Jean Kossaifi

Kamyar Azizzadenesheli, Nikola Kovachki, Zongyi Li et al.

Scientific discovery and engineering design are currently limited by the time and cost of physical experiments, selected mostly through trial-and-error and intuition that require deep domain expertise. Numerical simulations present an alternative to physical experiments but are usually infeasible for complex real-world domains due to the computational requirements of existing numerical methods. Artificial intelligence (AI) presents a potential paradigm shift by developing fast data-driven surrogate models. In particular, an AI framework, known as Neural Operators, presents a principled framework for learning mappings between functions defined on continuous domains, e.g., spatiotemporal processes and partial differential equations (PDE). They can extrapolate and predict solutions at new locations unseen during training, i.e., perform zero-shot super-resolution. Neural Operators can augment or even replace existing simulators in many applications, such as computational fluid dynamics, weather forecasting, and material modeling, while being 4-5 orders of magnitude faster. Further, Neural Operators can be integrated with physics and other domain constraints enforced at finer resolutions to obtain high-fidelity solutions and good generalization. Since Neural Operators are differentiable, they can directly optimize parameters for inverse design and other inverse problems. We believe that Neural Operators present a transformative approach to simulation and design, enabling rapid research and development.

Jae Hyun Lim, Nikola B. Kovachki, Ricardo Baptista et al.

Diffusion models have recently emerged as a powerful framework for generative modeling. They consist of a forward process that perturbs input data with Gaussian white noise and a reverse process that learns a score function to generate samples by denoising. Despite their tremendous success, they are mostly formulated on finite-dimensional spaces, e.g., Euclidean, limiting their applications to many domains where the data has a functional form, such as in scientific computing and 3D geometric data analysis. This work introduces a mathematically rigorous framework called Denoising Diffusion Operators (DDOs) for training diffusion models in function space. In DDOs, the forward process perturbs input functions gradually using a Gaussian process. The generative process is formulated by a function-valued annealed Langevin dynamic. Our approach requires an appropriate notion of the score for the perturbed data distribution, which we obtain by generalizing denoising score matching to function spaces that can be infinite-dimensional. We show that the corresponding discretized algorithm generates accurate samples at a fixed cost independent of the data resolution. We theoretically and numerically verify the applicability of our approach on a set of function-valued problems, including generating solutions to the Navier-Stokes equation viewed as the push-forward distribution of forcings from a Gaussian Random Field (GRF), as well as volcano InSAR and MNIST-SDF.

Robert Joseph George, Jiawei Zhao, Jean Kossaifi et al.

Fourier Neural Operators (FNO) offer a principled approach to solving challenging partial differential equations (PDE) such as turbulent flows. At the core of FNO is a spectral layer that leverages a discretization-convergent representation in the Fourier domain, and learns weights over a fixed set of frequencies. However, training FNO presents two significant challenges, particularly in large-scale, high-resolution applications: (i) Computing Fourier transform on high-resolution inputs is computationally intensive but necessary since fine-scale details are needed for solving many PDEs, such as fluid flows, (ii) selecting the relevant set of frequencies in the spectral layers is challenging, and too many modes can lead to overfitting, while too few can lead to underfitting. To address these issues, we introduce the Incremental Fourier Neural Operator (iFNO), which progressively increases both the number of frequency modes used by the model as well as the resolution of the training data. We empirically show that iFNO reduces total training time while maintaining or improving generalization performance across various datasets. Our method demonstrates a 10% lower testing error, using 20% fewer frequency modes compared to the existing Fourier Neural Operator, while also achieving a 30% faster training.

Sara Kangaslahti, Danny Ebanks, Jean Kossaifi et al.

This paper proposes a topic modeling method that scales linearly to billions of documents. We make three core contributions: i) we present a topic modeling method, Tensor Latent Dirichlet Allocation (TLDA), that has identifiable and recoverable parameter guarantees and sample complexity guarantees for large data; ii) we show that this method is computationally and memory efficient (achieving speeds over 3-4x those of prior parallelized Latent Dirichlet Allocation (LDA) methods), and that it scales linearly to text datasets with over a billion documents; iii) we provide an open-source, GPU-based implementation, of this method. This scaling enables previously prohibitive analyses, and we perform two real-world, large-scale new studies of interest to political scientists: we provide the first thorough analysis of the evolution of the #MeToo movement through the lens of over two years of Twitter conversation and a detailed study of social media conversations about election fraud in the 2020 presidential election. Thus this method provides social scientists with the ability to study very large corpora at scale and to answer important theoretically-relevant questions about salient issues in near real-time.

Jean Kossaifi, Nikola Kovachki, Kamyar Azizzadenesheli et al.

Memory complexity and data scarcity have so far prohibited learning solution operators of partial differential equations (PDEs) at high resolutions. We address these limitations by introducing a new data efficient and highly parallelizable operator learning approach with reduced memory requirement and better generalization, called multi-grid tensorized neural operator (MG-TFNO). MG-TFNO scales to large resolutions by leveraging local and global structures of full-scale, real-world phenomena, through a decomposition of both the input domain and the operator's parameter space. Our contributions are threefold: i) we enable parallelization over input samples with a novel multi-grid-based domain decomposition, ii) we represent the parameters of the model in a high-order latent subspace of the Fourier domain, through a global tensor factorization, resulting in an extreme reduction in the number of parameters and improved generalization, and iii) we propose architectural improvements to the backbone FNO. Our approach can be used in any operator learning setting. We demonstrate superior performance on the turbulent Navier-Stokes equations where we achieve less than half the error with over 150x compression. The tensorization combined with the domain decomposition, yields over 150x reduction in the number of parameters and 7x reduction in the domain size without losses in accuracy, while slightly enabling parallelism.

Renbo Tu, Colin White, Jean Kossaifi et al.

Neural operators, such as Fourier Neural Operators (FNO), form a principled approach for learning solution operators for PDEs and other mappings between function spaces. However, many real-world problems require high-resolution training data, and the training time and limited GPU memory pose big barriers. One solution is to train neural operators in mixed precision to reduce the memory requirement and increase training speed. However, existing mixed-precision training techniques are designed for standard neural networks, and we find that their direct application to FNO leads to numerical overflow and poor memory efficiency. Further, at first glance, it may appear that mixed precision in FNO will lead to drastic accuracy degradation since reducing the precision of the Fourier transform yields poor results in classical numerical solvers. We show that this is not the case; in fact, we prove that reducing the precision in FNO still guarantees a good approximation bound, when done in a targeted manner. Specifically, we build on the intuition that neural operator learning inherently induces an approximation error, arising from discretizing the infinite-dimensional ground-truth input function, implying that training in full precision is not needed. We formalize this intuition by rigorously characterizing the approximation and precision errors of FNO and bounding these errors for general input functions. We prove that the precision error is asymptotically comparable to the approximation error. Based on this, we design a simple method to optimize the memory-intensive half-precision tensor contractions by greedily finding the optimal contraction order. Through extensive experiments on different state-of-the-art neural operators, datasets, and GPUs, we demonstrate that our approach reduces GPU memory usage by up to 50% and improves throughput by 58% with little or no reduction in accuracy.

Jiaqi Gu, Ben Keller, Jean Kossaifi et al.

Transformers have attained superior performance in natural language processing and computer vision. Their self-attention and feedforward layers are overparameterized, limiting inference speed and energy efficiency. Tensor decomposition is a promising technique to reduce parameter redundancy by leveraging tensor algebraic properties to express the parameters in a factorized form. Prior efforts used manual or heuristic factorization settings without hardware-aware customization, resulting in poor hardware efficiencies and large performance degradation. In this work, we propose a hardware-aware tensor decomposition framework, dubbed HEAT, that enables efficient exploration of the exponential space of possible decompositions and automates the choice of tensorization shape and decomposition rank with hardware-aware co-optimization. We jointly investigate tensor contraction path optimizations and a fused Einsum mapping strategy to bridge the gap between theoretical benefits and real hardware efficiency improvement. Our two-stage knowledge distillation flow resolves the trainability bottleneck and thus significantly boosts the final accuracy of factorized Transformers. Overall, we experimentally show that our hardware-aware factorized BERT variants reduce the energy-delay product by 5.7x with less than 1.1% accuracy loss and achieve a better efficiency-accuracy Pareto frontier than hand-tuned and heuristic baselines.

Neil Ashton, Adam Clark, Liam Heidt et al.

This paper describes the first-ever open-source high-fidelity CFD dataset of a high-lift aircraft for the purpose of AI surrogate model development. The dataset is composed of 1800 samples, arising from 180 geometry variants and 10 angles of attack for the high-lift NASA Common Research Model (CRM) geometry, used within the AIAA High-Lift Prediction Workshop series. One of the novelties of this dataset is the use of a GPU-accelerated high-fidelity explicit, wall-modeled LES approach for each simulation, using solution-adapted grids between 300M and 500M cells. This ensures the greatest possible accuracy given known challenges in steady-state RANS approaches for these portions of the flight envelope. The entire dataset (geometries, time-averaged volume and surface variables and integral forces) are available, free of charge with a permissive open-source license (CC-BY-4.0). By making this data publicly available, we aim to accelerate the research and development of AI surrogate modeling within the aerospace industry.

Freya Shah, Taylor L. Patti, Julius Berner et al.

Fourier Neural Operators (FNOs) excel on tasks using functional data, such as those originating from partial differential equations. Such characteristics render them an effective approach for simulating the time evolution of quantum wavefunctions, which is a computationally challenging, yet coveted task for studying quantum systems. In this manuscript, we use FNOs to model the evolution of quantum spin systems, so chosen due to their representative quantum dynamics. We explore two distinct FNO architectures, examining their performance for learning and predicting time evolution on both random and low-energy input states. We find that standard neural networks in fixed dimensions, such as U-Net, exhibit limited ability to extrapolate beyond the training time interval, whereas FNOs reliably capture the underlying time-evolution operator, generalizing effectively to unseen times. Additionally, we apply FNOs to a compact set of Hamiltonian observables ($\sim\text{poly}(n)$) instead of the entire $2^n$ quantum wavefunction, which greatly reduces the size of our FNO inputs, outputs and model dimensions. Moreover, this Hamiltonian observable-based method demonstrates that FNOs can effectively distill information from high-dimensional spaces into lower-dimensional spaces. Using this approach, we perform numerical experiments on a 20-qubit system and extrapolate Hamiltonian observables to twice the training time with a relative error of $5.8\%$. Relative to numerical time-evolution methods, FNO achieves an inference speedup of approximately $10^{4}\times$ for 20-qubit systems. The extrapolation of Hamiltonian observables to times later than those used in training is of particular interest, as this stands to fundamentally increase the simulatability of quantum systems past both the coherence times of contemporary quantum architectures and the circuit-depths of tractable tensor networks.

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.

Valentin Duruisseaux, Jean Kossaifi, Anima Anandkumar

Partial differential equations (PDEs) govern a wide variety of dynamical processes in science and engineering, yet obtaining their numerical solutions often requires high-resolution discretizations and repeated evaluations of complex operators, leading to substantial computational costs. Neural operators have recently emerged as a powerful framework for learning mappings between function spaces directly from data, enabling efficient surrogate models for PDE systems. Among these architectures, the Fourier Neural Operator (FNO) has become the most influential and widely adopted due to its elegant spectral formulation, which captures global correlations through learnable transformations in Fourier space while remaining invariant to discretization and resolution. Despite their success, the practical use of FNOs is often hindered by an incomplete understanding among practitioners of their theoretical foundations, practical constraints, and implementation details, which can lead to their incorrect or unreliable application. This work presents a comprehensive and practice-oriented guide to FNOs, unifying their mathematical principles with implementation strategies. We provide an intuitive exposition to the concepts of operator theory and signal-processing that underlie the FNO, detail its spectral parameterization and the computational design of all its components, and address common misunderstandings encountered in the literature. The exposition is closely integrated with the NeuralOperator 2.0.0 library, offering modular state-of-the-art implementations that faithfully reflect the theory. By connecting rigorous foundations with practical insight, this guide aims to establish a clear and reliable framework for applying FNOs effectively across diverse scientific and engineering fields.

Jean Kossaifi, Nikola Kovachki, Zongyi Li et al.

We present NeuralOperator, an open-source Python library for operator learning. Neural operators generalize neural networks to maps between function spaces instead of finite-dimensional Euclidean spaces. They can be trained and inferenced on input and output functions given at various discretizations, satisfying a discretization convergence properties. Built on top of PyTorch, NeuralOperator provides all the tools for training and deploying neural operator models, as well as developing new ones, in a high-quality, tested, open-source package. It combines cutting-edge models and customizability with a gentle learning curve and simple user interface for newcomers.

Julius Berner, Miguel Liu-Schiaffini, Jean Kossaifi et al.

A wide range of scientific problems, such as those described by continuous-time dynamical systems and partial differential equations (PDEs), are naturally formulated on function spaces. While function spaces are typically infinite-dimensional, deep learning has predominantly advanced through applications in computer vision and natural language processing that focus on mappings between finite-dimensional spaces. Such fundamental disparities in the nature of the data have limited neural networks from achieving a comparable level of success in scientific applications as seen in other fields. Neural operators are a principled way to generalize neural networks to mappings between function spaces, offering a pathway to replicate deep learning's transformative impact on scientific problems. For instance, neural operators can learn solution operators for entire classes of PDEs, e.g., physical systems with different boundary conditions, coefficient functions, and geometries. A key factor in deep learning's success has been the careful engineering of neural architectures through extensive empirical testing. Translating these neural architectures into neural operators allows operator learning to enjoy these same empirical optimizations. However, prior neural operator architectures have often been introduced as standalone models, not directly derived as extensions of existing neural network architectures. In this paper, we identify and distill the key principles for constructing practical implementations of mappings between infinite-dimensional function spaces. Using these principles, we propose a recipe for converting several popular neural architectures into neural operators with minimal modifications. This paper aims to guide practitioners through this process and details the steps to make neural operators work in practice. Our code can be found at https://github.com/neuraloperator/NNs-to-NOs

Minkai Xu, Jiaqi Han, Aaron Lou et al.

Modeling the complex three-dimensional (3D) dynamics of relational systems is an important problem in the natural sciences, with applications ranging from molecular simulations to particle mechanics. Machine learning methods have achieved good success by learning graph neural networks to model spatial interactions. However, these approaches do not faithfully capture temporal correlations since they only model next-step predictions. In this work, we propose Equivariant Graph Neural Operator (EGNO), a novel and principled method that directly models dynamics as trajectories instead of just next-step prediction. Different from existing methods, EGNO explicitly learns the temporal evolution of 3D dynamics where we formulate the dynamics as a function over time and learn neural operators to approximate it. To capture the temporal correlations while keeping the intrinsic SE(3)-equivariance, we develop equivariant temporal convolutions parameterized in the Fourier space and build EGNO by stacking the Fourier layers over equivariant networks. EGNO is the first operator learning framework that is capable of modeling solution dynamics functions over time while retaining 3D equivariance. Comprehensive experiments in multiple domains, including particle simulations, human motion capture, and molecular dynamics, demonstrate the significantly superior performance of EGNO against existing methods, thanks to the equivariant temporal modeling. Our code is available at https://github.com/MinkaiXu/egno.

Haotao Wang, Chaowei Xiao, Jean Kossaifi et al.

Data augmentation is a simple yet effective way to improve the robustness of deep neural networks (DNNs). Diversity and hardness are two complementary dimensions of data augmentation to achieve robustness. For example, AugMix explores random compositions of a diverse set of augmentations to enhance broader coverage, while adversarial training generates adversarially hard samples to spot the weakness. Motivated by this, we propose a data augmentation framework, termed AugMax, to unify the two aspects of diversity and hardness. AugMax first randomly samples multiple augmentation operators and then learns an adversarial mixture of the selected operators. Being a stronger form of data augmentation, AugMax leads to a significantly augmented input distribution which makes model training more challenging. To solve this problem, we further design a disentangled normalization module, termed DuBIN (Dual-Batch-and-Instance Normalization), that disentangles the instance-wise feature heterogeneity arising from AugMax. Experiments show that AugMax-DuBIN leads to significantly improved out-of-distribution robustness, outperforming prior arts by 3.03%, 3.49%, 1.82% and 0.71% on CIFAR10-C, CIFAR100-C, Tiny ImageNet-C and ImageNet-C. Codes and pretrained models are available: https://github.com/VITA-Group/AugMax.

Grigorios G Chrysos, Markos Georgopoulos, Jiankang Deng et al.

Deep neural networks have been the driving force behind the success in classification tasks, e.g., object and audio recognition. Impressive results and generalization have been achieved by a variety of recently proposed architectures, the majority of which are seemingly disconnected. In this work, we cast the study of deep classifiers under a unifying framework. In particular, we express state-of-the-art architectures (e.g., residual and non-local networks) in the form of different degree polynomials of the input. Our framework provides insights on the inductive biases of each model and enables natural extensions building upon their polynomial nature. The efficacy of the proposed models is evaluated on standard image and audio classification benchmarks. The expressivity of the proposed models is highlighted both in terms of increased model performance as well as model compression. Lastly, the extensions allowed by this taxonomy showcase benefits in the presence of limited data and long-tailed data distributions. We expect this taxonomy to provide links between existing domain-specific architectures. The source code is available at \url{https://github.com/grigorisg9gr/polynomials-for-augmenting-NNs}.

Jean Kossaifi, Yannis Panagakis, Anima Anandkumar et al.

Tensors are higher-order extensions of matrices. While matrix methods form the cornerstone of machine learning and data analysis, tensor methods have been gaining increasing traction. However, software support for tensor operations is not on the same footing. In order to bridge this gap, we have developed \emph{TensorLy}, a high-level API for tensor methods and deep tensorized neural networks in Python. TensorLy aims to follow the same standards adopted by the main projects of the Python scientific community, and seamlessly integrates with them. Its BSD license makes it suitable for both academic and commercial applications. TensorLy's backend system allows users to perform computations with NumPy, MXNet, PyTorch, TensorFlow and CuPy. They can be scaled on multiple CPU or GPU machines. In addition, using the deep-learning frameworks as backend allows users to easily design and train deep tensorized neural networks. TensorLy is available at https://github.com/tensorly/tensorly

Chris Choy, Alexey Kamenev, Jean Kossaifi et al.

Computational Fluid Dynamics (CFD) is crucial for automotive design, requiring the analysis of large 3D point clouds to study how vehicle geometry affects pressure fields and drag forces. However, existing deep learning approaches for CFD struggle with the computational complexity of processing high-resolution 3D data. We propose Factorized Implicit Global Convolution (FIGConv), a novel architecture that efficiently solves CFD problems for very large 3D meshes with arbitrary input and output geometries. FIGConv achieves quadratic complexity $O(N^2)$, a significant improvement over existing 3D neural CFD models that require cubic complexity $O(N^3)$. Our approach combines Factorized Implicit Grids to approximate high-resolution domains, efficient global convolutions through 2D reparameterization, and a U-shaped architecture for effective information gathering and integration. We validate our approach on the industry-standard Ahmed body dataset and the large-scale DrivAerNet dataset. In DrivAerNet, our model achieves an $R^2$ value of 0.95 for drag prediction, outperforming the previous state-of-the-art by a significant margin. This represents a 40% improvement in relative mean squared error and a 70% improvement in absolute mean squared error over previous methods.

Boris Bonev, Thorsten Kurth, Ankur Mahesh et al.

FourCastNet 3 advances global weather modeling by implementing a scalable, geometric machine learning (ML) approach to probabilistic ensemble forecasting. The approach is designed to respect spherical geometry and to accurately model the spatially correlated probabilistic nature of the problem, resulting in stable spectra and realistic dynamics across multiple scales. FourCastNet 3 delivers forecasting accuracy that surpasses leading conventional ensemble models and rivals the best diffusion-based methods, while producing forecasts 8 to 60 times faster than these approaches. In contrast to other ML approaches, FourCastNet 3 demonstrates excellent probabilistic calibration and retains realistic spectra, even at extended lead times of up to 60 days. All of these advances are realized using a purely convolutional neural network architecture tailored for spherical geometry. Scalable and efficient large-scale training on 1024 GPUs and more is enabled by a novel training paradigm for combined model- and data-parallelism, inspired by domain decomposition methods in classical numerical models. Additionally, FourCastNet 3 enables rapid inference on a single GPU, producing a 60-day global forecast at 0.25°, 6-hourly resolution in under 4 minutes. Its computational efficiency, medium-range probabilistic skill, spectral fidelity, and rollout stability at subseasonal timescales make it a strong candidate for improving meteorological forecasting and early warning systems through large ensemble predictions.

Sebastian Loeschcke, David Pitt, Robert Joseph George et al.

Scientific problems require resolving multi-scale phenomena across different resolutions and learning solution operators in infinite-dimensional function spaces. Neural operators provide a powerful framework for this, using tensor-parameterized layers to capture complex, multi-dimensional relationships. However, scaling neural operators to high-resolution problems leads to significant computational demands, making the training of industrial-scale models prohibitive. In this work, we introduce \textbf{TensorGRaD}, a novel method that directly addresses the memory challenges associated with optimizing large tensor-structured weights. Our approach, based on a \texit{robust tensor decomposition}, factorizes gradients as the sum of a low-rank tensor and a sparse one to efficiently capture information within optimizer states, including outliers. Additionally, we provide a recipe for mixed precision training of TensorGRaD, achieving further memory savings without sacrificing accuracy. We showcase the effectiveness of TensorGRaD on Fourier Neural Operators, a class of models crucial for solving partial differential equations (PDE). We provide theoretical guarantees for TensorGRaD, demonstrating its fundamental advantage over matrix-based gradient compression methods. We empirically demonstrate large improvements across various PDE tasks, including the challenging turbulent Navier-Stokes case at a Reynolds number of $10^5$. TensorGRaD reduces total memory usage by over $50\%$ while maintaining and sometimes even improving accuracy.

Ryan Y. Lin, Julius Berner, Valentin Duruisseaux et al.

Physics-informed neural operators offer a powerful framework for learning solution operators of partial differential equations (PDEs) by combining data and physics losses. However, these physics losses rely on derivatives. Computing these derivatives remains challenging, with spectral and finite difference methods introducing approximation errors due to finite resolution. Here, we propose the mollified graph neural operator ($m$GNO), the first method to leverage automatic differentiation and compute exact gradients on arbitrary geometries. This enhancement enables efficient training on irregular grids and varying geometries while allowing seamless evaluation of physics losses at randomly sampled points for improved generalization. For a PDE example on regular grids, $m$GNO paired with autograd reduced the L2 relative data error by 20x compared to finite differences, although training was slower. It can also solve PDEs on unstructured point clouds seamlessly, using physics losses only, at resolutions vastly lower than those needed for finite differences to be accurate enough. On these unstructured point clouds, $m$GNO leads to errors that are consistently 2 orders of magnitude lower than machine learning baselines (Meta-PDE, which accelerates PINNs) for comparable runtimes, and also delivers speedups from 1 to 3 orders of magnitude compared to the numerical solver for similar accuracy. $m$GNOs can also be used to solve inverse design and shape optimization problems on complex geometries.

Md Ashiqur Rahman, Robert Joseph George, Mogab Elleithy et al.

Existing neural operator architectures face challenges when solving multiphysics problems with coupled partial differential equations (PDEs) due to complex geometries, interactions between physical variables, and the limited amounts of high-resolution training data. To address these issues, we propose Codomain Attention Neural Operator (CoDA-NO), which tokenizes functions along the codomain or channel space, enabling self-supervised learning or pretraining of multiple PDE systems. Specifically, we extend positional encoding, self-attention, and normalization layers to function spaces. CoDA-NO can learn representations of different PDE systems with a single model. We evaluate CoDA-NO's potential as a backbone for learning multiphysics PDEs over multiple systems by considering few-shot learning settings. On complex downstream tasks with limited data, such as fluid flow simulations, fluid-structure interactions, and Rayleigh-Bénard convection, we found CoDA-NO to outperform existing methods by over 36%.

Zongyi Li, Nikola Borislavov Kovachki, Chris Choy et al.

We propose the geometry-informed neural operator (GINO), a highly efficient approach to learning the solution operator of large-scale partial differential equations with varying geometries. GINO uses a signed distance function and point-cloud representations of the input shape and neural operators based on graph and Fourier architectures to learn the solution operator. The graph neural operator handles irregular grids and transforms them into and from regular latent grids on which Fourier neural operator can be efficiently applied. GINO is discretization-convergent, meaning the trained model can be applied to arbitrary discretization of the continuous domain and it converges to the continuum operator as the discretization is refined. To empirically validate the performance of our method on large-scale simulation, we generate the industry-standard aerodynamics dataset of 3D vehicle geometries with Reynolds numbers as high as five million. For this large-scale 3D fluid simulation, numerical methods are expensive to compute surface pressure. We successfully trained GINO to predict the pressure on car surfaces using only five hundred data points. The cost-accuracy experiments show a $26,000 \times$ speed-up compared to optimized GPU-based computational fluid dynamics (CFD) simulators on computing the drag coefficient. When tested on new combinations of geometries and boundary conditions (inlet velocities), GINO obtains a one-fourth reduction in error rate compared to deep neural network approaches.

Anuj Mahajan, Mikayel Samvelyan, Lei Mao et al.

We present an extended abstract for the previously published work TESSERACT [Mahajan et al., 2021], which proposes a novel solution for Reinforcement Learning (RL) in large, factored action spaces using tensor decompositions. The goal of this abstract is twofold: (1) To garner greater interest amongst the tensor research community for creating methods and analysis for approximate RL, (2) To elucidate the generalised setting of factored action spaces where tensor decompositions can be used. We use cooperative multi-agent reinforcement learning scenario as the exemplary setting where the action space is naturally factored across agents and learning becomes intractable without resorting to approximation on the underlying hypothesis space for candidate solutions.

Adrian Bulat, Jean Kossaifi, Sourav Bhattacharya et al.

We propose defensive tensorization, an adversarial defence technique that leverages a latent high-order factorization of the network. The layers of a network are first expressed as factorized tensor layers. Tensor dropout is then applied in the latent subspace, therefore resulting in dense reconstructed weights, without the sparsity or perturbations typically induced by the randomization.Our approach can be readily integrated with any arbitrary neural architecture and combined with techniques like adversarial training. We empirically demonstrate the effectiveness of our approach on standard image classification benchmarks. We validate the versatility of our approach across domains and low-precision architectures by considering an audio classification task and binary networks. In all cases, we demonstrate improved performance compared to prior works.

Yannis Panagakis, Jean Kossaifi, Grigorios G. Chrysos et al.

Tensors, or multidimensional arrays, are data structures that can naturally represent visual data of multiple dimensions. Inherently able to efficiently capture structured, latent semantic spaces and high-order interactions, tensors have a long history of applications in a wide span of computer vision problems. With the advent of the deep learning paradigm shift in computer vision, tensors have become even more fundamental. Indeed, essential ingredients in modern deep learning architectures, such as convolutions and attention mechanisms, can readily be considered as tensor mappings. In effect, tensor methods are increasingly finding significant applications in deep learning, including the design of memory and compute efficient network architectures, improving robustness to random noise and adversarial attacks, and aiding the theoretical understanding of deep networks. This article provides an in-depth and practical review of tensors and tensor methods in the context of representation learning and deep learning, with a particular focus on visual data analysis and computer vision applications. Concretely, besides fundamental work in tensor-based visual data analysis methods, we focus on recent developments that have brought on a gradual increase of tensor methods, especially in deep learning architectures, and their implications in computer vision applications. To further enable the newcomer to grasp such concepts quickly, we provide companion Python notebooks, covering key aspects of the paper and implementing them, step-by-step with TensorLy.

Anuj Mahajan, Mikayel Samvelyan, Lei Mao et al.

Reinforcement Learning in large action spaces is a challenging problem. Cooperative multi-agent reinforcement learning (MARL) exacerbates matters by imposing various constraints on communication and observability. In this work, we consider the fundamental hurdle affecting both value-based and policy-gradient approaches: an exponential blowup of the action space with the number of agents. For value-based methods, it poses challenges in accurately representing the optimal value function. For policy gradient methods, it makes training the critic difficult and exacerbates the problem of the lagging critic. We show that from a learning theory perspective, both problems can be addressed by accurately representing the associated action-value function with a low-complexity hypothesis class. This requires accurately modelling the agent interactions in a sample efficient way. To this end, we propose a novel tensorised formulation of the Bellman equation. This gives rise to our method Tesseract, which views the Q-function as a tensor whose modes correspond to the action spaces of different agents. Algorithms derived from Tesseract decompose the Q-tensor across agents and utilise low-rank tensor approximations to model agent interactions relevant to the task. We provide PAC analysis for Tesseract-based algorithms and highlight their relevance to the class of rich observation MDPs. Empirical results in different domains confirm Tesseract's gains in sample efficiency predicted by the theory.

Grigorios G Chrysos, Jean Kossaifi, Zhiding Yu et al.

Recent generative adversarial networks (GANs) are able to generate impressive photo-realistic images. However, controllable generation with GANs remains a challenging research problem. Achieving controllable generation requires semantically interpretable and disentangled factors of variation. It is challenging to achieve this goal using simple fixed distributions such as Gaussian distribution. Instead, we propose an unsupervised framework to learn a distribution of latent codes that control the generator through self-training. Self-training provides an iterative feedback in the GAN training, from the discriminator to the generator, and progressively improves the proposal of the latent codes as training proceeds. The latent codes are sampled from a latent variable model that is learned in the feature space of the discriminator. We consider a normalized independent component analysis model and learn its parameters through tensor factorization of the higher-order moments. Our framework exhibits better disentanglement compared to other variants such as the variational autoencoder, and is able to discover semantically meaningful latent codes without any supervision. We demonstrate empirically on both cars and faces datasets that each group of elements in the learned code controls a mode of variation with a semantic meaning, e.g. pose or background change. We also demonstrate with quantitative metrics that our method generates better results compared to other approaches.

Majid Janzamin, Rong Ge, Jean Kossaifi et al.

Spectral methods have been the mainstay in several domains such as machine learning and scientific computing. They involve finding a certain kind of spectral decomposition to obtain basis functions that can capture important structures for the problem at hand. The most common spectral method is the principal component analysis (PCA). It utilizes the top eigenvectors of the data covariance matrix, e.g. to carry out dimensionality reduction. This data pre-processing step is often effective in separating signal from noise. PCA and other spectral techniques applied to matrices have several limitations. By limiting to only pairwise moments, they are effectively making a Gaussian approximation on the underlying data and fail on data with hidden variables which lead to non-Gaussianity. However, in most data sets, there are latent effects that cannot be directly observed, e.g., topics in a document corpus, or underlying causes of a disease. By extending the spectral decomposition methods to higher order moments, we demonstrate the ability to learn a wide range of latent variable models efficiently. Higher-order moments can be represented by tensors, and intuitively, they can encode more information than just pairwise moment matrices. More crucially, tensor decomposition can pick up latent effects that are missed by matrix methods, e.g. uniquely identify non-orthogonal components. Exploiting these aspects turns out to be fruitful for provable unsupervised learning of a wide range of latent variable models. We also outline the computational techniques to design efficient tensor decomposition methods. We introduce Tensorly, which has a simple python interface for expressing tensor operations. It has a flexible back-end system supporting NumPy, PyTorch, TensorFlow and MXNet amongst others, allowing multi-GPU and CPU operations and seamless integration with deep-learning functionalities.

Adrian Bulat, Jean Kossaifi, Georgios Tzimiropoulos et al.

This paper is on highly accurate and highly efficient human pose estimation. Recent works based on Fully Convolutional Networks (FCNs) have demonstrated excellent results for this difficult problem. While residual connections within FCNs have proved to be quintessential for achieving high accuracy, we re-analyze this design choice in the context of improving both the accuracy and the efficiency over the state-of-the-art. In particular, we make the following contributions: (a) We propose gated skip connections with per-channel learnable parameters to control the data flow for each channel within the module within the macro-module. (b) We introduce a hybrid network that combines the HourGlass and U-Net architectures which minimizes the number of identity connections within the network and increases the performance for the same parameter budget. Our model achieves state-of-the-art results on the MPII and LSP datasets. In addition, with a reduction of 3x in model size and complexity, we show no decrease in performance when compared to the original HourGlass network.

Jiahao Su, Wonmin Byeon, Jean Kossaifi et al.

Learning from spatio-temporal data has numerous applications such as human-behavior analysis, object tracking, video compression, and physics simulation.However, existing methods still perform poorly on challenging video tasks such as long-term forecasting. This is because these kinds of challenging tasks require learning long-term spatio-temporal correlations in the video sequence. In this paper, we propose a higher-order convolutional LSTM model that can efficiently learn these correlations, along with a succinct representations of the history. This is accomplished through a novel tensor train module that performs prediction by combining convolutional features across time. To make this feasible in terms of computation and memory requirements, we propose a novel convolutional tensor-train decomposition of the higher-order model. This decomposition reduces the model complexity by jointly approximating a sequence of convolutional kernels asa low-rank tensor-train factorization. As a result, our model outperforms existing approaches, but uses only a fraction of parameters, including the baseline models.Our results achieve state-of-the-art performance in a wide range of applications and datasets, including the multi-steps video prediction on the Moving-MNIST-2and KTH action datasets as well as early activity recognition on the Something-Something V2 dataset.

Triantafyllos Kefalas, Konstantinos Vougioukas, Yannis Panagakis et al.

Speech-driven facial animation involves using a speech signal to generate realistic videos of talking faces. Recent deep learning approaches to facial synthesis rely on extracting low-dimensional representations and concatenating them, followed by a decoding step of the concatenated vector. This accounts for only first-order interactions of the features and ignores higher-order interactions. In this paper we propose a polynomial fusion layer that models the joint representation of the encodings by a higher-order polynomial, with the parameters modelled by a tensor decomposition. We demonstrate the suitability of this approach through experiments on generated videos evaluated on a range of metrics on video quality, audiovisual synchronisation and generation of blinks.

Jean Kossaifi, Antoine Toisoul, Adrian Bulat et al.

Training deep neural networks with spatio-temporal (i.e., 3D) or multidimensional convolutions of higher-order is computationally challenging due to millions of unknown parameters across dozens of layers. To alleviate this, one approach is to apply low-rank tensor decompositions to convolution kernels in order to compress the network and reduce its number of parameters. Alternatively, new convolutional blocks, such as MobileNet, can be directly designed for efficiency. In this paper, we unify these two approaches by proposing a tensor factorization framework for efficient multidimensional (separable) convolutions of higher-order. Interestingly, the proposed framework enables a novel higher-order transduction, allowing to train a network on a given domain (e.g., 2D images or N-dimensional data in general) and using transduction to generalize to higher-order data such as videos (or (N+K)-dimensional data in general), capturing for instance temporal dynamics while preserving the learnt spatial information. We apply the proposed methodology, coined CP-Higher-Order Convolution (HO-CPConv), to spatio-temporal facial emotion analysis. Most existing facial affect models focus on static imagery and discard all temporal information. This is due to the above-mentioned burden of training 3D convolutional nets and the lack of large bodies of video data annotated by experts. We address both issues with our proposed framework. Initial training is first done on static imagery before using transduction to generalize to the temporal domain. We demonstrate superior performance on three challenging large scale affect estimation datasets, AffectNet, SEWA, and AFEW-VA.

Adrian Bulat, Jean Kossaifi, Georgios Tzimiropoulos et al.

This paper is on improving the training of binary neural networks in which both activations and weights are binary. While prior methods for neural network binarization binarize each filter independently, we propose to instead parametrize the weight tensor of each layer using matrix or tensor decomposition. The binarization process is then performed using this latent parametrization, via a quantization function (e.g. sign function) applied to the reconstructed weights. A key feature of our method is that while the reconstruction is binarized, the computation in the latent factorized space is done in the real domain. This has several advantages: (i) the latent factorization enforces a coupling of the filters before binarization, which significantly improves the accuracy of the trained models. (ii) while at training time, the binary weights of each convolutional layer are parametrized using real-valued matrix or tensor decomposition, during inference we simply use the reconstructed (binary) weights. As a result, our method does not sacrifice any advantage of binary networks in terms of model compression and speeding-up inference. As a further contribution, instead of computing the binary weight scaling factors analytically, as in prior work, we propose to learn them discriminatively via back-propagation. Finally, we show that our approach significantly outperforms existing methods when tested on the challenging tasks of (a) human pose estimation (more than 4% improvements) and (b) ImageNet classification (up to 5% performance gains).

Adrian Bulat, Jean Kossaifi, Georgios Tzimiropoulos et al.

The prominence of deep learning, large amount of annotated data and increasingly powerful hardware made it possible to reach remarkable performance for supervised classification tasks, in many cases saturating the training sets. However the resulting models are specialized to a single very specific task and domain. Adapting the learned classification to new domains is a hard problem due to at least three reasons: (1) the new domains and the tasks might be drastically different; (2) there might be very limited amount of annotated data on the new domain and (3) full training of a new model for each new task is prohibitive in terms of computation and memory, due to the sheer number of parameters of deep CNNs. In this paper, we present a method to learn new-domains and tasks incrementally, building on prior knowledge from already learned tasks and without catastrophic forgetting. We do so by jointly parametrizing weights across layers using low-rank Tucker structure. The core is task agnostic while a set of task specific factors are learnt on each new domain. We show that leveraging tensor structure enables better performance than simply using matrix operations. Joint tensor modelling also naturally leverages correlations across different layers. Compared with previous methods which have focused on adapting each layer separately, our approach results in more compact representations for each new task/domain. We apply the proposed method to the 10 datasets of the Visual Decathlon Challenge and show that our method offers on average about 7.5x reduction in number of parameters and competitive performance in terms of both classification accuracy and Decathlon score.

Adrian Bulat, Georgios Tzimiropoulos, Jean Kossaifi et al.

Big neural networks trained on large datasets have advanced the state-of-the-art for a large variety of challenging problems, improving performance by a large margin. However, under low memory and limited computational power constraints, the accuracy on the same problems drops considerable. In this paper, we propose a series of techniques that significantly improve the accuracy of binarized neural networks (i.e networks where both the features and the weights are binary). We evaluate the proposed improvements on two diverse tasks: fine-grained recognition (human pose estimation) and large-scale image recognition (ImageNet classification). Specifically, we introduce a series of novel methodological changes including: (a) more appropriate activation functions, (b) reverse-order initialization, (c) progressive quantization, and (d) network stacking and show that these additions improve existing state-of-the-art network binarization techniques, significantly. Additionally, for the first time, we also investigate the extent to which network binarization and knowledge distillation can be combined. When tested on the challenging MPII dataset, our method shows a performance improvement of more than 4% in absolute terms. Finally, we further validate our findings by applying the proposed techniques for large-scale object recognition on the Imagenet dataset, on which we report a reduction of error rate by 4%.

Jean Kossaifi, Adrian Bulat, Georgios Tzimiropoulos et al.

Recent findings indicate that over-parametrization, while crucial for successfully training deep neural networks, also introduces large amounts of redundancy. Tensor methods have the potential to efficiently parametrize over-complete representations by leveraging this redundancy. In this paper, we propose to fully parametrize Convolutional Neural Networks (CNNs) with a single high-order, low-rank tensor. Previous works on network tensorization have focused on parametrizing individual layers (convolutional or fully connected) only, and perform the tensorization layer-by-layer separately. In contrast, we propose to jointly capture the full structure of a neural network by parametrizing it with a single high-order tensor, the modes of which represent each of the architectural design parameters of the network (e.g. number of convolutional blocks, depth, number of stacks, input features, etc). This parametrization allows to regularize the whole network and drastically reduce the number of parameters. Our model is end-to-end trainable and the low-rank structure imposed on the weight tensor acts as an implicit regularization. We study the case of networks with rich structure, namely Fully Convolutional Networks (FCNs), which we propose to parametrize with a single 8th-order tensor. We show that our approach can achieve superior performance with small compression rates, and attain high compression rates with negligible drop in accuracy for the challenging task of human pose estimation.

Arinbjörn Kolbeinsson, Jean Kossaifi, Yannis Panagakis et al.

CNNs achieve remarkable performance by leveraging deep, over-parametrized architectures, trained on large datasets. However, they have limited generalization ability to data outside the training domain, and a lack of robustness to noise and adversarial attacks. By building better inductive biases, we can improve robustness and also obtain smaller networks that are more memory and computationally efficient. While standard CNNs use matrix computations, we study tensor layers that involve higher-order computations and provide better inductive bias. Specifically, we impose low-rank tensor structures on the weights of tensor regression layers to obtain compact networks, and propose tensor dropout, a randomization in the tensor rank for robustness. We show that our approach outperforms other methods for large-scale image classification on ImageNet and CIFAR-100. We establish a new state-of-the-art accuracy for phenotypic trait prediction on the largest dataset of brain MRI, the UK Biobank brain MRI dataset, where multi-linear structure is paramount. In all cases, we demonstrate superior performance and significantly improved robustness, both to noisy inputs and to adversarial attacks. We rigorously validate the theoretical validity of our approach by establishing the link between our randomized decomposition and non-linear dropout.

Jean Kossaifi, Robert Walecki, Yannis Panagakis et al.

Natural human-computer interaction and audio-visual human behaviour sensing systems, which would achieve robust performance in-the-wild are more needed than ever as digital devices are increasingly becoming an indispensable part of our life. Accurately annotated real-world data are the crux in devising such systems. However, existing databases usually consider controlled settings, low demographic variability, and a single task. In this paper, we introduce the SEWA database of more than 2000 minutes of audio-visual data of 398 people coming from six cultures, 50% female, and uniformly spanning the age range of 18 to 65 years old. Subjects were recorded in two different contexts: while watching adverts and while discussing adverts in a video chat. The database includes rich annotations of the recordings in terms of facial landmarks, facial action units (FAU), various vocalisations, mirroring, and continuously valued valence, arousal, liking, agreement, and prototypic examples of (dis)liking. This database aims to be an extremely valuable resource for researchers in affective computing and automatic human sensing and is expected to push forward the research in human behaviour analysis, including cultural studies. Along with the database, we provide extensive baseline experiments for automatic FAU detection and automatic valence, arousal and (dis)liking intensity estimation.

Grigorios G. Chrysos, Jean Kossaifi, Stefanos Zafeiriou

Conditional generative adversarial networks (cGAN) have led to large improvements in the task of conditional image generation, which lies at the heart of computer vision. The major focus so far has been on performance improvement, while there has been little effort in making cGAN more robust to noise. The regression (of the generator) might lead to arbitrarily large errors in the output, which makes cGAN unreliable for real-world applications. In this work, we introduce a novel conditional GAN model, called RoCGAN, which leverages structure in the target space of the model to address the issue. Our model augments the generator with an unsupervised pathway, which promotes the outputs of the generator to span the target manifold even in the presence of intense noise. We prove that RoCGAN share similar theoretical properties as GAN and experimentally verify that our model outperforms existing state-of-the-art cGAN architectures by a large margin in a variety of domains including images from natural scenes and faces.

Guneet S. Dhillon, Kamyar Azizzadenesheli, Zachary C. Lipton et al.

Neural networks are known to be vulnerable to adversarial examples. Carefully chosen perturbations to real images, while imperceptible to humans, induce misclassification and threaten the reliability of deep learning systems in the wild. To guard against adversarial examples, we take inspiration from game theory and cast the problem as a minimax zero-sum game between the adversary and the model. In general, for such games, the optimal strategy for both players requires a stochastic policy, also known as a mixed strategy. In this light, we propose Stochastic Activation Pruning (SAP), a mixed strategy for adversarial defense. SAP prunes a random subset of activations (preferentially pruning those with smaller magnitude) and scales up the survivors to compensate. We can apply SAP to pretrained networks, including adversarially trained models, without fine-tuning, providing robustness against adversarial examples. Experiments demonstrate that SAP confers robustness against attacks, increasing accuracy and preserving calibration.

Jean Kossaifi, Linh Tran, Yannis Panagakis et al.

Deep generative models learned through adversarial training have become increasingly popular for their ability to generate naturalistic image textures. However, aside from their texture, the visual appearance of objects is significantly influenced by their shape geometry; information which is not taken into account by existing generative models. This paper introduces the Geometry-Aware Generative Adversarial Networks (GAGAN) for incorporating geometric information into the image generation process. Specifically, in GAGAN the generator samples latent variables from the probability space of a statistical shape model. By mapping the output of the generator to a canonical coordinate frame through a differentiable geometric transformation, we enforce the geometry of the objects and add an implicit connection from the prior to the generated object. Experimental results on face generation indicate that the GAGAN can generate realistic images of faces with arbitrary facial attributes such as facial expression, pose, and morphology, that are of better quality than current GAN-based methods. Our method can be used to augment any existing GAN architecture and improve the quality of the images generated.

Jean Kossaifi, Zachary C. Lipton, Arinbjorn Kolbeinsson et al.

Convolutional neural networks typically consist of many convolutional layers followed by one or more fully connected layers. While convolutional layers map between high-order activation tensors, the fully connected layers operate on flattened activation vectors. Despite empirical success, this approach has notable drawbacks. Flattening followed by fully connected layers discards multilinear structure in the activations and requires many parameters. We address these problems by incorporating tensor algebraic operations that preserve multilinear structure at every layer. First, we introduce Tensor Contraction Layers (TCLs) that reduce the dimensionality of their input while preserving their multilinear structure using tensor contraction. Next, we introduce Tensor Regression Layers (TRLs), which express outputs through a low-rank multilinear mapping from a high-order activation tensor to an output tensor of arbitrary order. We learn the contraction and regression factors end-to-end, and produce accurate nets with fewer parameters. Additionally, our layers regularize networks by imposing low-rank constraints on the activations (TCL) and regression weights (TRL). Experiments on ImageNet show that, applied to VGG and ResNet architectures, TCLs and TRLs reduce the number of parameters compared to fully connected layers by more than 65% while maintaining or increasing accuracy. In addition to the space savings, our approach's ability to leverage topological structure can be crucial for structured data such as MRI. In particular, we demonstrate significant performance improvements over comparable architectures on three tasks associated with the UK Biobank dataset.

Jean Kossaifi, Aran Khanna, Zachary C. Lipton et al.

Tensors offer a natural representation for many kinds of data frequently encountered in machine learning. Images, for example, are naturally represented as third order tensors, where the modes correspond to height, width, and channels. Tensor methods are noted for their ability to discover multi-dimensional dependencies, and tensor decompositions in particular, have been used to produce compact low-rank approximations of data. In this paper, we explore the use of tensor contractions as neural network layers and investigate several ways to apply them to activation tensors. Specifically, we propose the Tensor Contraction Layer (TCL), the first attempt to incorporate tensor contractions as end-to-end trainable neural network layers. Applied to existing networks, TCLs reduce the dimensionality of the activation tensors and thus the number of model parameters. We evaluate the TCL on the task of image recognition, augmenting two popular networks (AlexNet, VGG). The resulting models are trainable end-to-end. Applying the TCL to the task of image recognition, using the CIFAR100 and ImageNet datasets, we evaluate the effect of parameter reduction via tensor contraction on performance. We demonstrate significant model compression without significant impact on the accuracy and, in some cases, improved performance.

Alexandre Abraham, Fabian Pedregosa, Michael Eickenberg et al.

Statistical machine learning methods are increasingly used for neuroimaging data analysis. Their main virtue is their ability to model high-dimensional datasets, e.g. multivariate analysis of activation images or resting-state time series. Supervised learning is typically used in decoding or encoding settings to relate brain images to behavioral or clinical observations, while unsupervised learning can uncover hidden structures in sets of images (e.g. resting state functional MRI) or find sub-populations in large cohorts. By considering different functional neuroimaging applications, we illustrate how scikit-learn, a Python machine learning library, can be used to perform some key analysis steps. Scikit-learn contains a very large set of statistical learning algorithms, both supervised and unsupervised, and its application to neuroimaging data provides a versatile tool to study the brain.