arXiv subjects

Paris Perdikaris

Publications and source records attributed to Paris Perdikaris.

At least 37 records · Page 2Linked to original sources

arXiv2025

CViT: Continuous Vision Transformer for Operator Learning

Operator learning, which aims to approximate maps between infinite-dimensional function spaces, is an important area in scientific machine learning with applications across various physical domains. Here we introduce the Continuous Vision Transformer (CViT), a novel neural operator architecture that leverages advances in computer vision to address challenges in learning complex physical systems. CViT combines a vision transformer encoder, a novel grid-based coordinate embedding, and a query-wise cross-attention mechanism to effectively capture multi-scale dependencies. This design allows for flexible output representations and consistent evaluation at arbitrary resolutions. We demonstrate CViT's effectiveness across a diverse range of partial differential equation (PDE) systems, including fluid dynamics, climate modeling, and reaction-diffusion processes. Our comprehensive experiments show that CViT achieves state-of-the-art performance on multiple benchmarks, often surpassing larger foundation models, even without extensive pretraining and roll-out fine-tuning. Taken together, CViT exhibits robust handling of discontinuous solutions, multi-scale features, and intricate spatio-temporal dynamics. Our contributions can be viewed as a significant step towards adapting advanced computer vision architectures for building more flexible and accurate machine learning models in the physical sciences.

cs.LG↗

arXiv2024

A Foundation Model for the Earth System

Reliable forecasts of the Earth system are crucial for human progress and safety from natural disasters. Artificial intelligence offers substantial potential to improve prediction accuracy and computational efficiency in this field, however this remains underexplored in many domains. Here we introduce Aurora, a large-scale foundation model for the Earth system trained on over a million hours of diverse data. Aurora outperforms operational forecasts for air quality, ocean waves, tropical cyclone tracks, and high-resolution weather forecasting at orders of magnitude smaller computational expense than dedicated existing systems. With the ability to fine-tune Aurora to diverse application domains at only modest computational cost, Aurora represents significant progress in making actionable Earth system predictions accessible to anyone.

physics.ao-ph↗

arXiv2024

On conditional diffusion models for PDE simulations

Modelling partial differential equations (PDEs) is of crucial importance in science and engineering, and it includes tasks ranging from forecasting to inverse problems, such as data assimilation. However, most previous numerical and machine learning approaches that target forecasting cannot be applied out-of-the-box for data assimilation. Recently, diffusion models have emerged as a powerful tool for conditional generation, being able to flexibly incorporate observations without retraining. In this work, we perform a comparative study of score-based diffusion models for forecasting and assimilation of sparse observations. In particular, we focus on diffusion models that are either trained in a conditional manner, or conditioned after unconditional training. We address the shortcomings of existing models by proposing 1) an autoregressive sampling approach that significantly improves performance in forecasting, 2) a new training strategy for conditional score-based models that achieves stable performance over a range of history lengths, and 3) a hybrid model which employs flexible pre-training conditioning on initial conditions and flexible post-training conditioning to handle data assimilation. We empirically show that these modifications are crucial for successfully tackling the combination of forecasting and data assimilation, a task commonly encountered in real-world scenarios.

cs.LG↗

arXiv2024

Score Neural Operator: A Generative Model for Learning and Generalizing Across Multiple Probability Distributions

Most existing generative models are limited to learning a single probability distribution from the training data and cannot generalize to novel distributions for unseen data. An architecture that can generate samples from both trained datasets and unseen probability distributions would mark a significant breakthrough. Recently, score-based generative models have gained considerable attention for their comprehensive mode coverage and high-quality image synthesis, as they effectively learn an operator that maps a probability distribution to its corresponding score function. In this work, we introduce the $\emph{Score Neural Operator}$, which learns the mapping from multiple probability distributions to their score functions within a unified framework. We employ latent space techniques to facilitate the training of score matching, which tends to over-fit in the original image pixel space, thereby enhancing sample generation quality. Our trained Score Neural Operator demonstrates the ability to predict score functions of probability measures beyond the training space and exhibits strong generalization performance in both 2-dimensional Gaussian Mixture Models and 1024-dimensional MNIST double-digit datasets. Importantly, our approach offers significant potential for few-shot learning applications, where a single image from a new distribution can be leveraged to generate multiple distinct images from that distribution.

cs.LG↗

arXiv2024

Disk2Planet: A Robust and Automated Machine Learning Tool for Parameter Inference in Disk-Planet Systems

We introduce Disk2Planet, a machine learning-based tool to infer key parameters in disk-planet systems from observed protoplanetary disk structures. Disk2Planet takes as input the disk structures in the form of two-dimensional density and velocity maps, and outputs disk and planet properties, that is, the Shakura--Sunyaev viscosity, the disk aspect ratio, the planet--star mass ratio, and the planet's radius and azimuth. We integrate the Covariance Matrix Adaptation Evolution Strategy (CMA--ES), an evolutionary algorithm tailored for complex optimization problems, and the Protoplanetary Disk Operator Network (PPDONet), a neural network designed to predict solutions of disk--planet interactions. Our tool is fully automated and can retrieve parameters in one system in three minutes on an Nvidia A100 graphics processing unit. We empirically demonstrate that our tool achieves percent-level or higher accuracy, and is able to handle missing data and unknown levels of noise.

astro-ph.EP↗

arXiv2024

Micrometer: Micromechanics Transformer for Predicting Mechanical Responses of Heterogeneous Materials

Heterogeneous materials, crucial in various engineering applications, exhibit complex multiscale behavior, which challenges the effectiveness of traditional computational methods. In this work, we introduce the Micromechanics Transformer ({\em Micrometer}), an artificial intelligence (AI) framework for predicting the mechanical response of heterogeneous materials, bridging the gap between advanced data-driven methods and complex solid mechanics problems. Trained on a large-scale high-resolution dataset of 2D fiber-reinforced composites, Micrometer can achieve state-of-the-art performance in predicting microscale strain fields across a wide range of microstructures, material properties under any loading conditions and We demonstrate the accuracy and computational efficiency of Micrometer through applications in computational homogenization and multiscale modeling, where Micrometer achieves 1\% error in predicting macroscale stress fields while reducing computational time by up to two orders of magnitude compared to conventional numerical solvers. We further showcase the adaptability of the proposed model through transfer learning experiments on new materials with limited data, highlighting its potential to tackle diverse scenarios in mechanical analysis of solid materials. Our work represents a significant step towards AI-driven innovation in computational solid mechanics, addressing the limitations of traditional numerical methods and paving the way for more efficient simulations of heterogeneous materials across various industrial applications.

cs.CE↗

arXiv2024

Physics-Informed Neural Networks and Extensions

In this paper, we review the new method Physics-Informed Neural Networks (PINNs) that has become the main pillar in scientific machine learning, we present recent practical extensions, and provide a specific example in data-driven discovery of governing differential equations.

cs.LG↗

arXiv2024

Composite Bayesian Optimization In Function Spaces Using NEON -- Neural Epistemic Operator Networks

Operator learning is a rising field of scientific computing where inputs or outputs of a machine learning model are functions defined in infinite-dimensional spaces. In this paper, we introduce NEON (Neural Epistemic Operator Networks), an architecture for generating predictions with uncertainty using a single operator network backbone, which presents orders of magnitude less trainable parameters than deep ensembles of comparable performance. We showcase the utility of this method for sequential decision-making by examining the problem of composite Bayesian Optimization (BO), where we aim to optimize a function $f=g\circ h$, where $h:X\to C(\mathcal{Y},\mathbb{R}^{d_s})$ is an unknown map which outputs elements of a function space, and $g: C(\mathcal{Y},\mathbb{R}^{d_s})\to \mathbb{R}$ is a known and cheap-to-compute functional. By comparing our approach to other state-of-the-art methods on toy and real world scenarios, we demonstrate that NEON achieves state-of-the-art performance while requiring orders of magnitude less trainable parameters.

cs.LG↗

arXiv2024

Ensemble learning for Physics Informed Neural Networks: a Gradient Boosting approach

While the popularity of physics-informed neural networks (PINNs) is steadily rising, to this date, PINNs have not been successful in simulating multi-scale and singular perturbation problems. In this work, we present a new training paradigm referred to as "gradient boosting" (GB), which significantly enhances the performance of physics informed neural networks (PINNs). Rather than learning the solution of a given PDE using a single neural network directly, our algorithm employs a sequence of neural networks to achieve a superior outcome. This approach allows us to solve problems presenting great challenges for traditional PINNs. Our numerical experiments demonstrate the effectiveness of our algorithm through various benchmarks, including comparisons with finite element methods and PINNs. Furthermore, this work also unlocks the door to employing ensemble learning techniques in PINNs, providing opportunities for further improvement in solving PDEs.

cs.LG↗

arXiv2024

PirateNets: Physics-informed Deep Learning with Residual Adaptive Networks

While physics-informed neural networks (PINNs) have become a popular deep learning framework for tackling forward and inverse problems governed by partial differential equations (PDEs), their performance is known to degrade when larger and deeper neural network architectures are employed. Our study identifies that the root of this counter-intuitive behavior lies in the use of multi-layer perceptron (MLP) architectures with non-suitable initialization schemes, which result in poor trainablity for the network derivatives, and ultimately lead to an unstable minimization of the PDE residual loss. To address this, we introduce Physics-informed Residual Adaptive Networks (PirateNets), a novel architecture that is designed to facilitate stable and efficient training of deep PINN models. PirateNets leverage a novel adaptive residual connection, which allows the networks to be initialized as shallow networks that progressively deepen during training. We also show that the proposed initialization scheme allows us to encode appropriate inductive biases corresponding to a given PDE system into the network architecture. We provide comprehensive empirical evidence showing that PirateNets are easier to optimize and can gain accuracy from considerably increased depth, ultimately achieving state-of-the-art results across various benchmarks. All code and data accompanying this manuscript will be made publicly available at \url{https://github.com/PredictiveIntelligenceLab/jaxpi}.

cs.LG↗

arXiv2023

PDE-Refiner: Achieving Accurate Long Rollouts with Neural PDE Solvers

Time-dependent partial differential equations (PDEs) are ubiquitous in science and engineering. Recently, mostly due to the high computational cost of traditional solution techniques, deep neural network based surrogates have gained increased interest. The practical utility of such neural PDE solvers relies on their ability to provide accurate, stable predictions over long time horizons, which is a notoriously hard problem. In this work, we present a large-scale analysis of common temporal rollout strategies, identifying the neglect of non-dominant spatial frequency information, often associated with high frequencies in PDE solutions, as the primary pitfall limiting stable, accurate rollout performance. Based on these insights, we draw inspiration from recent advances in diffusion models to introduce PDE-Refiner; a novel model class that enables more accurate modeling of all frequency components via a multistep refinement process. We validate PDE-Refiner on challenging benchmarks of complex fluid dynamics, demonstrating stable and accurate rollouts that consistently outperform state-of-the-art models, including neural, numerical, and hybrid neural-numerical architectures. We further demonstrate that PDE-Refiner greatly enhances data efficiency, since the denoising objective implicitly induces a novel form of spectral data augmentation. Finally, PDE-Refiner's connection to diffusion models enables an accurate and efficient assessment of the model's predictive uncertainty, allowing us to estimate when the surrogate becomes inaccurate.

cs.LG↗

arXiv2023

Scalable Bayesian optimization with high-dimensional outputs using randomized prior networks

Several fundamental problems in science and engineering consist of global optimization tasks involving unknown high-dimensional (black-box) functions that map a set of controllable variables to the outcomes of an expensive experiment. Bayesian Optimization (BO) techniques are known to be effective in tackling global optimization problems using a relatively small number objective function evaluations, but their performance suffers when dealing with high-dimensional outputs. To overcome the major challenge of dimensionality, here we propose a deep learning framework for BO and sequential decision making based on bootstrapped ensembles of neural architectures with randomized priors. Using appropriate architecture choices, we show that the proposed framework can approximate functional relationships between design variables and quantities of interest, even in cases where the latter take values in high-dimensional vector spaces or even infinite-dimensional function spaces. In the context of BO, we augmented the proposed probabilistic surrogates with re-parameterized Monte Carlo approximations of multiple-point (parallel) acquisition functions, as well as methodological extensions for accommodating black-box constraints and multi-fidelity information sources. We test the proposed framework against state-of-the-art methods for BO and demonstrate superior performance across several challenging tasks with high-dimensional outputs, including a constrained multi-fidelity optimization task involving shape optimization of rotor blades in turbo-machinery.

cs.LG↗

arXiv2023

Learning Only On Boundaries: a Physics-Informed Neural operator for Solving Parametric Partial Differential Equations in Complex Geometries

Recently deep learning surrogates and neural operators have shown promise in solving partial differential equations (PDEs). However, they often require a large amount of training data and are limited to bounded domains. In this work, we present a novel physics-informed neural operator method to solve parametrized boundary value problems without labeled data. By reformulating the PDEs into boundary integral equations (BIEs), we can train the operator network solely on the boundary of the domain. This approach reduces the number of required sample points from $O(N^d)$ to $O(N^{d-1})$, where $d$ is the domain's dimension, leading to a significant acceleration of the training process. Additionally, our method can handle unbounded problems, which are unattainable for existing physics-informed neural networks (PINNs) and neural operators. Our numerical experiments show the effectiveness of parametrized complex geometries and unbounded problems.

cs.LG↗

arXiv2023

An Expert's Guide to Training Physics-informed Neural Networks

Physics-informed neural networks (PINNs) have been popularized as a deep learning framework that can seamlessly synthesize observational data and partial differential equation (PDE) constraints. Their practical effectiveness however can be hampered by training pathologies, but also oftentimes by poor choices made by users who lack deep learning expertise. In this paper we present a series of best practices that can significantly improve the training efficiency and overall accuracy of PINNs. We also put forth a series of challenging benchmark problems that highlight some of the most prominent difficulties in training PINNs, and present comprehensive and fully reproducible ablation studies that demonstrate how different architecture choices and training strategies affect the test accuracy of the resulting models. We show that the methods and guiding principles put forth in this study lead to state-of-the-art results and provide strong baselines that future studies should use for comparison purposes. To this end, we also release a highly optimized library in JAX that can be used to reproduce all results reported in this paper, enable future research studies, as well as facilitate easy adaptation to new use-case scenarios.

cs.LG↗

arXiv2023

Mitigating Propagation Failures in Physics-informed Neural Networks using Retain-Resample-Release (R3) Sampling

Despite the success of physics-informed neural networks (PINNs) in approximating partial differential equations (PDEs), PINNs can sometimes fail to converge to the correct solution in problems involving complicated PDEs. This is reflected in several recent studies on characterizing the "failure modes" of PINNs, although a thorough understanding of the connection between PINN failure modes and sampling strategies is missing. In this paper, we provide a novel perspective of failure modes of PINNs by hypothesizing that training PINNs relies on successful "propagation" of solution from initial and/or boundary condition points to interior points. We show that PINNs with poor sampling strategies can get stuck at trivial solutions if there are propagation failures, characterized by highly imbalanced PDE residual fields. To mitigate propagation failures, we propose a novel Retain-Resample-Release sampling (R3) algorithm that can incrementally accumulate collocation points in regions of high PDE residuals with little to no computational overhead. We provide an extension of R3 sampling to respect the principle of causality while solving time-dependent PDEs. We theoretically analyze the behavior of R3 sampling and empirically demonstrate its efficacy and efficiency in comparison with baselines on a variety of PDE problems.

cs.LG↗

arXiv2023

PPDONet: Deep Operator Networks for Fast Prediction of Steady-State Solutions in Disk-Planet Systems

We develop a tool, which we name Protoplanetary Disk Operator Network (PPDONet), that can predict the solution of disk-planet interactions in protoplanetary disks in real-time. We base our tool on Deep Operator Networks (DeepONets), a class of neural networks capable of learning non-linear operators to represent deterministic and stochastic differential equations. With PPDONet we map three scalar parameters in a disk-planet system -- the Shakura \& Sunyaev viscosity $α$, the disk aspect ratio $h_\mathrm{0}$, and the planet-star mass ratio $q$ -- to steady-state solutions of the disk surface density, radial velocity, and azimuthal velocity. We demonstrate the accuracy of the PPDONet solutions using a comprehensive set of tests. Our tool is able to predict the outcome of disk-planet interaction for one system in less than a second on a laptop. A public implementation of PPDONet is available at \url{https://github.com/smao-astro/PPDONet}.

astro-ph.EP↗

arXiv2023

Gaussian Process Port-Hamiltonian Systems: Bayesian Learning with Physics Prior

Data-driven approaches achieve remarkable results for the modeling of complex dynamics based on collected data. However, these models often neglect basic physical principles which determine the behavior of any real-world system. This omission is unfavorable in two ways: The models are not as data-efficient as they could be by incorporating physical prior knowledge, and the model itself might not be physically correct. We propose Gaussian Process Port-Hamiltonian systems (GP-PHS) as a physics-informed Bayesian learning approach with uncertainty quantification. The Bayesian nature of GP-PHS uses collected data to form a distribution over all possible Hamiltonians instead of a single point estimate. Due to the underlying physics model, a GP-PHS generates passive systems with respect to designated inputs and outputs. Further, the proposed approach preserves the compositional nature of Port-Hamiltonian systems.

eess.SY↗

arXiv2023

Semi-supervised Invertible Neural Operators for Bayesian Inverse Problems

Neural Operators offer a powerful, data-driven tool for solving parametric PDEs as they can represent maps between infinite-dimensional function spaces. In this work, we employ physics-informed Neural Operators in the context of high-dimensional, Bayesian inverse problems. Traditional solution strategies necessitate an enormous, and frequently infeasible, number of forward model solves, as well as the computation of parametric derivatives. In order to enable efficient solutions, we extend Deep Operator Networks (DeepONets) by employing a RealNVP architecture which yields an invertible and differentiable map between the parametric input and the branch-net output. This allows us to construct accurate approximations of the full posterior, irrespective of the number of observations and the magnitude of the observation noise, without any need for additional forward solves nor for cumbersome, iterative sampling procedures. We demonstrate the efficacy and accuracy of the proposed methodology in the context of inverse problems for three benchmarks: an anti-derivative equation, reaction-diffusion dynamics and flow through porous media.

stat.ML↗