238 citations · 1.9k across the 126 of their papers we have counts for
4 papers · 2 filters
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…
LLM-SRBench: A New Benchmark for Scientific Equation Discovery with Large Language Models
Parshin Shojaee, Ngoc-Hieu Nguyen, Kazem Meidani +3
Scientific equation discovery is a fundamental task in the history of scientific progress, enabling the derivation of laws governing natural phenomena. Recently, Large Language Mod…
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…
Text to Band Gap: Pre-trained Language Models as Encoders for Semiconductor Band Gap Prediction
Ying-Ting Yeh, Janghoon Ock, Achuth Chandrasekhar +2
We investigate transformer-based language models, including RoBERTa, T5, Llama-3, and MatSciBERT, for predicting the band gaps of semiconductor materials directly from textual desc…