3 papers
cs.SE2026
Evaluating LLM-generated code for domain-specific languages: molecular dynamics with LAMMPS
Ethan Holbrook, Juan C. Verduzco, Alejandro Strachan
Large language models (LLMs) are changing the way researchers interact with code and data in scientific computing. While their ability to generate general-purpose code is well esta…
cs.AI2025
A collaborative digital twin built on FAIR data and compute infrastructure
Thomas M. Deucher, Juan C. Verduzco, Michael Titus +1
The integration of machine learning with automated experimentation in self-driving laboratories (SDL) offers a powerful approach to accelerate discovery and optimization tasks in s…
cond-mat.mtrl-sci2024
Accelerating active learning materials discovery with FAIR data and workflows: a case study for alloy melting temperatures
Mohnish Harwani, Juan C. Verduzco, Brian H. Lee +1
Active learning (AL) is a powerful sequential optimization approach that has shown great promise in the discovery of new materials. However, a major challenge remains the acquisiti…