3 papers
cs.AI2026
FragmentRetro: A Quadratic Retrosynthetic Method Based on Fragmentation Algorithms
Yu Shee, Anthony M. Smaldone, Anton Morgunov +2
Retrosynthesis, the process of deconstructing a target molecule into simpler precursors, is crucial for computer-aided synthesis planning (CASP). Widely adopted tree-search methods…
cs.LG2025
Procrustean Bed for AI-Driven Retrosynthesis: A Unified Framework for Reproducible Evaluation
Anton Morgunov, Victor S. Batista
Progress in computer-aided synthesis planning (CASP) is obscured by the lack of standardized evaluation infrastructure and the reliance on metrics that prioritize topological compl…
cs.LG2025
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
Yu Shee, Anton Morgunov, Haote Li +1
Traditional computer-aided synthesis planning (CASP) methods rely on iterative single-step predictions, leading to exponential search space growth that limits efficiency and scalab…