From the 1 of 9 linked papers with an AI index.
9 papers
Catalyst-Agent: Autonomous heterogeneous catalyst screening with an LLM Agent
Achuth Chandrasekhar, Janghoon Ock, Amir Barati Farimani
The paper presents Catalyst-Agent, an LLM-powered autonomous system that integrates database search, slab construction, MLIP-based adsorption energy calculations, and feedback-driv…
PolyJarvis: An LLM-Orchestrated Agent for Automated All-Atom Molecular Dynamics of Amorphous Homopolymers
Alexander Zhao, Achuth Chandrasekhar, Amir Barati Farimani
All-atom molecular dynamics (MD) simulations can predict polymer properties from molecular structure, yet their execution requires specialized expertise in force field selection, s…
Pepti-Agent: An AI Agent for Peptide Design and Optimization
Houxu Chen, Achuth Chandrasekhar, Amir Barati Farimani
Therapeutic peptides occupy a valuable design space between small molecules and biologics, but their development requires satisfying several competing constraints at once: solubili…
Material Database Agent: A Multimodal Agentic Framework for Scientific Literature Mining
Achuth Chandrasekhar, Omid Barati Farimani, Radheesh Sharma Meda +1
Materials science workflows rely on structured and unstructured data from the vast body of available scientific literature. However, most of the experimental details remain buried…
Polymer-Agent: Large Language Model Agent for Polymer Design
Vani Nigam, Achuth Chandrasekhar, Amir Barati Farimani
On-demand Polymer discovery is essential for various industries, ranging from biomedical to reinforcement materials. Experiments with polymers have a long trial-and-error process,…
Agentic Additive Manufacturing Alloy Evaluation
Peter Pak, Achuth Chandrasekhar, Amir Barati Farimani
Agentic systems enable the intelligent use of research tooling, augmenting a researcher's ability to investigate and propose novel solutions to existing problems. Within Additive M…