AI3SD Video: The Application of Machine Learning in Molecular Spectroscopy Study

Abstract

Optical-spectroscopy provides powerful toolkits to decipher molecular structures and their configuration evolutions. However, the theoretical analysis of spectroscopic signals and connecting them with structural detail is a challenging task. Moreover, the intrinsic complexity of spectroscopic signals of molecular systems makes it difficult to correlate spectral characteristics with the underlying molecular structure and dynamics. Herein, we have developed data-driven machine learning (ML) protocols that can predict infrared (IR), ultraviolet/visible (UV/Vis) and Raman spectra of molecule systems with 3 to 5 orders of magnitude reduced computation cost compared to direct quantum chemistry calculations. A convolutional neural network (CNN) model was trained and tested on a dataset consisting 87993 spectra computed from protein peptide segments with α-helical, β-sheet, and other typical secondary structures. The secondary structure classification accuracy reached near 100% and over 98.7% on spectra sets of new segments extracted from the same and homologous proteins, respectively. Importantly, we demonstrate the ML protocol to realize cost-effective relations between spectra, structure, and chemical properties, i.e. spectra determination/prediction from structural information, and configuration or chemical properties determination/recognition from spectroscopic signals. 1. S. Ye, K. Zhong, J.X. Zhang, W. Hu, J. Hirst, G.Z. Zhang, S. Mukamel, J. Jiang*, A Machine Learning Protocol for Predicting Protein Infrared Spectra, J. Am. Chem. Soc. 142 (2020) 19071-19077. 2. X.J. Wang, S. Ye, W. Hu, E. Sharman, R. Liu, Y. Liu, Y. Luo, J. Jiang*, Electric Dipole Descriptor for Machine Learning Prediction of Catalyst Surface-Molecular Adsorbate Interactions, J. Am. Chem. Soc. 142 (2020) 7737-7743. 3. S. Ye, W. Hu, X. Li, J.X. Zhang, K. Zhong, G.Z. Zhang, Y. Luo, S. Mukamel*, J. Jiang*, A Neural Network Protocol for Electronic excitations of N-Methylacetamide, Proc Natl Acad Sci USA. 116 (2019) 11612-11617. 4. W. Hu, S. Ye, Y.J Zhang, T.D. Li, G.Z. Zhang, Y. Luo, S. Mukamel, J. Jiang*, Machine Learning Protocol for Surface-Enhanced Raman Spectroscopy, J. Phys. Chem. Lett. 10 (2019) 6026-6031.