238 citations · 1.9k across the 126 of their papers we have counts for
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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…
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…
Catalyst-Agent: Autonomous heterogeneous catalyst screening with an LLM Agent
Achuth Chandrasekhar, Janghoon Ock, Amir Barati Farimani
The discovery of catalysts for electrochemical applications such as the oxygen reduction reaction (ORR), nitrogen reduction reaction (NRR), and CO2 reduction reaction (CO2RR) remai…