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.

We present a comprehensive evaluation of proprietary and open-weights large language models using the first astronomy-specific benchmarking dataset. This dataset comprises 4,425 multiple-choice questions curated from the Annual Review of Astronomy and Astrophysics, covering a broad range of astrophysical topics. Our analysis examines model performance across various astronomical subfields and assesses response calibration, crucial for potential deployment in research environments. Claude-3.5-Sonnet outperforms competitors by up to 4.6 percentage points, achieving 85.0% accuracy. For proprietary models, we observed a universal reduction in cost every 3-to-12 months to achieve similar score in this particular astronomy benchmark. Open-source models have rapidly improved, with LLaMA-3-70b (80.6%) and Qwen-2-72b (77.7%) now competing with some of the best proprietary models. We identify performance variations across topics, with non-English-focused models generally struggling more in exoplanet-related fields, stellar astrophysics, and instrumentation related questions. These challenges likely stem from less abundant training data, limited historical context, and rapid recent developments in these areas. This pattern is observed across both open-weights and proprietary models, with regional dependencies evident, highlighting the impact of training data diversity on model performance in specialized scientific domains. Top-performing models demonstrate well-calibrated confidence, with correlations above 0.9 between confidence and correctness, though they tend to be slightly underconfident. The development for fast, low-cost inference of open-weights models presents new opportunities for affordable deployment in astronomy. The rapid progress observed suggests that LLM-driven research in astronomy may become feasible in the near future.

Modern computational methods, involving highly sophisticated mathematical formulations, enable several tasks like modeling complex physical phenomenon, predicting key properties and design optimization. The higher fidelity in these computer models makes it computationally intensive to query them hundreds of times for optimization and one usually relies on a simplified model albeit at the cost of losing predictive accuracy and precision. Towards this, data-driven surrogate modeling methods have shown a lot of promise in emulating the behavior of the expensive computer models. However, a major bottleneck in such methods is the inability to deal with high input dimensionality and the need for relatively large datasets. With such problems, the input and output quantity of interest are tensors of high dimensionality. Commonly used surrogate modeling methods for such problems, suffer from requirements like high number of computational evaluations that precludes one from performing other numerical tasks like uncertainty quantification and statistical analysis. In this work, we propose an end-to-end approach that maps a high-dimensional image like input to an output of high dimensionality or its key statistics. Our approach uses two main framework that perform three steps: a) reduce the input and output from a high-dimensional space to a reduced or low-dimensional space, b) model the input-output relationship in the low-dimensional space, and c) enable the incorporation of domain-specific physical constraints as masks. In order to accomplish the task of reducing input dimensionality we leverage principal component analysis, that is coupled with two surrogate modeling methods namely: a) Bayesian hybrid modeling, and b) DeepHyper's deep neural networks. We demonstrate the applicability of the approach on a problem of a linear elastic stress field data.

Non-intrusive reduced-order models (ROMs) have recently generated considerable interest for constructing computationally efficient counterparts of nonlinear dynamical systems emerging from various domain sciences. They provide a low-dimensional emulation framework for systems that may be intrinsically high-dimensional. This is accomplished by utilizing a construction algorithm that is purely data-driven. It is no surprise, therefore, that the algorithmic advances of machine learning have led to non-intrusive ROMs with greater accuracy and computational gains. However, in bypassing the utilization of an equation-based evolution, it is often seen that the interpretability of the ROM framework suffers. This becomes more problematic when black-box deep learning methods are used which are notorious for lacking robustness outside the physical regime of the observed data. In this article, we propose the use of a novel latent-space interpolation algorithm based on Gaussian process regression. Notably, this reduced-order evolution of the system is parameterized by control parameters to allow for interpolation in space. The use of this procedure also allows for a continuous interpretation of time which allows for temporal interpolation. The latter aspect provides information, with quantified uncertainty, about full-state evolution at a finer resolution than that utilized for training the ROMs. We assess the viability of this algorithm for an advection-dominated system given by the inviscid shallow water equations.