Klaus Weinbauer
Projektass. Dipl.-Ing.
Role
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PreDoc Researcher
Machine Learning, E194-06
Publications
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Partial Imaginary Transition State (ITS) Graphs: A Formal Framework for Research and Analysis of Atom-to-Atom Maps of Unbalanced Chemical Reactions and Their Completions
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González Laffitte, M. E., Weinbauer, K., Phan, T.-L., Beier, N., Domschke, N., Flamm, C., Gatter, T., Merkle, D., & Stadler, P. F. (2024). Partial Imaginary Transition State (ITS) Graphs: A Formal Framework for Research and Analysis of Atom-to-Atom Maps of Unbalanced Chemical Reactions and Their Completions. SYMMETRY-BASEL, 16(9), Article 1217. https://doi.org/10.3390/sym16091217
Download: PDF (1.42 MB) -
Reaction rebalancing: a novel approach to curating reaction databases
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Phan, T.-L., Klaus Weinbauer, Thomas Gärtner, Merkle, D., Andersen, J., Fagerberg, R., & Stadler, P. F. (2024). Reaction rebalancing: a novel approach to curating reaction databases. Journal of Cheminformatics, 16(1), Article 82. https://doi.org/10.1186/s13321-024-00875-4
Project: StruDL (2023–2027)