean

Max.

Sum

Mean

Cobalt\(^{\mathrm{a}}\)

5

31

3.100

4

18

1.800

Shubert\(^{\mathrm{b}}\)

4

119

0.595

3

78

0.390

  1. Degenerates are defined as parameter sets which produce similar function values but are not immediately adjacent in parameter space
  2. \(^{\mathrm{a}}\) Degenerate range: \({1230}< f(x) < {1270}\)
  3. \(^{\mathrm{b}}\) Degenerate range: \({-39303}< f(x) < {-39000}\)
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Journal of Cheminformatics

ISSN: 1758-2946

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