11 citations · 35 across the 15 of their papers we have counts for
4 papers · 1 filter
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…
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…
Adsorb-Agent: Autonomous Identification of Stable Adsorption Configurations via Large Language Model Agent
Janghoon Ock, Radheesh Sharma Meda, Tirtha Vinchurkar +2
Adsorption energy is a key reactivity descriptor in catalysis. Determining adsorption energy requires evaluating numerous adsorbate-catalyst configurations, making it computational…