From the 1 of 4 linked papers with an AI index.
4 papers
RetroAgent: Harnessing LLMs to Search Over Structured Memory for Agentic Retrosynthesis Planning
Yanqiao Zhu, Jingru Gan, Xiaoqi Sun +8
RetroAgent is an LLM-based agent that uses structured memory to integrate symbolic search and neural reasoning for multi-step retrosynthesis planning, enabling informed decisions a…
Projecting Molecules into Synthesizable Chemical Spaces
Shitong Luo, Wenhao Gao, Zuofan Wu +3
Discovering new drug molecules is a pivotal yet challenging process due to the near-infinitely large chemical space and notorious demands on time and resources. Numerous generative…
Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search
Kevin Yu, Jihye Roh, Ziang Li +3
Computer-aided synthesis planning (CASP) algorithms have demonstrated expert-level abilities in planning retrosynthetic routes to molecules of low to moderate complexity. However,…
Generative Artificial Intelligence for Navigating Synthesizable Chemical Space
Wenhao Gao, Shitong Luo, Connor W. Coley
We introduce SynFormer, a generative modeling framework designed to efficiently explore and navigate synthesizable chemical space. Unlike traditional molecular generation approache…