Publications

2026

Text to band gap: Pre-trained language models as encoders for semiconductor band gap prediction

Ying-Ting Yeh, Janghoon Ock, Achuth Chandrasekhar, Shagun Maheshwari, Amir Barati Farimani

Computational Materials Science · 01 Apr 2026 · doi:10.1016/j.commatsci.2026.114580

Modular large language model agents for multi-task computational materials science

Akshat Chaudhari, Janghoon Ock, Amir Barati Farimani

Communications Materials · 26 Mar 2026 · doi:10.1038/s43246-025-00994-x

Large Language Model Agent for Modular Task Execution in Drug Discovery

Janghoon Ock, Radheesh Sharma Meda, Srivathsan Badrinarayanan, Neha S. Aluru, Achuth Chandrasekhar, Amir Barati Farimani

Journal of Chemical Information and Modeling · 09 Feb 2026 · doi:10.1021/acs.jcim.5c02454

Adsorb-Agent: autonomous identification of stable adsorption configurations via a large language model agent

Janghoon Ock, Radheesh Sharma Meda, Tirtha Vinchurkar, Yayati Jadhav, Amir Barati Farimani

Digital Discovery · 01 Jan 2026 · doi:10.1039/D5DD00298B

2025

LLM-guided chemical process optimization with a multi-agent approach

Tong Zeng, Srivathsan Badrinarayanan, Janghoon Ock, Cheng-Kai Lai, Amir Barati Farimani

Machine Learning: Science and Technology · 15 Dec 2025 · doi:10.1088/2632-2153/ae2382

Large Language Model Agent for Modular Task Execution in Drug Discovery

Janghoon Ock, Radheesh Sharma Meda, Srivathsan Badrinarayanan, Neha S Aluru, Achuth Chandrasekhar, Amir Barati farimani

openRxiv · 05 Jul 2025 · doi:10.1101/2025.07.02.662875

Modular Large Language Model Agents for Multi-Task Computational Materials Science

Akshat Chaudhari, Janghoon Ock, Amir Barati Farimani

American Chemical Society (ACS) · 02 May 2025 · doi:10.26434/chemrxiv-2025-zkn81-v2

Modular Large Language Model Agents for Multi-Task Computational Materials Science

Akshat Chaudhari, Janghoon Ock, Amir Barati Farimani

American Chemical Society (ACS) · 29 Apr 2025 · doi:10.26434/chemrxiv-2025-zkn81

Large Language Model Agent for Modular Task Execution in Drug Discovery

Janghoon Ock, Radheesh Sharma Meda, Srivathsan Badrinarayanan, Neha S. Aluru, Achuth Chandrasekhar, Amir Barati Farimani

arXiv · 01 Jan 2025 · doi:10.48550/arXiv.2507.02925

2024

Multimodal language and graph learning of adsorption configuration in catalysis

Janghoon Ock, Srivathsan Badrinarayanan, Rishikesh Magar, Akshay Antony, Amir Barati Farimani

Nature Machine Intelligence · 27 Nov 2024 · doi:10.1038/s42256-024-00930-7

GradNav: Accelerated Exploration of Potential Energy Surfaces with Gradient-Based Navigation

Janghoon Ock, Parisa Mollaei, Amir Barati Farimani

Journal of Chemical Theory and Computation · 10 May 2024 · doi:10.1021/acs.jctc.4c00316

Machine Learning in Membrane Design: From Property Prediction to AI-Guided Optimization

Zhonglin Cao, Omid Barati Farimani, Janghoon Ock, Amir Barati Farimani

Nano Letters · 04 Mar 2024 · doi:10.1021/acs.nanolett.3c05137

language and graph multimodal data for heterogeneous catalyst

Janghoon Ock, Srivathsan Badrinarayanan, Rishikesh Magar, Akshay Antony, Amir Barati Farimani

figshare · 01 Jan 2024 · doi:10.6084/m9.figshare.27208356

2023

Catalyst Energy Prediction with CatBERTa: Unveiling Feature Exploration Strategies through Large Language Models

Janghoon Ock, Chakradhar Guntuboina, Amir Barati Farimani

ACS Catalysis · 30 Nov 2023 · doi:10.1021/acscatal.3c04956

Method of producing ethylene-carboxylic acid compolymer

[no publisher info] · 01 Sep 2023 · [no id info]

Beyond independent error assumptions in large GNN atomistic models

Janghoon Ock, Tian Tian, John Kitchin, Zachary Ulissi

The Journal of Chemical Physics · 01 Jun 2023 · doi:10.1063/5.0151159

2018

Acceleration of instability during the capillary thinning process due to the addition of particles to a poly(ethylene oxide) solution

Jang Hoon Ock, Joung Sook Hong, Kyung Hyun Ahn

Journal of Non-Newtonian Fluid Mechanics · 01 Aug 2018 · doi:10.1016/j.jnnfm.2018.04.009