A Data-Driven Machine Learning Approach for Electron-Molecule Ionization Cross Sections

TL;DR

This paper introduces a simple yet effective neural network model trained on limited experimental data to accurately predict ionization cross sections for a wide range of molecules, aiding research in fields like chemistry and physics.

Contribution

The study presents a minimal-input neural network approach that achieves high accuracy in predicting molecular ionization cross sections with limited training data, expanding applicability across diverse molecules.

Findings

Predictions within 10% of experimental values for many molecules

Model trained on as few as 10 datasets can generalize to new molecules

Prediction accuracy improves with more training data, within 30% in worst cases

Abstract

Despite their importance in a wide variety of applications, the estimation of ionization cross sections for large molecules continues to present challenges for both experiment and theory. Machine learning algorithms have been shown to be an effective mechanism for estimating cross section data for atomic targets and a select number of molecular targets. We present an efficient machine learning model for predicting ionization cross sections for a broad array of molecular targets. Our model is a 3-layer neural network that is trained using published experimental datasets. There is minimal input to the network, making it widely applicable. We show that with training on as few as 10 molecular datasets, the network is able to predict the experimental cross sections of additional molecules with an accuracy similar to experimental uncertainties in existing data. As the number of training molecular datasets increased, the network's predictions became more accurate and, in the worst case, were within 30% of accepted experimental values. In many cases, predictions were within 10% of accepted values. Using a network trained on datasets for 25 different molecules, we present predictions for an additional 27 molecules, including alkanes, alkenes, molecules with ring structures, and DNA nucleotide bases.