4 papers · 1 filter
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…
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,…
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…
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…