I work on formal methods for modelling and analysing chemical systems (algorithmic cheminformatics) and combines it with algorithm engineering to obtain implementations that are useful in practice. I am in general interested in algorithmics (in particular graph algorithms) and generic programming.
List of Publications¶
- Rule Composition in Graph Transformation Models of Chemical ReactionsJakob L. Andersen, Christoph Flamm, Daniel Merkle, Peter F. StadlerMATCH, Communications in Mathematical and in Computer Chemistry, 80(3), 661-704, 2018 [HTTP]
- Towards Mechanistic Prediction of Mass Spectra Using Graph TransformationJakob L. Andersen, Rolf Fagerberg, Christoph Flamm, Rojin Kianian, Daniel Merkle, Peter F. StadlerMATCH, Communications in Mathematical and in Computer Chemistry, 80(3), 705-731, 2018 [HTTP]
- Chemical Graph Transformation with Stereo-InformationJakob L. Andersen, Christoph Flamm, Daniel Merkle, Peter F. StadlerGraph Transformation - 10th International Conference, ICGT 2017, 54-69, 2017 [ DOI ]
- 50 Shades of Rule Composition — From Chemical Reactions to Higher Levels of AbstractionJakob L. Andersen, Christoph Flamm, Daniel Merkle, and Peter F. StadlerFormal Methods in Macro-Biology, 8738:117-135, 2014. [ DOI ]
- Conference version: Towards an Optimal DNA-Templated Molecular AssemblerJakob L. Andersen, Christoph Flamm, Martin M. Hanczyc, and Daniel MerkleALIFE 14: The Fourteenth Conference on the Synthesis and Simulation of Living Systems, 14:557-564, 2014. [ DOI | http ]Journal version: Towards Optimal DNA-Templated ComputingJakob L. Andersen, Christoph Flamm, Martin M. Hanczyc, and Daniel MerkleInternational Journal of Unconventional Computing, 11(3-4):185-203, 2015. [ http ]
See also my GitHub page.
- MedØlDatschgerl (MØD): a package for graph-based cheminformatics.
- GraphCanon: a C++ library with an algorithm framework for graph canonicalization, graph isomorphism, and computation of automorphism groups of graphs.
- GraphCanon Visualizer: a visualizer for the GraphCanon library, showing and animaing how a canonicalization run proceeded. Try it here.
- PermGroup: a C++ library working efficiently with permutation groups.
- Sphinx: Sphinx is a documentation tool that supports multiple programming languages (domains). For version 1.3 I rewrote the C++ domain and has since maintained it.