- Phan, TL., Weinbauer, K., Gärtner, T. et al. Reaction rebalancing: a novel approach to curating reaction databases. J Cheminform 16, 82 (2024). https://doi.org/10.1186/s13321-024-00875-4
- Phan, T.L., Weinbauer, K., González Laffitte, M.E., Pan, Y., Merkle, D., Andersen, J.L., Fagerberg, R., Flamm, C., & Stadler, P.F. SynTemp: Efficient Extraction of Graph-Based Reaction Rules from Large-Scale Reaction Databases. J Chem Inf Model 65, 2882–2896 (2025). https://doi.org/10.1021/acs.jcim.4c01795
- Pal, A., Fagerberg, R., Andersen, J. L., Flamm, C., Dittrich, P., & Merkle, D. Finding thermodynamically favorable pathways in chemical reaction networks using flows in hypergraphs and mixed-integer linear programming. J Chem Inf Model 65, 6772–6787 (2025). https://doi.org/10.1021/acs.jcim.5c00265