Work

Towards Accurate PAH IR Spectra Prediction: Handling Charge Effects with Classical and Deep Learning Models

Year: 2025

Type: article

Abstract: The code and models for predicting IR spectra of polycyclic aromatic hydrocarbons using machine learning methods.

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.14894779

Authors: Beglaryan, Babken G., Zakuskin, Aleksandr S., Nemchenko, Viktor A., Labutin, Timur A.

Institution: Lomonosov Moscow State University

Language: English

Topic: Machine Learning in Materials Science

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W6968310256

FWCI: 0.209

Cites:

Cited by: 1

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