Agentic AI and Machine Learning for Accelerated Materials Discovery and Applications

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Authors: Jihua Chen, Panagiotis Christakopoulos, Karuna D. Chen, Ilia N. Ivanov, Rigoberto C. Advíncula
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Abstract

Artificial Intelligence (AI), especially AI agents, is increasingly being applied to chemistry, healthcare, and manufacturing to enhance productivity. In this review, we discuss the progress of AI and agentic AI in areas related to, and beyond polymer materials and discovery chemistry. More specifically, the focus is on the need for efficient discovery, core concepts, and large language models. Consequently, applications are showcased in scenarios such as (1) flow chemistry, (2) biosensors, and (3) batteries.

Fields of Study & Subjects

Machine Learning in Materials Science Artificial Intelligence Applications Computational Drug Discovery Methods

Publication details

Journal / source
arXiv (Cornell University)
Publication date
13 January 2026
Document type
Preprint