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We previously demonstrated that the bulk transport coefficients of uniaxial polycrystalline materials, including electrical and thermal conductivity, diffusivity, complex permittivity, and magnetic permeability, have Stieltjes integral representations involving spectral measures of self-adjoint random operators. The integral representations follow from resolvent representations of physical fields involving these self-adjoint operators, such as the electric field $\boldsymbol{E}$ and current density $\boldsymbol{J}$ associated with conductive media with local conductivity $\boldsymbol{\sigma}$ and resistivity $\boldsymbol{\rho}$ matrices. In this article, we provide a discrete matrix analysis of this mathematical framework which parallels the continuum theory. We show that discretizations of the operators yield real-symmetric random matrices which are composed of projection matrices. We derive discrete resolvent representations for $\boldsymbol{E}$ and $\boldsymbol{J}$ involving the matrices which lead to eigenvector expansions of $\boldsymbol{E}$ and $\boldsymbol{J}$. We derive discrete Stieltjes integral representations for the components of the effective conductivity and resistivity matrices, $\boldsymbol{\sigma}^*$ and $\boldsymbol{\rho}^*$, involving spectral measures for the real-symmetric random matrices, which are given explicitly in terms of their real eigenvalues and orthonormal eigenvectors. We provide a projection method that uses properties of the projection matrices to show that the spectral measure can be computed by much smaller matrices, which leads to a more efficient and stable numerical algorithm for the computation of bulk transport coefficients and physical fields. We demonstrate this algorithm by numerically computing the spectral measure and current density for model 2D and 3D isotropic polycrystalline media with checkerboard microgeometry.

Following seminal work in the early 1980s that established the existence and representations of the homogenized transport coefficients for two phase random media, we develop a mathematical framework that provides Stieltjes integral representations for the bulk transport coefficients for uniaxial polycrystalline materials, involving spectral measures of self-adjoint random operators, which are compositions of non-random and random projection operators. We demonstrate the same mathematical framework also describes two-component composites, with a simple substitution of the random projection operator, making the mathematical descriptions of these two distinct physical systems directly analogous to one another. A detailed analysis establishes the operators arising in each setting are indeed self-adjoint on an $L^2$-type Hilbert space, providing a rigorous foundation to the formal spectral theoretic framework established by Golden and Papanicolaou in 1983. An abstract extension of the Helmholtz theorem also leads to integral representations for the inverses of effective parameters, e.g., effective conductivity and resistivity. An alternate formulation of the effective parameter problem in terms of a Sobolev-type Hilbert space provides a rigorous foundation for an approach first established by Bergman and Milton. We show that the correspondence between the two formulations is a one-to-one isometry. Rigorous bounds that follow from such Stieltjes integrals and partial knowledge about the material geometry are reviewed and validated by numerical calculations of the effective parameters for polycrystalline media.

Jailbreaking attacks show how Large Language Models (LLMs) can be tricked into generating harmful outputs using malicious prompts. To prevent these attacks, other LLMs are often used as judges to evaluate the harmfulness of the generated content. However, relying on LLMs as judges can introduce biases into the detection process, which in turn compromises the effectiveness of the evaluation. In this paper, we show that Judge LLMs, like other LLMs, are also affected by token segmentation bias. This bias occurs when tokens are split into smaller sub-tokens, altering their embeddings. This makes it harder for the model to detect harmful content. Specifically, this bias can cause sub-tokens to differ significantly from the original token in the embedding space, leading to incorrect "safe" predictions for harmful content. To exploit this bias in Judge LLMs, we introduce the Emoji Attack -- a method that places emojis within tokens to increase the embedding differences between sub-tokens and their originals. These emojis create new tokens that further distort the token embeddings, exacerbating the bias. To counter the Emoji Attack, we design prompts that help LLMs filter out unusual characters. However, this defense can still be bypassed by using a mix of emojis and other characters. The Emoji Attack can also be combined with existing jailbreaking prompts using few-shot learning, which enables LLMs to generate harmful responses with emojis. These responses are often mistakenly labeled as "safe" by Judge LLMs, allowing the attack to slip through. Our experiments with six state-of-the-art Judge LLMs show that the Emoji Attack allows 25\% of harmful responses to bypass detection by Llama Guard and Llama Guard 2, and up to 75\% by ShieldLM. These results highlight the need for stronger Judge LLMs to address this vulnerability.

Flow matching has recently emerged as a powerful paradigm for generative modeling and has been extended to probabilistic time series forecasting in latent spaces. However, the impact of the specific choice of probability path model on forecasting performance remains under-explored. In this work, we demonstrate that forecasting spatio-temporal data with flow matching is highly sensitive to the selection of the probability path model. Motivated by this insight, we propose a novel probability path model designed to improve forecasting performance. Our empirical results across various dynamical system benchmarks show that our model achieves faster convergence during training and improved predictive performance compared to existing probability path models. Importantly, our approach is efficient during inference, requiring only a few sampling steps. This makes our proposed model practical for real-world applications and opens new avenues for probabilistic forecasting., Comment: 30 pages

State space models (SSMs) leverage linear, time-invariant (LTI) systems to effectively learn sequences with long-range dependencies. By analyzing the transfer functions of LTI systems, we find that SSMs exhibit an implicit bias toward capturing low-frequency components more effectively than high-frequency ones. This behavior aligns with the broader notion of frequency bias in deep learning model training. We show that the initialization of an SSM assigns it an innate frequency bias and that training the model in a conventional way does not alter this bias. Based on our theory, we propose two mechanisms to tune frequency bias: either by scaling the initialization to tune the inborn frequency bias; or by applying a Sobolev-norm-based filter to adjust the sensitivity of the gradients to high-frequency inputs, which allows us to change the frequency bias via training. Using an image-denoising task, we empirically show that we can strengthen, weaken, or even reverse the frequency bias using both mechanisms. By tuning the frequency bias, we can also improve SSMs' performance on learning long-range sequences, averaging an 88.26% accuracy on the Long-Range Arena (LRA) benchmark tasks.

Predicting high-fidelity ground motions for future earthquakes is crucial for seismic hazard assessment and infrastructure resilience. Conventional empirical simulations suffer from sparse sensor distribution and geographically localized earthquake locations, while physics-based methods are computationally intensive and require accurate representations of Earth structures and earthquake sources. We propose a novel artificial intelligence (AI) simulator, Conditional Generative Modeling for Ground Motion (CGM-GM), to synthesize high-frequency and spatially continuous earthquake ground motion waveforms. CGM-GM leverages earthquake magnitudes and geographic coordinates of earthquakes and sensors as inputs, learning complex wave physics and Earth heterogeneities, without explicit physics constraints. This is achieved through a probabilistic autoencoder that captures latent distributions in the time-frequency domain and variational sequential models for prior and posterior distributions. We evaluate the performance of CGM-GM using small-magnitude earthquake records from the San Francisco Bay Area, a region with high seismic risks. CGM-GM demonstrates a strong potential for outperforming a state-of-the-art non-ergodic empirical ground motion model and shows great promise in seismology and beyond.

Large earthquakes can be destructive and quickly wreak havoc on a landscape. To mitigate immediate threats, early warning systems have been developed to alert residents, emergency responders, and critical infrastructure operators seconds to a minute before seismic waves arrive. These warnings provide time to take precautions and prevent damage. The success of these systems relies on fast, accurate predictions of ground motion intensities, which is challenging due to the complex physics of earthquakes, wave propagation, and their intricate spatial and temporal interactions. To improve early warning, we propose a novel AI-enabled framework, WaveCastNet, for forecasting ground motions from large earthquakes. WaveCastNet integrates a novel convolutional Long Expressive Memory (ConvLEM) model into a sequence to sequence (seq2seq) forecasting framework to model long-term dependencies and multi-scale patterns in both space and time. WaveCastNet, which shares weights across spatial and temporal dimensions, requires fewer parameters compared to more resource-intensive models like transformers and thus, in turn, reduces inference times. Importantly, WaveCastNet also generalizes better than transformer-based models to different seismic scenarios, including to more rare and critical situations with higher magnitude earthquakes. Our results using simulated data from the San Francisco Bay Area demonstrate the capability to rapidly predict the intensity and timing of destructive ground motions. Importantly, our proposed approach does not require estimating earthquake magnitudes and epicenters, which are prone to errors using conventional approaches; nor does it require empirical ground motion models, which fail to capture strongly heterogeneous wave propagation effects.

State-space models (SSMs) that utilize linear, time-invariant (LTI) systems are known for their effectiveness in learning long sequences. To achieve state-of-the-art performance, an SSM often needs a specifically designed initialization, and the training of state matrices is on a logarithmic scale with a very small learning rate. To understand these choices from a unified perspective, we view SSMs through the lens of Hankel operator theory. Building upon it, we develop a new parameterization scheme, called HOPE, for LTI systems that utilizes Markov parameters within Hankel operators. Our approach helps improve the initialization and training stability, leading to a more robust parameterization. We efficiently implement these innovations by nonuniformly sampling the transfer functions of LTI systems, and they require fewer parameters compared to canonical SSMs. When benchmarked against HiPPO-initialized models such as S4 and S4D, an SSM parameterized by Hankel operators demonstrates improved performance on Long-Range Arena (LRA) tasks. Moreover, our new parameterization endows the SSM with non-decaying memory within a fixed time window, which is empirically corroborated by a sequential CIFAR-10 task with padded noise.

Generating realistic time series data is important for many engineering and scientific applications. Existing work tackles this problem using generative adversarial networks (GANs). However, GANs are unstable during training, and they can suffer from mode collapse. While variational autoencoders (VAEs) are known to be more robust to the these issues, they are (surprisingly) less considered for time series generation. In this work, we introduce Koopman VAE (KoVAE), a new generative framework that is based on a novel design for the model prior, and that can be optimized for either regular and irregular training data. Inspired by Koopman theory, we represent the latent conditional prior dynamics using a linear map. Our approach enhances generative modeling with two desired features: (i) incorporating domain knowledge can be achieved by leveraging spectral tools that prescribe constraints on the eigenvalues of the linear map; and (ii) studying the qualitative behavior and stability of the system can be performed using tools from dynamical systems theory. Our results show that KoVAE outperforms state-of-the-art GAN and VAE methods across several challenging synthetic and real-world time series generation benchmarks. Whether trained on regular or irregular data, KoVAE generates time series that improve both discriminative and predictive metrics. We also present visual evidence suggesting that KoVAE learns probability density functions that better approximate the empirical ground truth distribution., Comment: Accepted to The Twelfth International Conference on Learning Representations, ICLR 2024

State-space models (SSMs) have recently emerged as a framework for learning long-range sequence tasks. An example is the structured state-space sequence (S4) layer, which uses the diagonal-plus-low-rank structure of the HiPPO initialization framework. However, the complicated structure of the S4 layer poses challenges; and, in an effort to address these challenges, models such as S4D and S5 have considered a purely diagonal structure. This choice simplifies the implementation, improves computational efficiency, and allows channel communication. However, diagonalizing the HiPPO framework is itself an ill-posed problem. In this paper, we propose a general solution for this and related ill-posed diagonalization problems in machine learning. We introduce a generic, backward-stable "perturb-then-diagonalize" (PTD) methodology, which is based on the pseudospectral theory of non-normal operators, and which may be interpreted as the approximate diagonalization of the non-normal matrices defining SSMs. Based on this, we introduce the S4-PTD and S5-PTD models. Through theoretical analysis of the transfer functions of different initialization schemes, we demonstrate that the S4-PTD/S5-PTD initialization strongly converges to the HiPPO framework, while the S4D/S5 initialization only achieves weak convergences. As a result, our new models show resilience to Fourier-mode noise-perturbed inputs, a crucial property not achieved by the S4D/S5 models. In addition to improved robustness, our S5-PTD model averages 87.6% accuracy on the Long-Range Arena benchmark, demonstrating that the PTD methodology helps to improve the accuracy of deep learning models.

Super-Resolution (SR) techniques aim to enhance data resolution, enabling the retrieval of finer details, and improving the overall quality and fidelity of the data representation. There is growing interest in applying SR methods to complex spatiotemporal systems within the Scientific Machine Learning (SciML) community, with the hope of accelerating numerical simulations and/or improving forecasts in weather, climate, and related areas. However, the lack of standardized benchmark datasets for comparing and validating SR methods hinders progress and adoption in SciML. To address this, we introduce SuperBench, the first benchmark dataset featuring high-resolution datasets (up to $2048\times2048$ dimensions), including data from fluid flows, cosmology, and weather. Here, we focus on validating spatial SR performance from data-centric and physics-preserved perspectives, as well as assessing robustness to data degradation tasks. While deep learning-based SR methods (developed in the computer vision community) excel on certain tasks, despite relatively limited prior physics information, we identify limitations of these methods in accurately capturing intricate fine-scale features and preserving fundamental physical properties and constraints in scientific data. These shortcomings highlight the importance and subtlety of incorporating domain knowledge into ML models. We anticipate that SuperBench will significantly advance SR methods for scientific tasks.

Randomized numerical linear algebra - RandNLA, for short - concerns the use of randomization as a resource to develop improved algorithms for large-scale linear algebra computations. The origins of contemporary RandNLA lay in theoretical computer science, where it blossomed from a simple idea: randomization provides an avenue for computing approximate solutions to linear algebra problems more efficiently than deterministic algorithms. This idea proved fruitful in the development of scalable algorithms for machine learning and statistical data analysis applications. However, RandNLA's true potential only came into focus upon integration with the fields of numerical analysis and "classical" numerical linear algebra. Through the efforts of many individuals, randomized algorithms have been developed that provide full control over the accuracy of their solutions and that can be every bit as reliable as algorithms that might be found in libraries such as LAPACK. Recent years have even seen the incorporation of certain RandNLA methods into MATLAB, the NAG Library, NVIDIA's cuSOLVER, and SciKit-Learn. For all its success, we believe that RandNLA has yet to realize its full potential. In particular, we believe the scientific community stands to benefit significantly from suitably defined "RandBLAS" and "RandLAPACK" libraries, to serve as standards conceptually analogous to BLAS and LAPACK. This 200-page monograph represents a step toward defining such standards. In it, we cover topics spanning basic sketching, least squares and optimization, low-rank approximation, full matrix decompositions, leverage score sampling, and sketching data with tensor product structures (among others). Much of the provided pseudo-code has been tested via publicly available MATLAB and Python implementations., Comment: v1: this is the first arXiv release of LAPACK Working Note 299. v2: complete rewrite of the subsection on trace estimation, among other changes. See frontmatter page ii (pdf page 5) for revision history

Random Fourier Features (RFF) is among the most popular and broadly applicable approaches for scaling up kernel methods. In essence, RFF allows the user to avoid costly computations on a large kernel matrix via a fast randomized approximation. However, a pervasive difficulty in applying RFF is that the user does not know the actual error of the approximation, or how this error will propagate into downstream learning tasks. Up to now, the RFF literature has primarily dealt with these uncertainties using theoretical error bounds, but from a user's standpoint, such results are typically impractical -- either because they are highly conservative or involve unknown quantities. To tackle these general issues in a data-driven way, this paper develops a bootstrap approach to numerically estimate the errors of RFF approximations. Three key advantages of this approach are: (1) The error estimates are specific to the problem at hand, avoiding the pessimism of worst-case bounds. (2) The approach is flexible with respect to different uses of RFF, and can even estimate errors in downstream learning tasks. (3) The approach enables adaptive computation, so that the user can quickly inspect the error of a rough initial kernel approximation and then predict how much extra work is needed. Lastly, in exchange for all of these benefits, the error estimates can be obtained at a modest computational cost., Comment: Accepted to AISTATS 2023

We introduce a novel gated recurrent unit (GRU) with a weighted time-delay feedback mechanism in order to improve the modeling of long-term dependencies in sequential data. This model is a discretized version of a continuous-time formulation of a recurrent unit, where the dynamics are governed by delay differential equations (DDEs). By considering a suitable time-discretization scheme, we propose $\tau$-GRU, a discrete-time gated recurrent unit with delay. We prove the existence and uniqueness of solutions for the continuous-time model, and we demonstrate that the proposed feedback mechanism can help improve the modeling of long-term dependencies. Our empirical results show that $\tau$-GRU can converge faster and generalize better than state-of-the-art recurrent units and gated recurrent architectures on a range of tasks, including time-series classification, human activity recognition, and speech recognition.

Dynamical systems that evolve continuously over time are ubiquitous throughout science and engineering. Machine learning (ML) provides data-driven approaches to model and predict the dynamics of such systems. A core issue with this approach is that ML models are typically trained on discrete data, using ML methodologies that are not aware of underlying continuity properties. This results in models that often do not capture any underlying continuous dynamics -- either of the system of interest, or indeed of any related system. To address this challenge, we develop a convergence test based on numerical analysis theory. Our test verifies whether a model has learned a function that accurately approximates an underlying continuous dynamics. Models that fail this test fail to capture relevant dynamics, rendering them of limited utility for many scientific prediction tasks; while models that pass this test enable both better interpolation and better extrapolation in multiple ways. Our results illustrate how principled numerical analysis methods can be coupled with existing ML training/testing methodologies to validate models for science and engineering applications., Comment: 39 pages

For many real-world applications, obtaining stable and robust statistical performance is more important than simply achieving state-of-the-art predictive test accuracy, and thus robustness of neural networks is an increasingly important topic. Relatedly, data augmentation schemes have been shown to improve robustness with respect to input perturbations and domain shifts. Motivated by this, we introduce NoisyMix, a novel training scheme that promotes stability as well as leverages noisy augmentations in input and feature space to improve both model robustness and in-domain accuracy. NoisyMix produces models that are consistently more robust and that provide well-calibrated estimates of class membership probabilities. We demonstrate the benefits of NoisyMix on a range of benchmark datasets, including ImageNet-C, ImageNet-R, and ImageNet-P. Moreover, we provide theory to understand implicit regularization and robustness of NoisyMix.

We propose a three-stage framework for forecasting high-dimensional time-series data. Our method first estimates parameters for each univariate time series. Next, we use these parameters to cluster the time series. These clusters can be viewed as multivariate time series, for which we then compute parameters. The forecasted values of a single time series can depend on the history of other time series in the same cluster, accounting for intra-cluster similarity while minimizing potential noise in predictions by ignoring inter-cluster effects. Our framework -- which we refer to as "cluster-and-conquer" -- is highly general, allowing for any time-series forecasting and clustering method to be used in each step. It is computationally efficient and embarrassingly parallel. We motivate our framework with a theoretical analysis in an idealized mixed linear regression setting, where we provide guarantees on the quality of the estimates. We accompany these guarantees with experimental results that demonstrate the advantages of our framework: when instantiated with simple linear autoregressive models, we are able to achieve state-of-the-art results on several benchmark datasets, sometimes outperforming deep-learning-based approaches., Comment: 25 pages, 3 figures

We propose a novel method called Long Expressive Memory (LEM) for learning long-term sequential dependencies. LEM is gradient-based, it can efficiently process sequential tasks with very long-term dependencies, and it is sufficiently expressive to be able to learn complicated input-output maps. To derive LEM, we consider a system of multiscale ordinary differential equations, as well as a suitable time-discretization of this system. For LEM, we derive rigorous bounds to show the mitigation of the exploding and vanishing gradients problem, a well-known challenge for gradient-based recurrent sequential learning methods. We also prove that LEM can approximate a large class of dynamical systems to high accuracy. Our empirical results, ranging from image and time-series classification through dynamical systems prediction to speech recognition and language modeling, demonstrate that LEM outperforms state-of-the-art recurrent neural networks, gated recurrent units, and long short-term memory models., Comment: ICLR 2022

We introduce Noisy Feature Mixup (NFM), an inexpensive yet effective method for data augmentation that combines the best of interpolation based training and noise injection schemes. Rather than training with convex combinations of pairs of examples and their labels, we use noise-perturbed convex combinations of pairs of data points in both input and feature space. This method includes mixup and manifold mixup as special cases, but it has additional advantages, including better smoothing of decision boundaries and enabling improved model robustness. We provide theory to understand this as well as the implicit regularization effects of NFM. Our theory is supported by empirical results, demonstrating the advantage of NFM, as compared to mixup and manifold mixup. We show that residual networks and vision transformers trained with NFM have favorable trade-offs between predictive accuracy on clean data and robustness with respect to various types of data perturbation across a range of computer vision benchmark datasets., Comment: 34 pages

The recently-introduced class of ordinary differential equation networks (ODE-Nets) establishes a fruitful connection between deep learning and dynamical systems. In this work, we reconsider formulations of the weights as continuous-in-depth functions using linear combinations of basis functions which enables us to leverage parameter transformations such as function projections. In turn, this view allows us to formulate a novel stateful ODE-Block that handles stateful layers. The benefits of this new ODE-Block are twofold: first, it enables incorporating meaningful continuous-in-depth batch normalization layers to achieve state-of-the-art performance; second, it enables compressing the weights through a change of basis, without retraining, while maintaining near state-of-the-art performance and reducing both inference time and memory footprint. Performance is demonstrated by applying our stateful ODE-Block to (a) image classification tasks using convolutional units and (b) sentence-tagging tasks using transformer encoder units., Comment: Accepted at 35th Conference on Neural Information Processing Systems (NeurIPS 2021)

Recently, orthogonal recurrent neural networks (RNNs) have emerged as state-of-the-art models for learning long-term dependencies. This class of models mitigates the exploding and vanishing gradients problem by design. In this work, we employ tools and insights from differential geometry to offer a novel perspective on orthogonal RNNs. We show that orthogonal RNNs may be viewed as optimizing in the space of divergence-free vector fields. Specifically, based on a well-known result in differential geometry that relates vector fields and linear operators, we prove that every divergence-free vector field is related to a skew-symmetric matrix. Motivated by this observation, we study a new recurrent model, which spans the entire space of vector fields. Our method parameterizes vector fields via the directional derivatives of scalar functions. This requires the construction of latent inner product, gradient, and divergence operators. In comparison to state-of-the-art orthogonal RNNs, our approach achieves comparable or better results on a variety of benchmark tasks.

We provide a general framework for studying recurrent neural networks (RNNs) trained by injecting noise into hidden states. Specifically, we consider RNNs that can be viewed as discretizations of stochastic differential equations driven by input data. This framework allows us to study the implicit regularization effect of general noise injection schemes by deriving an approximate explicit regularizer in the small noise regime. We find that, under reasonable assumptions, this implicit regularization promotes flatter minima; it biases towards models with more stable dynamics; and, in classification tasks, it favors models with larger classification margin. Sufficient conditions for global stability are obtained, highlighting the phenomenon of stochastic stabilization, where noise injection can improve stability during training. Our theory is supported by empirical results which demonstrate that the RNNs have improved robustness with respect to various input perturbations., Comment: 38 pages

Recent work has attempted to interpret residual networks (ResNets) as one step of a forward Euler discretization of an ordinary differential equation, focusing mainly on syntactic algebraic similarities between the two systems. Discrete dynamical integrators of continuous dynamical systems, however, have a much richer structure. We first show that ResNets fail to be meaningful dynamical integrators in this richer sense. We then demonstrate that neural network models can learn to represent continuous dynamical systems, with this richer structure and properties, by embedding them into higher-order numerical integration schemes, such as the Runge Kutta schemes. Based on these insights, we introduce ContinuousNet as a continuous-in-depth generalization of ResNet architectures. ContinuousNets exhibit an invariance to the particular computational graph manifestation. That is, the continuous-in-depth model can be evaluated with different discrete time step sizes, which changes the number of layers, and different numerical integration schemes, which changes the graph connectivity. We show that this can be used to develop an incremental-in-depth training scheme that improves model quality, while significantly decreasing training time. We also show that, once trained, the number of units in the computational graph can even be decreased, for faster inference with little-to-no accuracy drop.

The ubiquity of deep neural networks (DNNs), cloud-based training, and transfer learning is giving rise to a new cybersecurity frontier in which unsecure DNNs have `structural malware' (i.e., compromised weights and activation pathways). In particular, DNNs can be designed to have backdoors that allow an adversary to easily and reliably fool an image classifier by adding a pattern of pixels called a trigger. It is generally difficult to detect backdoors, and existing detection methods are computationally expensive and require extensive resources (e.g., access to the training data). Here, we propose a rapid feature-generation technique that quantifies the robustness of a DNN, `fingerprints' its nonlinearity, and allows us to detect backdoors (if present). Our approach involves studying how a DNN responds to noise-infused images with varying noise intensity, which we summarize with titration curves. We find that DNNs with backdoors are more sensitive to input noise and respond in a characteristic way that reveals the backdoor and where it leads (its `target'). Our empirical results demonstrate that we can accurately detect backdoors with high confidence orders-of-magnitude faster than existing approaches (seconds versus hours)., Comment: 9 pages, 7 figures, accepted to the SIAM International Conference on Data Mining (SDM 21)

Transfer learning has emerged as a powerful methodology for adapting pre-trained deep neural networks on image recognition tasks to new domains. This process consists of taking a neural network pre-trained on a large feature-rich source dataset, freezing the early layers that encode essential generic image properties, and then fine-tuning the last few layers in order to capture specific information related to the target situation. This approach is particularly useful when only limited or weakly labeled data are available for the new task. In this work, we demonstrate that adversarially-trained models transfer better than non-adversarially-trained models, especially if only limited data are available for the new domain task. Further, we observe that adversarial training biases the learnt representations to retaining shapes, as opposed to textures, which impacts the transferability of the source models. Finally, through the lens of influence functions, we discover that transferred adversarially-trained models contain more human-identifiable semantic information, which explains -- at least partly -- why adversarially-trained models transfer better., Comment: Published as a conference paper at ICLR 2021

Viewing recurrent neural networks (RNNs) as continuous-time dynamical systems, we propose a recurrent unit that describes the hidden state's evolution with two parts: a well-understood linear component plus a Lipschitz nonlinearity. This particular functional form facilitates stability analysis of the long-term behavior of the recurrent unit using tools from nonlinear systems theory. In turn, this enables architectural design decisions before experimentation. Sufficient conditions for global stability of the recurrent unit are obtained, motivating a novel scheme for constructing hidden-to-hidden matrices. Our experiments demonstrate that the Lipschitz RNN can outperform existing recurrent units on a range of benchmark tasks, including computer vision, language modeling and speech prediction tasks. Finally, through Hessian-based analysis we demonstrate that our Lipschitz recurrent unit is more robust with respect to input and parameter perturbations as compared to other continuous-time RNNs., Comment: Published as a conference paper at ICLR 2021

In order to compute fast approximations to the singular value decompositions (SVD) of very large matrices, randomized sketching algorithms have become a leading approach. However, a key practical difficulty of sketching an SVD is that the user does not know how far the sketched singular vectors/values are from the exact ones. Indeed, the user may be forced to rely on analytical worst-case error bounds, which do not account for the unique structure of a given problem. As a result, the lack of tools for error estimation often leads to much more computation than is really necessary. To overcome these challenges, this paper develops a fully data-driven bootstrap method that numerically estimates the actual error of sketched singular vectors/values. In particular, this allows the user to inspect the quality of a rough initial sketched SVD, and then adaptively predict how much extra work is needed to reach a given error tolerance. Furthermore, the method is computationally inexpensive, because it operates only on sketched objects, and it requires no passes over the full matrix being factored. Lastly, the method is supported by theoretical guarantees and a very encouraging set of experimental results.

Recurrent neural networks are widely used on time series data, yet such models often ignore the underlying physical structures in such sequences. A new class of physics-based methods related to Koopman theory has been introduced, offering an alternative for processing nonlinear dynamical systems. In this work, we propose a novel Consistent Koopman Autoencoder model which, unlike the majority of existing work, leverages the forward and backward dynamics. Key to our approach is a new analysis which explores the interplay between consistent dynamics and their associated Koopman operators. Our network is directly related to the derived analysis, and its computational requirements are comparable to other baselines. We evaluate our method on a wide range of high-dimensional and short-term dependent problems, and it achieves accurate estimates for significant prediction horizons, while also being robust to noise.

Although the operator (spectral) norm is one of the most widely used metrics for covariance estimation, comparatively little is known about the fluctuations of error in this norm. To be specific, let $\hat\Sigma$ denote the sample covariance matrix of $n$ observations in $\mathbb{R}^p$ that arise from a population matrix $\Sigma$, and let $T_n=\sqrt{n}\|\hat\Sigma-\Sigma\|_{\text{op}}$. In the setting where the eigenvalues of $\Sigma$ have a decay profile of the form $\lambda_j(\Sigma)\asymp j^{-2\beta}$, we analyze how well the bootstrap can approximate the distribution of $T_n$. Our main result shows that up to factors of $\log(n)$, the bootstrap can approximate the distribution of $T_n$ at the dimension-free rate of $n^{-\frac{\beta-1/2}{6\beta+4}}$, with respect to the Kolmogorov metric. Perhaps surprisingly, a result of this type appears to be new even in settings where $p< n$. More generally, we discuss the consequences of this result beyond covariance matrices and show how the bootstrap can be used to estimate the errors of sketching algorithms in randomized numerical linear algebra (RandNLA). An illustration of these ideas is also provided with a climate data example., Comment: 52 pages, 5 figures

We demonstrate the effective use of randomized methods for linear algebra to perform network-based analysis of complex vortical flows. Network theoretic approaches can reveal the connectivity structures among a set of vortical elements and analyze their collective dynamics. These approaches have recently been generalized to analyze high-dimensional turbulent flows, for which network computations can become prohibitively expensive. In this work, we propose efficient methods to approximate network quantities, such as the leading eigendecomposition of the adjacency matrix, using randomized methods. Specifically, we use the Nystr\"om method to approximate the leading eigenvalues and eigenvectors, achieving significant computational savings and reduced memory requirements. The effectiveness of the proposed technique is demonstrated on two high-dimensional flow fields: two-dimensional flow past an airfoil and two-dimensional turbulence. We find that quasi-uniform column sampling outperforms uniform column sampling, while both feature the same computational complexity., Comment: 18 pages, 8 figures

In addition to providing high-profile successes in computer vision and natural language processing, neural networks also provide an emerging set of techniques for scientific problems. Such data-driven models, however, typically ignore physical insights from the scientific system under consideration. Among other things, a physics-informed model formulation should encode some degree of stability or robustness or well-conditioning (in that a small change of the input will not lead to drastic changes in the output), characteristic of the underlying scientific problem. We investigate whether it is possible to include physics-informed prior knowledge for improving the model quality (e.g., generalization performance, sensitivity to parameter tuning, or robustness in the presence of noisy data). To that extent, we focus on the stability of an equilibrium, one of the most basic properties a dynamic system can have, via the lens of Lyapunov analysis. For the prototypical problem of fluid flow prediction, we show that models preserving Lyapunov stability improve the generalization error and reduce the prediction uncertainty.

It has been demonstrated that very simple attacks can fool highly-sophisticated neural network architectures. In particular, so-called adversarial examples, constructed from perturbations of input data that are small or imperceptible to humans but lead to different predictions, may lead to an enormous risk in certain critical applications. In light of this, there has been a great deal of work on developing adversarial training strategies to improve model robustness. These training strategies are very expensive, in both human and computational time. To complement these approaches, we propose a very simple and inexpensive strategy which can be used to ``retrofit'' a previously-trained network to improve its resilience to adversarial attacks. More concretely, we propose a new activation function---the JumpReLU---which, when used in place of a ReLU in an already-trained model, leads to a trade-off between predictive accuracy and robustness. This trade-off is controlled by the jump size, a hyper-parameter which can be tuned during the validation stage. Our empirical results demonstrate that this increases model robustness, protecting against adversarial attacks with substantially increased levels of perturbations. This is accomplished simply by retrofitting existing networks with our JumpReLU activation function, without the need for retraining the model. Additionally, we demonstrate that adversarially trained (robust) models can greatly benefit from retrofitting.

In many applications, it is important to reconstruct a fluid flow field, or some other high-dimensional state, from limited measurements and limited data. In this work, we propose a shallow neural network-based learning methodology for such fluid flow reconstruction. Our approach learns an end-to-end mapping between the sensor measurements and the high-dimensional fluid flow field, without any heavy preprocessing on the raw data. No prior knowledge is assumed to be available, and the estimation method is purely data-driven. We demonstrate the performance on three examples in fluid mechanics and oceanography, showing that this modern data-driven approach outperforms traditional modal approximation techniques which are commonly used for flow reconstruction. Not only does the proposed method show superior performance characteristics, it can also produce a comparable level of performance with traditional methods in the area, using significantly fewer sensors. Thus, the mathematical architecture is ideal for emerging global monitoring technologies where measurement data are often limited.

Retinal template matching and registration is an important challenge in teleophthalmology with low-cost imaging devices. However, the images from such devices generally have a small field of view (FOV) and image quality degradations, making matching difficult. In this work, we develop an efficient and accurate retinal matching technique that combines dimension reduction and mutual information (MI), called RetinaMatch. The dimension reduction initializes the MI optimization as a coarse localization process, which narrows the optimization domain and avoids local optima. The effectiveness of RetinaMatch is demonstrated on the open fundus image database STARE with simulated reduced FOV and anticipated degradations, and on retinal images acquired by adapter-based optics attached to a smartphone. RetinaMatch achieves a success rate over 94\% on human retinal images with the matched target registration errors below 2 pixels on average, excluding the observer variability. It outperforms the standard template matching solutions. In the application of measuring vessel diameter repeatedly, single pixel errors are expected. In addition, our method can be used in the process of image mosaicking with area-based registration, providing a robust approach when the feature based methods fail. To the best of our knowledge, this is the first template matching algorithm for retina images with small template images from unconstrained retinal areas. In the context of the emerging mixed reality market, we envision automated retinal image matching and registration methods as transformative for advanced teleophthalmology and long-term retinal monitoring.

Sparse principal component analysis (SPCA) has emerged as a powerful technique for modern data analysis, providing improved interpretation of low-rank structures by identifying localized spatial structures in the data and disambiguating between distinct time scales. We demonstrate a robust and scalable SPCA algorithm by formulating it as a value-function optimization problem. This viewpoint leads to a flexible and computationally efficient algorithm. Further, we can leverage randomized methods from linear algebra to extend the approach to the large-scale (big data) setting. Our proposed innovation also allows for a robust SPCA formulation which obtains meaningful sparse principal components in spite of grossly corrupted input data. The proposed algorithms are demonstrated using both synthetic and real world data, and show exceptional computational efficiency and diagnostic performance.

Diffusion maps are an emerging data-driven technique for non-linear dimensionality reduction, which are especially useful for the analysis of coherent structures and nonlinear embeddings of dynamical systems. However, the computational complexity of the diffusion maps algorithm scales with the number of observations. Thus, long time-series data presents a significant challenge for fast and efficient embedding. We propose integrating the Nystr\"om method with diffusion maps in order to ease the computational demand. We achieve a speedup of roughly two to four times when approximating the dominant diffusion map components.