Neural Network Approach for Predicting Infrared Spectra from 3D Molecular Structure - Archive ouverte HAL
Journal Articles Chemical Physics Letters Year : 2024

Neural Network Approach for Predicting Infrared Spectra from 3D Molecular Structure

Abstract

We developed a machine learning (ML) model to directly predict IR spectra from three-dimensional (3D) molecular structures. The spectra predicted by our model significantly outperform those from density functional theory (DFT) calculations, even after scaling. In a test set of 200 molecules, our model achieves a Spectral Information Similarity Metric (SIS) of 0.92 surpassing the value achieved by DFT scaled frequencies which is 0.57. Additionally, our model considers anharmonic effects offering a fast alternative to laborious anharmonic calculations. Moreover, our model can be used to predict various types of spectra (as UV or NMR) as a function of molecular structure.

Dates and versions

hal-04700219 , version 1 (17-09-2024)

Identifiers

Cite

Saleh Abdul Al, Abdul-Rahman Allouche. Neural Network Approach for Predicting Infrared Spectra from 3D Molecular Structure. Chemical Physics Letters, 2024, 856, pp.141603. ⟨10.1016/j.cplett.2024.141603⟩. ⟨hal-04700219⟩
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