See, Hypothesize, Validate: Multimodal Agentic Framework for Discovering Governing PDEs

Discovering governing partial differential equations (PDEs) from observational data remains a core challenge across the sciences. Existing sparse-regression, symbolic-regression, and LLM-based approaches can be constrained by predefined libraries, noise sensitivity, hallucination, or limited iterative refinement. We introduce \textbf{MAGE} (\textbf{M}ultimodal \textbf{A}gentic \textbf{G}overning \textbf{E}quation Discovery), an agentic framework that organizes PDE discovery as a \textit{confidence governed hypothesis validation loop} inspired by the scientific cycle of observation, hypothesis, and falsification. Four role-specialized agents collaborate: a \textit{Differential Observer} computing derivatives and diagnostic visualizations; a VLM-powered \textit{Phenomenology Extractor} distilling qualitative cues from multimodal diagnostics; an LLM-driven \textit{Governing Law Synthesizer} proposing candidates without a predefined library; and an \textit{Equation Arbiter} fitting coefficients and assigning confidence scores. Discovery iterates until the top candidate clears a user-specified threshold, providing a structured process with an explicit accept-reject protocol. On the evaluated canonical PDE suite, MAGE obtains \textbf{8/8} exact structural recovery and the lowest coefficient error among the compared methods on \textbf{7/8} systems, with improvements of up to \textbf{4 orders of magnitude} and a geometric-mean improvement of approximately \textbf{3 orders of magnitude}. The pipeline also recovers the expected operators in two complex geometries and, on one laboratory sensor record, selects a cubic restoring-force model with held-out $R^2=0.98538$. These results support further study of structured agentic reasoning for library-free governing-law discovery, while broader generalization remains to be evaluated.

What Should a Large Language Model See? Physical Invariants as a Data Representation for PDE Discovery

Understanding how molecular interactions govern macroscopic behaviour is a central challenge in molecular sciences. However, conventional theory building cannot keep pace with the vast datasets modern experimentation routinely produces. Large language models offer a promising route to automating theory construction, but a spatiotemporal field cannot be directly placed in a prompt. Existing models generally learn about the data only through a score measuring how well each proposal fits it. Here we introduce data interpretation, a stage that measures the field into the quantities a theorist would consult and supplies them to the model as a direct input. On a benchmark of simulated fields, interpretation nearly triples the accuracy of recovered equations relative to showing the raw data, at negligible computational cost and without any training. By allowing a language model to read field data as a theorist does, data interpretation offers a practical route to automated field theory construction that can coevolve with experimentation.

Hypothesize, Evaluate, Refine: A Scientific Agent for PDE Discovery with Unknown Spatial Coefficient Fields

Discovering PDEs in heterogeneous media requires jointly identifying the governing operator and the unknown spatial fields that parameterize it. These tasks are coupled: changing field placement changes the differential law, while a sufficiently flexible field can conceal structural error on a single trajectory. We present Hypothesize, Evaluate, Refine for PDE Discovery (HER-PDE), a scientific-agent framework that discovers compositional PDE structure together with nonparametric, time-invariant coefficient fields. The Agent analyzes two noisy trajectories generated by different excitations, proposes complete expression-tree hypotheses, and combines creative structural exploration with local candidate refinement. Its Hypothesis Evaluation Interface (HEI) estimates only the fields explicitly declared in each hypothesis, never adds missing terms, and scores structures by bidirectional cross-excitation transfer. The selected law is subsequently audited on a sealed temporal interval. Across five controlled two-dimensional systems observed with 5 percent relative Gaussian state noise, the Agent recovers the generating operator in all five cases, including equivalent signed-field and product-rule parameterizations. Across nine unknown coefficient fields, the recovered fields attain a median Pearson correlation of approximately 0.85 and a median relative L2 error of approximately 0.28. These results show that agent-guided hypothesis refinement can recover heterogeneous governing laws without prescribing a parametric form for their spatial coefficients.

Freeze, Then Select: Structured Field Adapters and Stability-Validated Weak Selection for PDE Discovery from Sparse Observations

PDE discovery from sparse observations requires reconstructing a continuous field and selecting the correct differential terms. Our analysis of optimization paths in coupled neural PDE discovery reveals three behaviors: the exact support can persist to the end of training, appear only transiently, or fail to emerge. To decouple equation selection from neural optimization, we develop a freeze-then-select method combining a structured field adapter with Stability-Validated Weak Selection (SVWS). Trained from observations without a PDE residual, the adapter factorizes the field into learned spatial features and temporal coefficients represented by cubic splines. After freezing the field, SVWS identifies recurrent terms across independent weak-form systems, refits candidate supports, and selects the final equation on held-out weak-form systems. Beyond fixed libraries, we apply the same principle to expressions generated by genetic programming and recover the power-law form of an unknown nonlinear diffusion function from sparse, noisy observations. Across all six sparse MDBench regimes, our method attains the highest exact support recovery rate, with its clearest gains over classical and neural baselines on challenging Kuramoto-Sivashinsky dynamics.

On the post-hoc Evaluation of PDE Discovery: A Multifaceted Challenge of Scientific Advancement

Partial differential equation (PDE) discovery aims to identify from data the governing law of a physical system. Constituting a cornerstone of scientific advancement, it has become during the past decade a major line of research in the rapidly evolving field of Physics-informed Machine Learning (PiML). Among the remaining open problems to address in this domain, the post-hoc evaluation of discovered PDEs raises the particular difficulty of being multifaceted. Indeed, it requires jointly considering predictive accuracy, physical consistency, interpretability, and out-of-distribution generalization capacity. Given that some of these properties are conflicting, it is worth noting that the wide range of existing evaluation metrics only partially address the overall problem, potentially leading to overly interpreted conclusions about the validity of a presumed new physical theory. From an abundant literature spanning machine learning, numerical analysis, information theory or symbolic regression, we propose, to our knowledge, the first taxonomy of PDE evaluation metrics, and discuss their advantages and limitations in depth. Based on the observation that evaluation is often achieved on a case-by-case basis and that a universally accepted methodology remains elusive, we further provide recommendations with the aim of promoting standardized and reliable practices, before sketching promising future lines of research in this field. We argue that this paper is intended both for ML experts who design new PDE discovery algorithms and for users of these methods aiming, in real applications, to discover and validate well-founded scientific laws.

LLM-PDESR: Robust PDE Discovery via Subdomain Weighted Residuals and LLM-Guided Symbolic Hypothesis Generation

Discovering governing partial differential equations (PDEs) from noisy observational data is a fundamental challenge in scientific machine learning. Traditional symbolic regression (SR) methods often struggle to identify accurate equations within vast combinatorial search spaces, largely due to their inability to incorporate essential domain-specific prior knowledge. Furthermore, reliance on pointwise evaluations and discrete finite differences inherently amplifies high-frequency noise, creating deceptive fitness landscapes that derail the optimization process. To resolve these bottlenecks, we propose LLM-PDESR, a framework that integrates the structural hypothesis generation of Large Language Models (LLMs) with a mathematically rigorous evaluation environment. By employing C^4-continuous quintic splines for robust differentiation and subdomain weighted residuals as natural low-pass filters, our approach effectively mitigates the fitness landscape distortion that plagues existing methods. A Pareto-driven feedback loop then enables the LLM to iteratively refine candidate equations, balancing predictive accuracy with structural parsimony. We evaluate LLM-PDESR on 23 canonical PDEs and five structurally novel equations (including a multivariate system) specifically designed to preclude dataset memorization and test true discovery capabilities. Demonstrating real-world applicability, the framework successfully extracts a consistent structural skeleton for an interpretable 1D dynamical surrogate (1D-CACE) directly from noisy ERA5 reanalysis data. Extensive experiments and out-of-distribution testing confirm that LLM-PDESR significantly outperforms state-of-the-art methodologies in structural recovery, noise resilience, and the avoidance of spurious complexity and equation bloat.

Joint discovery of governing partial differential equations from multi-source datasets by competitive optimization

Discovering governing equations directly from observational data is a key step towards interpretable scientific machine learning. Current data-driven approaches typically operate on a single dataset, inherently limiting their performance when faced with restricted observations. In practice, multiple datasets are often available for the same physical system, distinguished only by distinct initial conditions or boundary configurations. Here, we present a competitive optimization framework designed to discover shared partial differential equations (PDEs) from multi-source datasets, termed MCO-PDE. The framework first trains independent neural surrogates for each data source, and then employs a soft-competitive weighting mechanism to dynamically assess dataset credibility and aggregate a consensus global coefficient. Integrated with a genetic algorithm for structural search, this approach simultaneously identifies the functional forms and parameters of the governing laws. We demonstrate that fusing as few as 50 observations per dataset across seven cases recovers canonical equations with high accuracy. The framework inherently handles two- and three-dimensional domains characterized by irregular boundaries and heterogeneous coefficients, and successfully extracts physically meaningful laws from real-world wave-tank experiments. Overall, this work establishes a promising route for automated scientific discovery via heterogeneous data fusion.

From Video-to-PDE: Data-Driven Discovery of Nonlinear Dye Plume Dynamics

Inferring continuum models directly from video is hampered by two facts: the recorded field is uncalibrated image intensity rather than a physical state, and direct numerical differentiation of noisy frames is unstable. We develop a video-to-PDE pipeline that converts grayscale recordings of an ink plume into a normalised scalar field $u(x,y,t)$, isolates a bulk drift $\mathbf{v}(t)$ from intrinsic spreading via the intensity-weighted centroid, and identifies an effective transport law by weak-form sparse regression. Conditioning, threshold-sweep and random-centre diagnostics show that overcomplete libraries are strongly collinear; the search is therefore restricted to compact gradient-based libraries. Coefficients are refined by an inverse physics-informed network and recalibrated against forward rollouts, with a chronological block bootstrap quantifying uncertainty. The selected reduced model $u_t+\mathbf v(t)\!\cdot\!\nabla u = 9.005\,|\nabla u|^{2}+0.666\,Δu$ outperforms advection--diffusion baselines on held-out frames, retains a positive Laplacian coefficient, and admits a Cole--Hopf reduction to a linear advection--diffusion equation. The framework demonstrates that uncalibrated visual data can yield compact, predictive and structurally interpretable continuum models when discovery, calibration and uncertainty are treated as distinct stages.