214 citations · 1.4k across the 34 of their papers we have counts for
4 papers · 1 filter
Steering an Active Learning Workflow Towards Novel Materials Discovery via Queue Prioritization
Marcus Schwarting, Logan Ward, Nathaniel Hudson +5
Generative AI poses both opportunities and risks for solving inverse design problems in the sciences. Generative tools provide the ability to expand and refine a search space auton…
Experiences with Model Context Protocol Servers for Science and High Performance Computing
Haochen Pan, Ryan Chard, Reid Mello +12
Large language model (LLM)-powered agents are increasingly used to plan and execute scientific workflows, yet most research cyberinfrastructure (CI) exposes heterogeneous APIs and…
34 Examples of LLM Applications in Materials Science and Chemistry: Towards Automation, Assistants, Agents, and Accelerated Scientific Discovery
Yoel Zimmermann, Adib Bazgir, Alexander Al-Feghali +32
Large Language Models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientifi…
A practical guide to machine learning interatomic potentials -- Status and future
Ryan Jacobs, Dane Morgan, Siamak Attarian +27
The rapid development and large body of literature on machine learning interatomic potentials (MLIPs) can make it difficult to know how to proceed for researchers who are not exper…