330 citations · 2.7k across the 74 of their papers we have counts for
4 papers · 1 filter
RetroAgent: Harnessing LLMs to Search Over Structured Memory for Agentic Retrosynthesis Planning
Yanqiao Zhu, Jingru Gan, Xiaoqi Sun +8
Multi-step retrosynthesis planning seeks to decompose a target molecule into commercially available building blocks through a sequence of feasible reactions. The vast combinatorial…
The Future of Artificial Intelligence and the Mathematical and Physical Sciences (AI+MPS)
Andrew Ferguson, Marisa LaFleur, Lars Ruthotto +97
This community paper developed out of the NSF Workshop on the Future of Artificial Intelligence (AI) and the Mathematical and Physics Sciences (MPS), which was held in March 2025 w…
ASKCOS: an open source software suite for synthesis planning
Zhengkai Tu, Sourabh J. Choure, Mun Hong Fong +16
The advancement of machine learning and the availability of large-scale reaction datasets have accelerated the development of data-driven models for computer-aided synthesis planni…
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,…