LLM-Guided Dynamic Action Spaces for Synthesizable Molecular Optimization
Synthesizable molecular optimization seeks to improve target properties while ensuring that molecular modifications follow feasible synthetic pathways. Existing synthesis-aware methods typically rely on exploring a large space of candidate transformations defined by reaction templates and purchasable building blocks. This search becomes even more challenging when property improvement requires multiple reaction steps, as the space expands further along the pathway. To address this challenge, we introduce MolReAct, which reformulates molecular optimization as search over compact reaction spaces proposed by a tool-augmented large language model (LLM). At each step, the LLM combines its prior...
| Authors | Tao Li, Kaiyuan Hou, Tuan Vinh et al. |
|---|---|
| Primary category | cs.LG |
| Published | 9 April 2026 |
| Last updated at source | 14 September 2026 |
Silytics shows public metadata from arXiv and links to the original. Information may be incomplete or out of date. Last refreshed 17 October 2026. Licenses and terms of the original apply to the work itself. Not financial, legal or professional advice.