Analytical Chemistry

UV-adVISor: Attention-Based Recurrent Neural Networks to Predict UV-Vis Spectra

Authors

Abstract

Ultraviolet-visible (UV-Vis) absorption spectra are routinely collected as part of high-performance liquid chromatography (HPLC) analysis systems and can be used to identify chemical reaction products by comparison to reference spectra. Here, we present UV-adVISor as a new computational tool for predicting UV-Vis spectra from a molecule’s structure alone. UV-Vis prediction was approached as a sequence-to-sequence problem. We utilized Long-Short Term Memory and attention-based neural networks with Extended Connectivity Fingerprint diameter 6 or molecule SMILES to generate predictive models for UV-spectra. We have produced two spectrum datasets (Dataset I, N = 949 and Dataset II, N = 2222) using different compound collections and spectrum acquisition methods to train, validate, and test our models. We evaluated the prediction accuracy of the complete spectra by the correspondence of wavelengths of absorbance maxima and with a series of statistical measures (the best test set median model parameters are in parentheses for Model II), including RMSE (0.064), R2 (0.71), and dynamic time warping (DTW, 0.194) of the entire spectrum curve. Scrambling molecule structures with experimental spectra during training resulted in a degraded R2, confirming the utility of the approaches for prediction. UV-adVISor is able to provide fast and accurate predictions for libraries of compounds.

Content

Thumbnail image of Spectra ACS .pdf

Supplementary material

Thumbnail image of Supplementary Information spectra ACS final.pdf
Supplementary Information
Supplemental Tables, Figures and references
Thumbnail image of Paper_supplementary data 2.zip
Supplementary data
All datasets used in the article.

Supplementary weblinks

UV-adVISOR
website for running machine learning model described in the article.