2 papers
cs.AI2025
Synthelite: Chemist-aligned and feasibility-aware synthesis planning with LLMs
Nguyen Xuan-Vu, Daniel Armstrong, Milena Wehrbach +3
Computer-aided synthesis planning (CASP) has long been envisioned as a complementary tool for synthetic chemists. However, existing frameworks often lack mechanisms to allow intera…
cs.LG2025
TempRe: Template generation for single and direct multi-step retrosynthesis
Nguyen Xuan-Vu, Daniel P Armstrong, Zlatko JonÄev +1
Retrosynthesis planning remains a central challenge in molecular discovery due to the vast and complex chemical reaction space. While traditional template-based methods offer tract…