Academic Journal
AutoMulti: An Integrated Graphical Platform for Computational Chemistry Analysis and Molecular Data Generation.
| Τίτλος: | AutoMulti: An Integrated Graphical Platform for Computational Chemistry Analysis and Molecular Data Generation. |
|---|---|
| Συγγραφείς: | Liu Y; School of Materials Science and Engineering, PCFM Lab, The Key Laboratory of Low-Carbon Chemistry & Energy Conservation of Guangdong Province, Sun Yat-Sen University, Guangzhou510275, China., Lin J; School of Materials Science and Engineering, PCFM Lab, The Key Laboratory of Low-Carbon Chemistry & Energy Conservation of Guangdong Province, Sun Yat-Sen University, Guangzhou510275, China., Xiong C; School of Materials Science and Engineering, PCFM Lab, The Key Laboratory of Low-Carbon Chemistry & Energy Conservation of Guangdong Province, Sun Yat-Sen University, Guangzhou510275, China., Li Y; School of Materials Science and Engineering, PCFM Lab, The Key Laboratory of Low-Carbon Chemistry & Energy Conservation of Guangdong Province, Sun Yat-Sen University, Guangzhou510275, China., Ke Z; School of Materials Science and Engineering, PCFM Lab, The Key Laboratory of Low-Carbon Chemistry & Energy Conservation of Guangdong Province, Sun Yat-Sen University, Guangzhou510275, China. |
| Πηγή: | Journal of chemical information and modeling [J Chem Inf Model] 2026 Sep 14; Vol. 66 (17), pp. 11122-11128. |
| Τύπος έκδοσης: | Journal Article |
| Γλώσσα: | English |
| Στοιχεία περιοδικού: | Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE |
| Imprint Name(s): | Original Publication: Washington, D.C. : American Chemical Society, c2005- |
| Ιατρικοί όροι (MeSH): | Computational Chemistry*/methods , Computer Graphics* , Software*, Nickel/chemistry ; Imines/chemistry ; Graph Neural Networks ; Quantum Theory ; Catalysis |
| Περίληψη: | Computational chemistry supports molecular interpretation and the generation of reusable data sets for statistical modeling and machine learning. However, molecular construction, quantum-chemical input preparation, result analysis, reference-data retrieval, and descriptor generation are often handled by separate programs and assembled manually. AutoMulti is a graphical platform that connects these operations in one desktop environment. In a diimine-Ni catalyst case study, AutoMulti was used for catalyst enumeration, batch GFN2-xTB calculations, QM-feature and descriptor extraction, and structured data export. The exported data set was subsequently analyzed in an independent graph neural network (GNN) workflow, which reproduced the GFN2-xTB-derived IM/TS energy-difference labels. (© 2026 American Chemical Society.) |
| Grant Information: | 22231002 National Natural Science Foundation of China; 22373118 National Natural Science Foundation of China; NA Fundamental Research Funds for the Central Universities; 2024B1515040025 Basic and Applied Basic Research Foundation of Guangdong Province |
| Substance Nomenclature: | 7OV03QG267 (Nickel) 0 (Imines) |
| Entry Date(s): | Date Created: 20260914 Date Completed: 20260914 Latest Revision: 20260914 |
| Update Code: | 20260914 |
| DOI: | 10.1021/acs.jcim.6c01910 |
| PMID: | 42734529 |
| Βάση Δεδομένων: | MEDLINE |
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