Machine Learning Spectroscopy Using a 2-Stage, Generalized Constituent Contribution Protocol.

ABSTRACT: A corrected group contribution (CGC)-molecule contribution (MC)-Bayesian neural network (BNN) protocol for accurate prediction of absorption spectra is presented. Upon combination of BNN with CGC methods, the full absorption spectra of various molecules are afforded accurately and efficiently-by using only a small dataset for training. Here, with a small training sample (<100), accurate prediction of maximum wavelength for single molecules is afforded with the first stage of the protocol; by contrast, previously reported machine learning (ML) methods require >1,000 samples to ensure the accuracy of prediction. Furthermore, with <500 samples, the mean square error in the prediction of full ultraviolet spectra reaches <2%; for comparison, ML models with molecular SMILES for training require

SUBMITTER: Fan J 

PROVIDER: S-EPMC10243197 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature