5 papers
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, Amir Barati Farimani
Molecular dynamics simulations are an essential tool in understanding protein structure, dynamics, and function at the atomic level. However, preparing high quality input files for…
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…