3 citations · 10 across the 10 of their papers we have counts for
10 papers
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…
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…
Automating MD simulations for Proteins using Large language Models: NAMD-Agent
Achuth Chandrasekhar, Omid Barati Farimani, Amir Barati Farimani
Molecular dynamics (MD) simulations are essential for understanding protein structure, dynamics, and function, but preparing, running, and analyzing simulations remains time-consum…
Large Language Model Agent for Modular Task Execution in Drug Discovery
Janghoon Ock, Radheesh Sharma Meda, Srivathsan Badrinarayanan +3
We present a modular framework powered by large language models (LLMs) that automates and streamlines key tasks across the early-stage computational drug discovery pipeline. By com…
NANOGPT: A Query-Driven Large Language Model Retrieval-Augmented Generation System for Nanotechnology Research
Achuth Chandrasekhar, Omid Barati Farimani, Olabode T. Ajenifujah +2
This paper presents the development and application of a Large Language Model Retrieval-Augmented Generation (LLM-RAG) system tailored for nanotechnology research. The system lever…
AMGPT: a Large Language Model for Contextual Querying in Additive Manufacturing
Achuth Chandrasekhar, Jonathan Chan, Francis Ogoke +2
Generalized large language models (LLMs) such as GPT-4 may not provide specific answers to queries formulated by materials science researchers. These models may produce a high-leve…