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Accurate Prediction of Excited-State Energies from Molecular Orbital Energies Based on Graph Neural Network with Transfer Learning

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Year: 2026
Type: article
Source: The Journal of Physical Chemistry Letters
DOI: 10.1021/acs.jpclett.5c03616
Authors: Dongyi Xiao, Sheng-Rui Wang, Xiang-Yang Liu, Wei-Hai Fang, Ganglong Cui
Institutions: Beijing Normal University, Sichuan Normal University
Language: English

Topic: Machine Learning in Materials Science
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences

Open Access status: closed

Funders: National Natural Science Foundation of China, National Science and Technology Major Project, National Key Research and Development Program of China, Fundamental Research Funds for the Central Universities
Awards: G3295345086, G4296095053, G5654174453, G6687886372
OpenAlex ID: W7118084092
FWCI: 4.114
Cites: 68
Cited by: 3
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