A Science Gateway for Atomic and Molecular Physics

Schneider, Barry I.; Klaus~Bartschat,; Zatsarinny, Oleg; Bray, Igor; Scrinzi, Armin; Martín, Fernando; Klinker, Markus; Tennyson, Jonathan; Gorfinkiel, Jimena D.; Pamidighantam, Sudhakar

doi:10.48550/arxiv.2001.02286

Cited by 1 publication

(1 citation statement)

References 33 publications

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“…address the need for large amounts of cross section data by compiling available experimental and theoretical datasets into openly accessible repositories. There are also computational methods that have proven to be reliable in predicting cross sections in various energy regimes, and many of these are being made publicly available through resources such as the atomic, molecular, and optical science gateway [5]. Despite the increasing availability of cross section databases, in many instances, the necessary data remains inaccessible experimentally or too computationally demanding for ab initio theory.…”

Section: Introductionmentioning

confidence: 99%

A data-driven machine learning approach for electron-molecule ionization cross sections

Harris,

Nepomuceno

2024

J. Phys. B: At. Mol. Opt. Phys.

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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.

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Section: Introductionmentioning

confidence: 99%