Physics-informed deep learning often faces optimization challenges due to the complexity of solving partial differential equations (PDEs), which involve exploring large solution spaces, require numerous iterations, and can lead to unstable training. These challenges arise particularly from the ill-conditioning of the optimization problem, caused by the differential terms in the loss function. To address these issues, we propose learning a solver, i.e., solving PDEs using a physics-informed iterative algorithm trained on data. Our method learns to condition a gradient descent algorithm that automatically adapts to each PDE instance, significantly accelerating and stabilizing the optimization process and enabling faster convergence of physics-aware models. Furthermore, while traditional physics-informed methods solve for a single PDE instance, our approach addresses parametric PDEs. Specifically, our method integrates the physical loss gradient with the PDE parameters to solve over a distribution of PDE parameters, including coefficients, initial conditions, or boundary conditions. We demonstrate the effectiveness of our method through empirical experiments on multiple datasets, comparing training and test-time optimization performance.

In this paper, we investigate the behavior of gradient descent algorithms in physics-informed machine learning methods like PINNs, which minimize residuals connected to partial differential equations (PDEs). Our key result is that the difficulty in training these models is closely related to the conditioning of a specific differential operator. This operator, in turn, is associated to the Hermitian square of the differential operator of the underlying PDE. If this operator is ill-conditioned, it results in slow or infeasible training. Therefore, preconditioning this operator is crucial. We employ both rigorous mathematical analysis and empirical evaluations to investigate various strategies, explaining how they better condition this critical operator, and consequently improve training.

The computational efficiency of many neural operators, widely used for learning solutions of PDEs, relies on the fast Fourier transform (FFT) for performing spectral computations. As the FFT is limited to equispaced (rectangular) grids, this limits the efficiency of such neural operators when applied to problems where the input and output functions need to be processed on general non-equispaced point distributions. Leveraging the observation that a limited set of Fourier (Spectral) modes suffice to provide the required expressivity of a neural operator, we propose a simple method, based on the efficient direct evaluation of the underlying spectral transformation, to extend neural operators to arbitrary domains. An efficient implementation of such direct spectral evaluations is coupled with existing neural operator models to allow the processing of data on arbitrary non-equispaced distributions of points. With extensive empirical evaluation, we demonstrate that the proposed method allows us to extend neural operators to arbitrary point distributions with significant gains in training speed over baselines, while retaining or improving the accuracy of Fourier neural operators (FNOs) and related neural operators.

We introduce Poseidon, a foundation model for learning the solution operators of PDEs. It is based on a multiscale operator transformer, with time-conditioned layer norms that enable continuous-in-time evaluations. A novel training strategy leveraging the semi-group property of time-dependent PDEs to allow for significant scaling-up of the training data is also proposed. Poseidon is pretrained on a diverse, large scale dataset for the governing equations of fluid dynamics. It is then evaluated on a suite of 15 challenging downstream tasks that include a wide variety of PDE types and operators. We show that Poseidon exhibits excellent performance across the board by outperforming baselines significantly, both in terms of sample efficiency and accuracy. Poseidon also generalizes very well to new physics that is not seen during pretraining. Moreover, Poseidon scales with respect to model and data size, both for pretraining and for downstream tasks. Taken together, our results showcase the surprising ability of Poseidon to learn effective representations from a very small set of PDEs during pretraining in order to generalize well to unseen and unrelated PDEs downstream, demonstrating its potential as an effective, general purpose PDE foundation model. Finally, the Poseidon model as well as underlying pretraining and downstream datasets are open sourced, with code being available at https://github.com/camlab-ethz/poseidon and pretrained models and datasets at https://huggingface.co/camlab-ethz.

Recently, operator learning, or learning mappings between infinite-dimensional function spaces, has garnered significant attention, notably in relation to learning partial differential equations from data. Conceptually clear when outlined on paper, neural operators necessitate discretization in the transition to computer implementations. This step can compromise their integrity, often causing them to deviate from the underlying operators. This research offers a fresh take on neural operators with a framework Representation equivalent Neural Operators (ReNO) designed to address these issues. At its core is the concept of operator aliasing, which measures inconsistency between neural operators and their discrete representations. We explore this for widely-used operator learning techniques. Our findings detail how aliasing introduces errors when handling different discretizations and grids and loss of crucial continuous structures. More generally, this framework not only sheds light on existing challenges but, given its constructive and broad nature, also potentially offers tools for developing new neural operators.

Particle-based deep generative models, such as gradient flows and score-based diffusion models, have recently gained traction thanks to their striking performance. Their principle of displacing particle distributions using differential equations is conventionally seen as opposed to the previously widespread generative adversarial networks (GANs), which involve training a pushforward generator network. In this paper we challenge this interpretation, and propose a novel framework that unifies particle and adversarial generative models by framing generator training as a generalization of particle models. This suggests that a generator is an optional addition to any such generative model. Consequently, integrating a generator into a score-based diffusion model and training a GAN without a generator naturally emerge from our framework. We empirically test the viability of these original models as proofs of concepts of potential applications of our framework.

Greedy layer-wise or module-wise training of neural networks is compelling in constrained and on-device settings where memory is limited, as it circumvents a number of problems of end-to-end back-propagation. However, it suffers from a stagnation problem, whereby early layers overfit and deeper layers stop increasing the test accuracy after a certain depth. We propose to solve this issue by introducing a simple module-wise regularization inspired by the minimizing movement scheme for gradient flows in distribution space. We call the method TRGL for Transport Regularized Greedy Learning and study it theoretically, proving that it leads to greedy modules that are regular and that progressively solve the task. Experimentally, we show improved accuracy of module-wise training of various architectures such as ResNets, Transformers and VGG, when our regularization is added, superior to that of other module-wise training methods and often to end-to-end training, with as much as 60% less memory usage.

Although very successfully used in conventional machine learning, convolution based neural network architectures -- believed to be inconsistent in function space -- have been largely ignored in the context of learning solution operators of PDEs. Here, we present novel adaptations for convolutional neural networks to demonstrate that they are indeed able to process functions as inputs and outputs. The resulting architecture, termed as convolutional neural operators (CNOs), is designed specifically to preserve its underlying continuous nature, even when implemented in a discretized form on a computer. We prove a universality theorem to show that CNOs can approximate operators arising in PDEs to desired accuracy. CNOs are tested on a novel suite of benchmarks, encompassing a diverse set of PDEs with multi-scale solutions and are observed to significantly outperform baselines, paving the way for an alternative framework for robust and accurate operator learning.

We propose a novel theoretical framework of analysis for Generative Adversarial Networks (GANs). We reveal a fundamental flaw of previous analyses which, by incorrectly modeling GANs’ training scheme, are subject to ill-defined discriminator gradients. We overcome this issue which impedes a principled study of GAN training, solving it within our framework by taking into account the discriminator’s architecture. To this end, we leverage the theory of infinite-width neural networks for the discriminator via its Neural Tangent Kernel. We characterize the trained discriminator for a wide range of losses and establish general differentiability properties of the network. From this, we derive new insights about the convergence of the generated distribution, advancing our understanding of GANs’ training dynamics. We empirically corroborate these results via an analysis toolkit based on our framework, unveiling intuitions that are consistent with GAN practice.

When modeling dynamical systems from real-world data samples, the distribution of data often changes according to the environment in which they are captured, and the dynamics of the system itself vary from one environment to another. Generalizing across environments thus challenges the conventional frameworks. The classical settings suggest either considering data as i.i.d and learning a single model to cover all situations or learning environment-specific models. Both are sub-optimal: the former disregards the discrepancies between environments leading to biased solutions, while the latter does not exploit their potential commonalities and is prone to scarcity problems. We propose LEADS, a novel framework that leverages the commonalities and discrepancies among known environments to improve model generalization. This is achieved with a tailored training formulation aiming at capturing common dynamics within a shared model while additional terms capture environment-specific dynamics. We ground our approach in theory, exhibiting a decrease in sample complexity w.r.t classical alternatives. We show how theory and practice coincides on the simplified case of linear dynamics. Moreover, we instantiate this framework for neural networks and evaluate it experimentally on representative families of nonlinear dynamics. We show that this new setting can exploit knowledge extracted from environment-dependent data and improves generalization for both known and novel environments.

We consider the problem of automatically learning the dynamics of physical processes evolving in space and time from incomplete observations. This is a central problem in many fields that remains complicated for large observation spaces and complex dynamics. We propose a data-driven framework, where the system's dynamics are modeled by an unknown time-varying differential equation and the evolution term for the state is estimated from the partially observed data only, using a deep convolutional neural network. Our method yields improvements w.r.t. state-of-the-art recurrent deep network models for the forecast of observations corresponding to complex fluid dynamics. We analyze the latent state representations learned by this model and propose two settings that help interpret the learned states. The model is evaluated on the incompressible Navier Stokes equations.

This paper tackles the modelling of large, complex and multivariate time series panels in a probabilistic setting. To this extent, we present a novel approach reconciling classical state space models with deep learning methods. By augmenting state space models with normalizing flows, we mitigate imprecisions stemming from idealized assumptions in state space models. The resulting model is highly flexible while still retaining many of the attractive properties of state space models, e.g., uncertainty and observation errors are properly accounted for, inference is tractable, sampling is efficient, good generalization performance is observed, even in low data regimes. We demonstrate competitiveness against state-of-the-art deep learning methods on the tasks of forecasting real world data and handling varying levels of missing data.

This work addresses efficient inference and learning in switching Gaussian linear dynamical systems using a Rao-Blackwellised particle filter and a corresponding Monte Carlo objective. To improve the forecasting capabilities, we extend this classical model by conditionally linear state-to-switch dynamics, while leaving the partial tractability of the conditional Gaussian linear part intact. Furthermore, we use an auxiliary variable approach with a decoder-type neural network that allows for more complex non-linear emission models and multivariate observations. We propose a Monte Carlo objective that leverages the conditional linearity by computing the corresponding conditional expectations in closed-form and a suitable proposal distribution that is factorised similarly to the optimal proposal distribution. We evaluate our approach on several popular time series forecasting datasets as well as image streams of simulated physical systems. Our results show improved forecasting performance compared to other deep state-space model approaches.