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

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

Data, machine learning software and fitted models to predict IR spectrum from 3D Molecular Structure.

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Bibliographische Detailangaben
Hauptverfasser: ABDUL AL, Saleh, ALLOUCHE, Abdul-Rahman
Format: Dataset
Sprache:eng
Schlagworte:
DFT scaled frequencies
Infrared Spectra
Machine Learning
Neural Network
Online-Zugang:Volltext
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Beschreibung
Zusammenfassung:Data, machine learning software and fitted models to predict IR spectrum from 3D Molecular Structure.
ISSN:1873-4448
DOI:10.5281/zenodo.13681777