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. Author manuscript; available in PMC: 2019 Dec 19.
Published in final edited form as: J Phys Chem Lett. 2019 Jul 30;10(16):4558–4565. doi: 10.1021/acs.jpclett.9b01570

Table 2:

Testing RMSEs (ppm) using MR-3D-DenseNet. We also report the improvement of RMSE in percentage compared to KRR18 and the R2 values using MR-3D-DenseNet.

Atom Type MR-3D-DenseNet R2
H 0.37 (24%) 0.9856
C 3.3 (23%) 0.9957
N 10.2 (23%) 0.9916
O 15.3 (14%) 0.9933