5 papers
Graph-Based Kirchhoff Modeling of Non-Ohmic Electron Transport in Self-Assembled Nanonecklace Networks
Obed Issakah, Srivathsan Badrinarayanan, Ravi F. Saraf +1
Gold nanonecklace networks are promising platforms for single-electron switching, chemical sensing, and biogating devices because of their nonlinear current--voltage (--) cha…
Large Language Model Agent for Modular Task Execution in Drug Discovery
Janghoon Ock, Radheesh Sharma Meda, Srivathsan Badrinarayanan +3
We present a modular framework powered by large language models (LLMs) that automates and streamlines key tasks across the early-stage computational drug discovery pipeline. By com…
Meta-Learning for Cross-Task Generalization in Protein Mutation Property Prediction
Srivathsan Badrinarayanan, Yue Su, Janghoon Ock +3
Protein mutations can have profound effects on biological function, making accurate prediction of property changes critical for drug discovery, protein engineering, and precision m…
LLM-guided Chemical Process Optimization with a Multi-Agent Approach
Tong Zeng, Srivathsan Badrinarayanan, Janghoon Ock +2
Chemical process optimization maximizes production efficiency and economic performance, but optimization algorithms, including gradient-based solvers, numerical methods, and parame…
MOFGPT: Generative Design of Metal-Organic Frameworks using Language Models
Srivathsan Badrinarayanan, Rishikesh Magar, Akshay Antony +2
The discovery of Metal-Organic Frameworks (MOFs) with application-specific properties remains a central challenge in materials chemistry, owing to the immense size and complexity o…