9 papers
ARMOR: An Agentic Framework for Reaction Feasibility Prediction via Adaptive Utility-aware Multi-tool Reasoning
Ye Liu, Botao Yu, Xinyi Ling +2
Reaction feasibility prediction, as a fundamental problem in computational chemistry, has benefited from diverse tools enabled by recent advances in artificial intelligence, partic…
MMORF: A Multi-agent Framework for Designing Multi-objective Retrosynthesis Planning Systems
Frazier N. Baker, Trieu Nguyen, Reza Averly +4
Multi-objective retrosynthesis planning is a critical chemistry task requiring dynamic balancing of quality, safety, and cost objectives. Language model-based multi-agent systems (…
ScholarEval: Research Idea Evaluation Grounded in Literature
Hanane Nour Moussa, Patrick Queiroz Da Silva, Daniel Adu-Ampratwum +7
As AI tools become increasingly common for research ideation, robust evaluation is critical to ensure the validity and usefulness of generated ideas. We introduce ScholarEval, a re…
LARC: Towards Human-level Constrained Retrosynthesis Planning through an Agentic Framework
Frazier N. Baker, Daniel Adu-Ampratwum, Reza Averly +3
Large language model (LLM) agent evaluators leverage specialized tools to ground the rational decision-making of LLMs, making them well-suited to aid in scientific discoveries, suc…
DiffER: Categorical Diffusion for Chemical Retrosynthesis
Sean Current, Ziqi Chen, Daniel Adu-Ampratwum +2
Methods for automatic chemical retrosynthesis have found recent success through the application of models traditionally built for natural language processing, primarily through tra…
ChemToolAgent: The Impact of Tools on Language Agents for Chemistry Problem Solving
Botao Yu, Frazier N. Baker, Ziru Chen +5
To enhance large language models (LLMs) for chemistry problem solving, several LLM-based agents augmented with tools have been proposed, such as ChemCrow and Coscientist. However,…