13 papers
ColPackAgent: Agent-Skill-Guided Hard-Particle Monte Carlo Workflows for Colloidal Packing
Lijie Ding, Changwoo Do
We introduce ColPackAgent, an agent framework that autonomously runs Monte Carlo simulations of colloidal packing through a Model Context Protocol (MCP) tool server and an agent sk…
Deep Learning the Small-Angle Scattering of Polydisperse Hard Rods
Lijie Ding, Changwoo Do
We present a deep learning framework for modeling and analyzing the small-angle scattering data of polydisperse hard-rod systems, a widely used models for anisotropic colloidal par…
LLMs Can Assist with Proposal Selection at Large User Facilities
Lijie Ding, Janell Thomson, Jon Taylor +1
We explore how large language models (LLMs) can enhance the proposal selection process at large user facilities, offering a scalable, consistent, and cost-effective alternative to…
ToPolyAgent: AI Agents for Coarse-Grained Topological Polymer Simulations
Lijie Ding, Jan-Michael Carrillo, Changwoo Do
We introduce ToPolyAgent, a multi-agent AI framework for performing coarse-grained molecular dynamics (MD) simulations of topological polymers through natural language instructions…
SasAgent: Multi-Agent AI System for Small-Angle Scattering Data Analysis
Lijie Ding, Changwoo Do
We introduce SasAgent, a multi-agent AI system powered by large language models (LLMs) that automates small-angle scattering (SAS) data analysis by leveraging tools from the SasVie…
Deciphering the Small-Angle Scattering of Polydisperse Hard Spheres using Deep Learning
Lijie Ding, Changwoo Do
We introduce a deep learning approach for analyzing the scattering function of the polydisperse hard spheres system. We use a variational autoencoder-based neural network to learn…