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. Author manuscript; available in PMC: 2016 Mar 5.
Published in final edited form as: J Comput Chem. 2014 Dec 19;36(6):408–422. doi: 10.1002/jcc.23816

Figure 11.

Figure 11

Further validation of our method with 89 isomers for fullerene C44. The correlation coefficients for distance filtration (left chart) and correlation matrix based filtration (right chart) are 0.948 and 0.952, respectively. In the latter method, the exponential kernel is used with parameter η = 4 and κ = 2.