Training Alliance for Computational Systems chemistry

Project Information

TACsy

Grant agreement ID: 101072930

DOI

10.3030/101072930

EC signature date 6 July 2022

Start date 1 March 2023

End date 28 February 2027

Funded under

• Marie Skłodowska-Curie Actions (MSCA)

Total cost

No data

EU contribution

€ 3 872 336,40

Coordinated by

SYDDANSK UNIVERSITET
Denmark

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Deliverables

Websites, patent fillings, videos etc. (1)

Project website

Project website including purpose/mission, contact information, recruitment information, and other data relevant for the public.

Publications

Peer reviewed articles (9)

On Finding All Connected Maximum-Sized Common Subgraphs in Multiple Labeled Graphs

Author(s): Johannes B.S. Petersen, Akbar Davoodi, Thomas Gärtner, Marc Hellmuth, Daniel Merkle
Published in: ARXIV, 2025
Publisher: ARXIV
DOI: 10.48550/ARXIV.2503.22368

SynCat: A light weight graph neural network model to classify chemical reactions

Author(s): Phuoc-Chung Van Nguyen, Van-Thinh To, Ngoc-Vi Nguyen Tran, Tieu-Long Phan, Tuyen Ngoc Truong, Thomas Gärtner, Daniel Merkle, Peter F. Stadler
Published in: 2025
Publisher: American Chemical Society (ACS)
DOI: 10.26434/CHEMRXIV-2025-5F868

A Sensitivity Analysis Methodology for Rule-Based Stochastic Chemical Systems

Author(s): Erika M. Herrera Machado, Jakob L. Andersen, Rolf Fagerberg, Daniel Merkle
Published in: Journal of Chemical Information and Modeling, 2026
Publisher: ACS Publications
DOI: 10.1021/ACS.JCIM.5C02375

Finding Thermodynamically Favorable Pathways in Chemical Reaction Networks Using Flows in Hypergraphs and Mixed-Integer Linear Programming

Author(s): Adittya Pal, Rolf Fagerberg, Jakob Lykke Andersen, Christoph Flamm, Peter Dittrich, Daniel Merkle
Published in: Journal of Chemical Information and Modeling, Issue 65, 2025, ISSN 1549-9596
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCIM.5C00265

<tt>SynTemp</tt>: Efficient Extraction of Graph-Based Reaction Rules from Large-Scale Reaction Databases

Author(s): Tieu-Long Phan, Klaus Weinbauer, Marcos E. González Laffitte, Yingjie Pan, Daniel Merkle, Jakob L. Andersen, Rolf Fagerberg, Christoph Flamm, Peter F. Stadler
Published in: Journal of Chemical Information and Modeling, Issue 65, 2025, ISSN 1549-9596
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCIM.4C01795

Computational approaches in chemical space exploration for carbon fixation pathways

Author(s): Anne-Susann Abel, Nino Lauber, Jakob Lykke Andersen, Rolf Fagerberg, Daniel Merkle, Christoph Flamm
Published in: npj Systems Biology and Applications, Issue 12, 2026, ISSN 2056-7189
Publisher: Springer Science and Business Media LLC
DOI: 10.1038/S41540-025-00641-8

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

Author(s): Marcos E. González Laffitte, Klaus Weinbauer, Tieu-Long Phan, Nora Beier, Nico Domschke, Christoph Flamm, Thomas Gatter, Daniel Merkle, Peter F. Stadler
Published in: Symmetry, Issue 16, 2025, ISSN 2073-8994
Publisher: MDPI AG
DOI: 10.3390/SYM16091217

<tt>SynKit</tt> : A Graph-Based Python Framework for Rule-Based Reaction Modeling and Analysis

Author(s): Tieu-Long Phan, Marcos E. González Laffitte, Klaus Weinbauer, Daniel Merkle, Jakob Lykke Andersen, Rolf Fagerberg, Thomas Gatter, Peter F. Stadler
Published in: Journal of Chemical Information and Modeling, Issue 65, 2025, ISSN 1549-9596
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCIM.5C02123

Reaction rebalancing: a novel approach to curating reaction databases

Author(s): Tieu-Long Phan, Klaus Weinbauer, Thomas Gärtner, Daniel Merkle, Jakob L. Andersen, Rolf Fagerberg, Peter F. Stadler
Published in: Journal of Cheminformatics, Issue 16, 2024, ISSN 1758-2946
Publisher: Springer Science and Business Media LLC
DOI: 10.1186/s13321-024-00875-4

Conference proceedings (1)

Extension of Partial Atom-To-Atom Maps: Uniqueness and Algorithms

Author(s): Marcos E. González Laffitte, Tieu-Long Phan, and Peter F. Stadler
Published in: 25th International Conference on Algorithms for Bioinformatics (WABI 2025), 2025
Publisher: DAGSTUHL PUBLISHING
DOI: 10.4230/LIPICS.WABI.2025.12