Evaluating LLM-based AI agents integrated with materials synthesis tools: the case of atomic layer deposition

Abstract

This work provides an overview of the different strategies that can be used to evaluate the performance of AI models and agents based on large language models (LLMs) for materials synthesis. After providing a brief overview of the key technologies behind the current generation of AI agents based on LLMs, we summarize the different approaches to evaluating these models in the context of materials science and in particular on materials synthesis, with a specific emphasis on scenarios in which the models are directly integrated with experimental tools. We discuss evaluation strategies spanning knowledge and reasoning benchmarks, tool-use benchmarks, and closed loop benchmarks involving the interaction with experimental systems or realistic virtual tools. We use atomic layer deposition (ALD) as a case study, emphasizing how existing approaches in the literature both build from general approaches used beyond materials science and can be generalized to other materials synthesis techniques. Finally, we provide a practical evaluation framework to evaluate LLMs in the context of materials synthesis