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. Author manuscript; available in PMC: 2022 May 30.
Published in final edited form as: J Comput Chem. 2021 Mar 30;42(14):1006–1017. doi: 10.1002/jcc.26519

Figure 3:

Figure 3:

Average r2 (A) and RMSE (B) for the OpenChem test set using GSGNN models. Each average is calculated over 20 individual parameter values and the error bars show the best and worst performing models. The atomic attributes are generated with either CGenFF or GAFF2 force fields and using one of three atom type classification schemes (”AC1”, ”AC5”, ”AC36/AC31” or ”ACall”).