Papers › Limeade: Let integer molecular encoding aid
Limeade: Let integer molecular encoding aid
Shiqiang Zhang, Christian W. Feldmann, Frederik Sandfort, Miriam Mathea, Juan S. Campos, Ruth Misener
The archive published only this paper's code-link row. Authors, date and abstract are from arXiv's metadata (CC0), read from the Kaggle arXiv metadata snapshot of 2026-09-12 where its title matched the archive's; the title is the archive's.
Mixed-integer programming (MIP) is a well-established framework for computer-aided molecular design (CAMD). By precisely encoding the molecular space and score functions, e.g., a graph neural network, the molecular design problem is represented and solved as an optimization problem, the solution of which corresponds to a molecule with optimal score. However, both the extremely large search space and complicated scoring process limit the use of MIP-based CAMD to specific and tiny problems. Moreover, optimal molecule may not be meaningful in practice if scores are imperfect. Instead of pursuing optimality, this paper exploits the ability of MIP in molecular generation and proposes Limeade as an end-to-end tool from real-world needs to feasible molecules. Beyond the basic constraints for structural feasibility, Limeade supports inclusion and exclusion of SMARTS patterns, automating the process of interpreting and formulating chemical requirements to mathematical constraints.
In Syntology Open this paper in Syntology's Atlas, the map of the papers in Syntology's graph and their citations.
Code
Repository list and official/mentioned flags are the archive's, frozen 2025-07-28. Reachability, where shown, is from one Syntology probe window (2026-09-16 to 2026-09-18); repositories not probed show nothing. GitHub stars are not tracked.
Code Syntology ran Syntology
Not run by Syntology. Nothing on this page verifies that the listed code works.
Results from the paper archive 2025-07-28
No leaderboard rows for this paper in the archive.
Report a problem or propose a change · a person checks every report against the paper or source before anything changes; decisions are listed on /corrections