Table 1 Network architecture and cross-validation results for various sizes of nanoparticles.

The common architecture throughout is a four-layer densely connected network. The errors are presented as the mean percent off per point on the spectrum (subtracting the output by desired and dividing by the magnitude). The validation set was used to select the best model; the test was never seen until final evaluation. The errors are close, suggesting that not much overfitting is occurring, although the effects become more pronounced for more shells.

Nanoparticle
shells
Neurons
per layer
MRE
(train)
MRE
(validation)
MRE
(test)
82501.4%1.5%1.5%
72250.98%1.0%1.0%
62250.97%1.0%1.0%
52000.45%0.46%0.46%
41250.60%0.60%0.60%
31000.32%0.33%0.32%
21000.29%0.30%0.29%