CatMaster: An Agentic Autonomous System for Computational Heterogeneous Catalysis Research

Honghao Chen, Jiangjie Qiu, Yi Shen Tew, Xiaonan Wang

Submission Type: I want my submission to be considered for both oral and poster presentation.

Keywords: AI for Science, LLM Agents, Heterogeneous Catalysis, High-Throughput Screening

TL;DR: CatMaster presents a project-level agentic system for computational heterogeneous catalysis that turns a natural-language intent into an end-to-end tool simulation workflows with closed-loop execution and analysis ability.

Confirmation Of Submission Requirements: I submit an abstract. It uses the template provided on the submission page and is no longer than 2 pages.

Submission Number: 105