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. 2022 Oct 18;7(43):38869–38881. doi: 10.1021/acsomega.2c04592

Table 2. Difference between Experimental and Estimated EACNs for the Test Set of 10 Molecules.

3.3.

a

Differences between experimental and estimated EACNs using the neural-network-based model.

b

Differences between experimental and estimated EACNs using graph-machine-based models.

c

Root-mean-square test error (in EACN unit) for the 10 molecules of the test.