Fusion of Multiple Spectra for Investigating Chemical Bonding Properties via Machine Learning.

Abstract

Chemical bonding properties are crucial to understanding the chemical behavior of molecules. Spectroscopy is a versatile technical tool to study various microscopic properties, but its interpretation suffers from human biases and the loss of high-dimensional information. Here, we present a machine learning approach to predict diverse bonding properties, including the bond dissociation energy, bond length, and α-C connectivity of hydroxyls in organic molecules, by fusing multiple spectra with different physical mechanisms. Combining nuclear magnetic resonance and vibrational spectroscopy exhibits higher prediction accuracy than what they did separately. On the hold-out test data set, the models achieve a mean absolute error of 1.243 kcal/mol and 1.041 × 10-4 Å for BDE and bond length and an accuracy of 95.09% for hydroxyl α-C connectivity. Our models demonstrate strong extrapolation capabilities when they are transferred to different molecules, external electric fields, and solvation environments. These end-to-end models pave the way to investigating chemical bonding properties by using spectroscopic observables.