Edoardo Calvello

Jean Kossaifi, Nikola Kovachki, Morteza Mardani et al.

The recent revolution in data-driven methods for weather forecasting has lead to a fragmented landscape of complex, bespoke architectures and training strategies, obscuring the fundamental drivers of forecast accuracy. Here, we demonstrate that state-of-the-art probabilistic skill requires neither intricate architectural constraints nor specialized training heuristics. We introduce a scalable framework for learning multi-scale atmospheric dynamics by combining a directly downsampled latent space with a history-conditioned local projector that resolves high-resolution physics. We find that our framework design is robust to the choice of probabilistic estimator, seamlessly supporting stochastic interpolants, diffusion models, and CRPS-based ensemble training. Validated against the Integrated Forecasting System and the deep learning probabilistic model GenCast, our framework achieves statistically significant improvements on most of the variables. These results suggest scaling a general-purpose model is sufficient for state-of-the-art medium-range prediction, eliminating the need for tailored training recipes and proving effective across the full spectrum of probabilistic frameworks.

Edoardo Calvello, Elizabeth Carlson, Nikola Kovachki et al.

Machine learning has opened new frontiers in purely data-driven algorithms for data assimilation in, and for forecasting of, dynamical systems; the resulting methods are showing some promise. However, in contrast to model-driven algorithms, analysis of these data-driven methods is poorly developed. In this paper we address this issue, developing a theory to underpin data-driven methods to solve smoothing problems arising in data assimilation and forecasting problems. The theoretical framework relies on two key components: (i) establishing the existence of the mapping to be learned; (ii) the properties of the operator learning architecture used to approximate this mapping. By studying these two components in conjunction, we establish the first universal approximation theorem for purely data-driven algorithms for both smoothing and forecasting of dynamical systems. We work in the continuous time setting, hence deploying neural operator architectures. The theoretical results are illustrated with experiments studying the Lorenz `63, Lorenz `96 and Kuramoto-Sivashinsky dynamical systems.

Panos Tsimpos, Edoardo Calvello, Ayoub Belhadji et al.

Probabilistic conditioning is concerned with the identification of a distribution of a random variable $X$ given a random variable $Y$. It is a cornerstone of scientific and engineering applications where modeling uncertainty is key. This problem has traditionally been addressed in machine learning by directly learning the conditional distribution of a fixed joint distribution. This paper introduces a novel perspective: we propose to solve the conditioning problem by identifying a single operator that maps any joint density to its conditional, thus amortizing over joint-conditional pairs. We establish that the conditioning operator can be approximated to arbitrary accuracy by neural operators. Our proof relies on new results establishing continuity of the conditioning operator over suitable classes of densities. Finally, we learn the conditioning map for a class of Gaussian mixtures using neural operators, illustrating the promise of our framework. This work provides the theoretical underpinnings for general-purpose, amortized methods for probabilistic conditioning, such as foundation models for Bayesian inference.

Eviatar Bach, Ricardo Baptista, Edoardo Calvello et al.

The filtering distribution in hidden Markov models evolves according to the law of a mean-field model in state-observation space. The ensemble Kalman filter (EnKF) approximates this mean-field model with an ensemble of interacting particles, employing a Gaussian ansatz for the joint distribution of the state and observation at each observation time. These methods are robust, but the Gaussian ansatz limits accuracy. This shortcoming is addressed by approximating the mean-field evolution using a novel form of neural operator taking probability distributions as input: a measure neural mapping (MNM). A MNM is used to design a novel approach to filtering, the MNM-enhanced ensemble filter (MNMEF), which is defined in both the mean-field limit and for interacting ensemble particle approximations. The ensemble approach uses empirical measures as input to the MNM and is implemented using the set transformer, which is invariant to ensemble permutation and allows for different ensemble sizes. The derivation of methods from a mean-field formulation allows a single parameterization of the algorithm to be deployed at different ensemble sizes. In practice fine-tuning of a small number of parameters, for specific ensemble sizes, further enhances the accuracy of the scheme. The promise of the approach is demonstrated by its superior root mean-square-error performance relative to leading methods in filtering the Lorenz 96 and Kuramoto-Sivashinsky models.

Ricardo Baptista, Edoardo Calvello, Matthieu Darcy et al.

We consider the use of Gaussian Processes (GPs) or Neural Networks (NNs) to numerically approximate the solutions to nonlinear partial differential equations (PDEs) with rough forcing or source terms, which commonly arise as pathwise solutions to stochastic PDEs. Kernel methods have recently been generalized to solve nonlinear PDEs by approximating their solutions as the maximum a posteriori estimator of GPs that are conditioned to satisfy the PDE at a finite set of collocation points. The convergence and error guarantees of these methods, however, rely on the PDE being defined in a classical sense and its solution possessing sufficient regularity to belong to the associated reproducing kernel Hilbert space. We propose a generalization of these methods to handle roughly forced nonlinear PDEs while preserving convergence guarantees with an oversmoothing GP kernel that is misspecified relative to the true solution's regularity. This is achieved by conditioning a regular GP to satisfy the PDE with a modified source term in a weak sense (when integrated against a finite number of test functions). This is equivalent to replacing the empirical $L^2$-loss on the PDE constraint by an empirical negative-Sobolev norm. We further show that this loss function can be used to extend physics-informed neural networks (PINNs) to stochastic equations, thereby resulting in a new NN-based variant termed Negative Sobolev Norm-PINN (NeS-PINN).

Aras Bacho, Aleksei G. Sorokin, Xianjin Yang et al.

Neural operator learning methods have garnered significant attention in scientific computing for their ability to approximate infinite-dimensional operators. However, increasing their complexity often fails to substantially improve their accuracy, leaving them on par with much simpler approaches such as kernel methods and more traditional reduced-order models. In this article, we set out to address this shortcoming and introduce CHONKNORIS (Cholesky Newton--Kantorovich Neural Operator Residual Iterative System), an operator learning paradigm that can achieve machine precision. CHONKNORIS draws on numerical analysis: many nonlinear forward and inverse PDE problems are solvable by Newton-type methods. Rather than regressing the solution operator itself, our method regresses the Cholesky factors of the elliptic operator associated with Tikhonov-regularized Newton--Kantorovich updates. The resulting unrolled iteration yields a neural architecture whose machine-precision behavior follows from achieving a contractive map, requiring far lower accuracy than end-to-end approximation of the solution operator. We benchmark CHONKNORIS on a range of nonlinear forward and inverse problems, including a nonlinear elliptic equation, Burgers' equation, a nonlinear Darcy flow problem, the Calderón problem, an inverse wave scattering problem, and a problem from seismic imaging. We also present theoretical guarantees for the convergence of CHONKNORIS in terms of the accuracy of the emulated Cholesky factors. Additionally, we introduce a foundation model variant, FONKNORIS (Foundation Newton--Kantorovich Neural Operator Residual Iterative System), which aggregates multiple pre-trained CHONKNORIS experts for diverse PDEs to emulate the solution map of a novel nonlinear PDE. Our FONKNORIS model is able to accurately solve unseen nonlinear PDEs such as the Klein--Gordon and Sine--Gordon equations.

Edoardo Calvello, Nikola B. Kovachki, Matthew E. Levine et al.

Transformers, and the attention mechanism in particular, have become ubiquitous in machine learning. Their success in modeling nonlocal, long-range correlations has led to their widespread adoption in natural language processing, computer vision, and time series problems. Neural operators, which map spaces of functions into spaces of functions, are necessarily both nonlinear and nonlocal if they are universal; it is thus natural to ask whether the attention mechanism can be used in the design of neural operators. Motivated by this, we study transformers in the function space setting. We formulate attention as a map between infinite dimensional function spaces and prove that the attention mechanism as implemented in practice is a Monte Carlo or finite difference approximation of this operator. The function space formulation allows for the design of transformer neural operators, a class of architectures designed to learn mappings between function spaces. In this paper, we state and prove the first universal approximation result for transformer neural operators, using only a slight modification of the architecture implemented in practice. The prohibitive cost of applying the attention operator to functions defined on multi-dimensional domains leads to the need for more efficient attention-based architectures. For this reason we also introduce a function space generalization of the patching strategy from computer vision, and introduce a class of associated neural operators. Numerical results, on an array of operator learning problems, demonstrate the promise of our approaches to function space formulations of attention and their use in neural operators.