EAIRA: Establishing a Methodology for Evaluating AI Models as Scientific Research Assistants

Recent advancements have positioned AI, and particularly Large Language Models (LLMs), as transformative tools for scientific research, capable of addressing complex tasks that require reasoning, problem-solving, and decision-making. Their exceptional capabilities suggest their potential as scientific research assistants but also highlight the need for holistic, rigorous, and domain-specific evaluation to assess effectiveness in real-world scientific applications. This paper describes a multifaceted methodology for Evaluating AI models as scientific Research Assistants (EAIRA) developed at Argonne National Laboratory. This methodology incorporates four primary classes of evaluations. 1) Multiple Choice Questions to assess factual recall; 2) Open Response to evaluate advanced reasoning and problem-solving skills; 3) Lab-Style Experiments involving detailed analysis of capabilities as research assistants in controlled environments; and 4) Field-Style Experiments to capture researcher-LLM interactions at scale in a wide range of scientific domains and applications. These complementary methods enable a comprehensive analysis of LLM strengths and weaknesses with respect to their scientific knowledge, reasoning abilities, and adaptability. Recognizing the rapid pace of LLM advancements, we designed the methodology to evolve and adapt so as to ensure its continued relevance and applicability. This paper describes the methodology state at the end of February 2025. Although developed within a subset of scientific domains, the methodology is designed to be generalizable to a wide range of scientific domains.

Scaling Distributed Training of Flood-Filling Networks on HPC Infrastructure for Brain Mapping

Mapping all the neurons in the brain requires automatic reconstruction of entire cells from volume electron microscopy data. The flood-filling networks (FFN) architecture can achieve leading performance. However, the training of the network is computationally very expensive. In order to reduce the training time, we implemented synchronous and data-parallel distributed training using the Horovod framework on top of the published FFN code. We demonstrated the scaling of FFN training up to 1024 Intel Knights Landing (KNL) nodes at Argonne Leadership Computing Facility. We investigated the training accuracy with different optimizers, learning rates, and optional warm-up periods. We discovered that square root scaling for learning rate works best beyond 16 nodes, which is contrary to the case of smaller number of nodes, where linear learning rate scaling with warm-up performs the best. Our distributed training reaches 95% accuracy in approximately 4.5 hours on 1024 KNL nodes using Adam optimizer.