From the 1 of 12 linked papers with an AI index.
4 papers · 1 filter
Catalyst-Agent: Autonomous heterogeneous catalyst screening with an LLM Agent
Achuth Chandrasekhar, Janghoon Ock, Amir Barati Farimani
The paper presents Catalyst-Agent, an LLM-powered autonomous system that integrates database search, slab construction, MLIP-based adsorption energy calculations, and feedback-driv…
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…
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…