Skip to main content
. Author manuscript; available in PMC: 2022 Jun 24.
Published in final edited form as: J Chem Theory Comput. 2022 Apr 28;18(5):3218–3230. doi: 10.1021/acs.jctc.1c01290

Figure 8:

Figure 8:

CPU time for weighted shape-GMM optimization for HP35. A) CPU time to optimize a single weighted shape-GMM on 34 atoms as a function of number of clusters for different training set sizes. B) CPU time to optimize a single weighted shape-GMM on ~ 13K frames as a function of number of clusters for different number of atoms in the feature space.