Ock Research Group

Publications

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2026

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
Cold Spring Harbor Laboratory  ·  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)  ·  30 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