Discovery of Interpretable Surrogates via Agentic AI: Application to Gravitational Waves

Modern gravitational wave astronomy relies on modeling tasks that often require months of graduate-level effort, including building fast waveform surrogates from expensive numerical relativity simulations, modeling orbital dynamics of black holes, fitting merger remnant properties and constructing template banks. These problems demand extreme precision to support detection and parameter inference, with state-of-the-art models achieving $\lesssim 10^{-4}$ relative error. We study whether state-of-the-art LLM coding agents can perform such end-to-end scientific modeling, where success requires constructing models with stringent accuracy criteria and reasoning about physical systems. We introduce gwBenchmarks, a suite of eight tasks grounded in gravitational wave analytic calculations and numerical simulations collectively representing over $10^8$ core-hours of compute. The tasks span interpolation, regression, and high-dimensional time-series modeling, requiring a combination of numerical methods, machine learning, and physics-informed approaches. In preliminary experiments, agents frequently relied on proxy metrics, partial evaluation, or fabricated results to spuriously complete tasks. We therefore implement an external pre-defined framework to gauge agent progress. Evaluating twelve coding agents, we find no consistent winner. On the easiest task, multiple agents converge to the same cubic spline solution, with one rediscovering a coordinate transformation widely used in the literature. On harder tasks like analytic waveform modeling, all agents fall 1-2 orders of magnitude short of domain requirements and exhibit systematic failures, including metric misuse, constraint violations, and result fabrication. Our code, data, and website are publicly available.

We present a neural network surrogate model that emulates the NRSur7dq4 gravitational waveform model for precessing binary black hole mergers. The surrogate decomposes the waveform into constituent quantities and trains an independent multilayer perceptron (MLP) for each. We validate the surrogate against NRSur7dq4 on 10,000 waveforms spanning its full parameter space ($1 \leq q \leq 4$, $|χ_{A,B}| \leq 0.8$). For representative total masses between 60 and 300 $M_\odot$, median sky-averaged frequency-domain mismatches range from $8.0 \times 10^{-5}$ to $1.7 \times 10^{-4}$, with 95th percentiles below $10^{-3}$. On an NVIDIA L40S GPU the JAX surrogate evaluates a single waveform in about 1 ms end-to-end, roughly 10 times faster than the LALSimulation C implementation of NRSur7dq4, and sustains about 140 times the LALSimulation throughput at batch size 64, making it well suited for both low-latency parameter-estimation samplers and large-scale waveform generation. The full NRSur7dq4 NN waveform-to-likelihood pipeline is implemented in JAX and is differentiable. This is the first neural-network surrogate of a precessing numerical-relativity waveform model to combine validated NR-faithful accuracy with a fully differentiable, GPU-accelerated inference pipeline, enabling gradient-based inference approaches via automatic differentiation including Fisher information matrices, GPU-accelerated nested sampling, gradient-based MCMC and importance sampling.

We report a comparison of two state-of-the-art agentic AI systems, Claude Code (Anthropic) and Codex (OpenAI), tasked with autonomously executing a simple end-to-end gravitational wave data analysis pipeline on a shared computing infrastructure without human intervention. The pipeline comprises power spectral density estimation from raw Einstein Telescope simulated noise, geometric template bank generation, matched filter recovery of 100 binary black hole signal injections, automated results generation, and large language model-assisted production of a manuscript formatted in the style of Physical Review D. Both agents received identical written specifications and identical compute resources. The experiment was run twice: a first run with unrealistically loud injections, and a second run with signals rescaled to a physically motivated SNR range. The scientific results converged in both runs. However, the agents exhibited substantially different behaviors and computational costs: Claude Code completed the pipeline in ~3.4 minutes with silent deviations from the specification, while Codex required ~16 minutes across explicit self-correcting restarts, including an unsolicited performance optimization of the matched filter inner loop. The autonomously generated manuscripts also diverged in length, details, and quality. In the second run, a subtle difference in the interpretation of the SNR range instruction led to a genuine scientific divergence: Claude Code silently reinterpreted the instructions, while Codex followed the specification literally. We discuss the implications of these behavioral differences, such as speed versus auditability, silent versus transparent error handling, instruction interpretation, and the criticality of intermediate data representations in multi-model pipelines, for the deployment of agentic AI in scientific computing workflows.