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. Author manuscript; available in PMC: 2020 Jul 9.
Published in final edited form as: J Chem Theory Comput. 2019 Jun 12;15(7):4113–4121. doi: 10.1021/acs.jctc.9b00001

Figure 1.

Figure 1

Overall workflow of exploring how machine learning can be used to predict molecular atomization energies and conformation stability using force-field optimized geometries.