Yi Shen Tew | Searcharxiv

arXiv2026

Autonomous computational catalysis through an agentic research system

Autonomous agents are beginning to transform scientific research from tool-assisted workflows toward self-sustaining discovery processes. Computational catalysis provides a representative challenge, as catalyst discovery requires high-level questions to be translated into coordinated model construction, atomistic simulation, mechanistic analysis, and iterative design across multiple scales. Here we introduce CatMaster, a catalysis-native agentic research system that recasts computational catalysis as a low-barrier virtual ecosystem for autonomous research. CatMaster maintains an evolving research state and extends capabilities through self-feedback across model construction, calculation, critique and catalyst-design decisions within one extensible environment. Across progressively challenging tasks, CatMaster converts natural-language requests into concrete computational studies, from essential atomistic modelling and standard calculations to mechanism exploration and closed-loop catalyst design. It showed robust execution in representative computational-catalysis scenarios and near-leading performance across selected MatBench tasks, with phonons scenario demonstrating its modelling self-evolution capability. In the independent CO2-to-CO catalyst design case, CatMaster used iterative self-critique and evidence refinement to identify competitive B-CoN4 and NiN3B/N-NiN3B motifs. These results establish a virtual-ecosystem paradigm in which AI agents move beyond simulation execution toward end-to-end computational research, providing a foundation for autonomous discovery in catalysis and materials science.

cond-mat.mtrl-sci↗

arXiv2024

An Artificial Intelligence (AI) workflow for catalyst design and optimization

In the pursuit of novel catalyst development to address pressing environmental concerns and energy demand, conventional design and optimization methods often fall short due to the complexity and vastness of the catalyst parameter space. The advent of Machine Learning (ML) has ushered in a new era in the field of catalyst optimization, offering potential solutions to the shortcomings of traditional techniques. However, existing methods fail to effectively harness the wealth of information contained within the burgeoning body of scientific literature on catalyst synthesis. To address this gap, this study proposes an innovative Artificial Intelligence (AI) workflow that integrates Large Language Models (LLMs), Bayesian optimization, and an active learning loop to expedite and enhance catalyst optimization. Our methodology combines advanced language understanding with robust optimization strategies, effectively translating knowledge extracted from diverse literature into actionable parameters for practical experimentation and optimization. In this article, we demonstrate the application of this AI workflow in the optimization of catalyst synthesis for ammonia production. The results underscore the workflow's ability to streamline the catalyst development process, offering a swift, resource-efficient, and high-precision alternative to conventional methods.

physics.chem-ph↗