5 papers
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…
Universal Convergence Metric for Time-Resolved Neutron Scattering
Chi-Huan Tung, Lijie Ding, Yuya Shinohara +4
This work introduces a model-independent, dimensionless metric for predicting optimal measurement duration in time-resolved Small-Angle Neutron Scattering (SANS) using early-time d…
Machine Learning Inversion from Small-Angle Scattering for Charged Polymers
Lijie Ding, Chi-Huan Tung, Jan-Michael Y. Carrillo +2
We develop Monte Carlo simulations for uniformly charged polymers and machine learning algorithm to interpret the intra-polymer structure factor of the charged polymer system, whic…
Elongated particles in flow: Commentary on small angle scattering investigations
Guan-Rong Huang, Lionel Porcar, Ryan P. Murphy +7
This work thoroughly examines several analytical tools, each possessing a different level of mathematical intricacy, for the purpose of characterizing the orientation distribution…
Scattering-Based Structural Inversion of Soft Materials via Kolmogorov-Arnold Networks
Chi-Huan Tung, Lijie Ding, Ming-Ching Chang +8
Small-angle scattering (SAS) techniques are indispensable tools for probing the structure of soft materials. However, traditional analytical models often face limitations in struct…