17 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…
EQSANS-CLI: A natural-language, agent-ready command-line tool for small-angle neutron scattering data reduction at EQ-SANS
Changwoo Do
Small-angle neutron scattering (SANS) data reduction at user facilities follows a largely repetitive workflow. Runs are first classified in the catalog and matched to transmission,…
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…
Optimal Binning for Small-Angle Neutron Scattering Data Using the Freedman-Diaconis Rule
Jessie E. An, Chi-Huan Tung, Changwoo Do +1
Small-Angle Neutron Scattering (SANS) data analysis often relies on fixed-width binning schemes that overlook variations in signal strength and structural complexity. We introduce…
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…