Daily Papers

By classifying infinite-width neural networks and identifying the *optimal* limit, Tensor Programs IV and V demonstrated a universal way, called muP, for *widthwise hyperparameter transfer*, i.e., predicting optimal hyperparameters of wide neural networks from narrow ones. Here we investigate the analogous classification for *depthwise parametrizations* of deep residual networks (resnets). We classify depthwise parametrizations of block multiplier and learning rate by their infinite-width-then-depth limits. In resnets where each block has only one layer, we identify a unique optimal parametrization, called Depth-muP that extends muP and show empirically it admits depthwise hyperparameter transfer. We identify *feature diversity* as a crucial factor in deep networks, and Depth-muP can be characterized as maximizing both feature learning and feature diversity. Exploiting this, we find that absolute value, among all homogeneous nonlinearities, maximizes feature diversity and indeed empirically leads to significantly better performance. However, if each block is deeper (such as modern transformers), then we find fundamental limitations in all possible infinite-depth limits of such parametrizations, which we illustrate both theoretically and empirically on simple networks as well as Megatron transformer trained on Common Crawl.

Solutions of nonlinear functional equations are generally not expressed as a finite number of combinations and compositions of elementary and known special functions. One of the approaches to study them is, firstly, to find formal solutions (that is, series whose terms are described and ordered in some way but which do not converge apriori) and, secondly, to study the convergence or summability of these formal solutions (the existence and uniqueness of actual solutions with the given asymptotic expansion in a certain domain). In this paper we deal only with the convergence of formal functional series having the form of an infinite sum of power functions with (complex, in general) power exponents and satisfying analytical functional equations of the following three types: a differential, q-difference or Mahler equation.

We present a model for chi^{(2)} waveguides accounting for three modes, two of which make an avoided crossing at the second harmonic wavelength. We introduce two linearly coupled pure modes and adjust the coupling to replicate the waveguide dispersion near the avoided crossing. Analysis of the nonlinear system reveals continuous wave (CW) solutions across much of the parameter-space and prevalence of its modulational instability. We also predict the existence of the avoided-crossing solitons, and study peculiarities of their dynamics and spectral properties, which include formation of a pedestal in the pulse tails and associated pronounced spectral peaks. Mapping these solitons onto the linear dispersion diagrams, we make connections between their existence and CW existence and stability. We also simulate the two-color soliton generation from a single frequency pump pulse to back up its formation and stability properties.

Physics-informed Neural Networks (PINNs) have recently achieved remarkable progress in solving Partial Differential Equations (PDEs) in various fields by minimizing a weighted sum of PDE loss and boundary loss. However, there are several critical challenges in the training of PINNs, including the lack of theoretical frameworks and the imbalance between PDE loss and boundary loss. In this paper, we present an analysis of second-order non-homogeneous PDEs, which are classified into three categories and applicable to various common problems. We also characterize the connections between the training loss and actual error, guaranteeing convergence under mild conditions. The theoretical analysis inspires us to further propose MultiAdam, a scale-invariant optimizer that leverages gradient momentum to parameter-wisely balance the loss terms. Extensive experiment results on multiple problems from different physical domains demonstrate that our MultiAdam solver can improve the predictive accuracy by 1-2 orders of magnitude compared with strong baselines.

We consider a Schr\"odinger-Poisson system involving a general nonlinearity at critical growth and we prove the existence of positive solutions. The Ambrosetti-Rabinowitz condition is not required. We also study the asymptotics of solutions with respect to a parameter.

In this work, we consider the generalized Benjamin-Bona-Mahony equation $partial_t u+partial_x u+partial_x( |u|^pu)-partial_t partial_x^{2}u=0, quad(t,x) in R times R, with p>4. This equation has the traveling wave solutions \phi_{c}(x-ct), for any frequency c>1. It has been proved by Souganidis and Strauss Strauss-1990 that, there exists a number c_{0}(p)>1, such that solitary waves \phi_{c}(x-ct) with 1<c<c_{0}(p) is orbitally unstable, while for c>c_{0}(p), \phi_{c}(x-ct) is orbitally stable. The linear exponential instability in the former case was further proved by Pego and Weinstein Pego-1991-eigenvalue. In this paper, we prove the orbital instability in the critical case c=c_{0}(p)$.

Model order reduction has been extensively studied over the last two decades. Projection-based methods such as the Proper Orthogonal Decomposition and the Reduced Basis Method enjoy the important advantages of Galerkin methods in the derivation of the reduced problem, but are limited to linear data compression for which the reduced solution is sought as a linear combination of spatial modes. Nonlinear data compression must be used when the solution manifold is not embedded in a low-dimensional subspace. Early methods involve piecewise linear data compression, by constructing a dictionary of reduced-order models tailored to a partition of the solution manifold. In this work, we introduce the concept of optimal partition of the solution manifold in terms of normalized Kolmogorov widths, and prove that the optimal partitions can be found by means of a representative-based clustering algorithm using the sine dissimilarity measure on the solution manifold.

A new class of affine scaling matrices for the interior point Newton-type methods is considered to solve the nonlinear systems with simple bounds. We review the essential properties of a scaling matrix and consider several well-known scaling matrices proposed in the literature. We define a new scaling matrix that is the convex combination of these matrices. The proposed scaling matrix inherits those interesting properties of the individual matrices and satisfies additional desired requirements. The numerical experiments demonstrate the superiority of the new scaling matrix in solving several important test problems.

A burgeoning line of research leverages deep neural networks to approximate the solutions to high dimensional PDEs, opening lines of theoretical inquiry focused on explaining how it is that these models appear to evade the curse of dimensionality. However, most prior theoretical analyses have been limited to linear PDEs. In this work, we take a step towards studying the representational power of neural networks for approximating solutions to nonlinear PDEs. We focus on a class of PDEs known as nonlinear elliptic variational PDEs, whose solutions minimize an Euler-Lagrange energy functional E(u) = int_Omega L(x, u(x), nabla u(x)) - f(x) u(x)dx. We show that if composing a function with Barron norm b with partial derivatives of L produces a function of Barron norm at most B_L b^p, the solution to the PDE can be epsilon-approximated in the L^2 sense by a function with Barron norm Oleft(left(dB_Lright)^{max{p log(1/ epsilon), p^{log(1/epsilon)}}}right). By a classical result due to Barron [1993], this correspondingly bounds the size of a 2-layer neural network needed to approximate the solution. Treating p, epsilon, B_L as constants, this quantity is polynomial in dimension, thus showing neural networks can evade the curse of dimensionality. Our proof technique involves neurally simulating (preconditioned) gradient in an appropriate Hilbert space, which converges exponentially fast to the solution of the PDE, and such that we can bound the increase of the Barron norm at each iterate. Our results subsume and substantially generalize analogous prior results for linear elliptic PDEs over a unit hypercube.

We put forward the dynamical study of a novel higher-order small network of Chialvo neurons arranged in a ring-star topology, with the neurons interacting via linear diffusive couplings. This model is perceived to imitate the nonlinear dynamical properties exhibited by a realistic nervous system where the neurons transfer information through higher-order multi-body interactions. We first analyze our model using the tools from nonlinear dynamics literature: fixed point analysis, Jacobian matrix, and bifurcation patterns. We observe the coexistence of chaotic attractors, and also an intriguing route to chaos starting from a fixed point, to period-doubling, to cyclic quasiperiodic closed invariant curves, to ultimately chaos. We numerically observe the existence of codimension-1 bifurcation patterns: saddle-node, period-doubling, and Neimark Sacker. We also qualitatively study the typical phase portraits of the system and numerically quantify chaos and complexity using the 0-1 test and sample entropy measure respectively. Finally, we study the collective behavior of the neurons in terms of two synchronization measures: the cross-correlation coefficient, and the Kuramoto order parameter.

This paper studies the problem of recovering cameras from a set of fundamental matrices. A set of fundamental matrices is said to be compatible if a set of cameras exists for which they are the fundamental matrices. We focus on the complete graph, where fundamental matrices for each pair of cameras are given. Previous work has established necessary and sufficient conditions for compatibility as rank and eigenvalue conditions on the n-view fundamental matrix obtained by concatenating the individual fundamental matrices. In this work, we show that the eigenvalue condition is redundant. We provide explicit homogeneous polynomials that describe necessary and sufficient conditions for compatibility in terms of the fundamental matrices and their epipoles. In this direction, we find that quadruple-wise compatibility is enough to ensure global compatibility for any number of cameras. We demonstrate that for four cameras, compatibility is generically described by triple-wise conditions and one additional equation involving all fundamental matrices.

Here we investigate the role of quantum interference in the quantum homogenizer, whose convergence properties model a thermalization process. In the original quantum homogenizer protocol, a system qubit converges to the state of identical reservoir qubits through partial-swap interactions, that allow interference between reservoir qubits. We design an alternative, incoherent quantum homogenizer, where each system-reservoir interaction is moderated by a control qubit using a controlled-swap interaction. We show that our incoherent homogenizer satisfies the essential conditions for homogenization, being able to transform a qubit from any state to any other state to arbitrary accuracy, with negligible impact on the reservoir qubits' states. Our results show that the convergence properties of homogenization machines that are important for modelling thermalization are not dependent on coherence between qubits in the homogenization protocol. We then derive bounds on the resources required to re-use the homogenizers for performing state transformations. This demonstrates that both homogenizers are universal for any number of homogenizations, for an increased resource cost.

In this article, we consider a viscoelastic plate equation with a logarithmic nonlinearity in the presence of nonlinear frictional damping term. Using the the Faedo-Galerkin method we establish the global existence of the solution of the problem and we also prove few general decay rate results.

We propose a novel nonlinear bidirectionally coupled heterogeneous chain network whose dynamics evolve in discrete time. The backbone of the model is a pair of popular map-based neuron models, the Chialvo and the Rulkov maps. This model is assumed to proximate the intricate dynamical properties of neurons in the widely complex nervous system. The model is first realized via various nonlinear analysis techniques: fixed point analysis, phase portraits, Jacobian matrix, and bifurcation diagrams. We observe the coexistence of chaotic and period-4 attractors. Various codimension-1 and -2 patterns for example saddle-node, period-doubling, Neimark-Sacker, double Neimark-Sacker, flip- and fold-Neimark Sacker, and 1:1 and 1:2 resonance are also explored. Furthermore, the study employs two synchronization measures to quantify how the oscillators in the network behave in tandem with each other over a long number of iterations. Finally, a time series analysis of the model is performed to investigate its complexity in terms of sample entropy.

A homogeneous roof is a rational homogeneous variety of Picard rank 2 and index r equipped with two different mathbb P^{r-1}-bundle structures. We consider bundles of homogeneous roofs over a smooth projective variety, formulating a relative version of the duality of Calabi--Yau pairs associated to roofs of projective bundles. We discuss how derived equivalence of such pairs can lift to Calabi--Yau fibrations, extending a result of Bridgeland and Maciocia to higher-dimensional cases. We formulate an approach to prove that the DK-conjecture holds for a class of simple K-equivalent maps arising from bundles of roofs. As an example, we propose a pair of eight-dimensional Calabi--Yau varieties fibered in dual Calabi--Yau threefolds, related by a GLSM phase transition, and we prove derived equivalence with the methods above.

We prove stability for a class of heterogeneous catalysis models in the L_p-setting. We consider a setting in a finite three-dimensional pore of cylinder-like geometry, with the lateral walls acting as a catalytic surface. Under a reasonable condition on the involved parameters, we show that given equilibria are normally stable, i.e. solutions are attracted at an exponential rate. The potential incidence of instability is discussed as well.

The simulation of the metabolism in mammalian cells becomes a severe problem if spatial distributions must be taken into account. Especially the cytoplasm has a very complex geometric structure which cannot be handled by standard discretization techniques. In the present paper we propose a homogenization technique for computing effective diffusion constants. This is accomplished by using a two-step strategy. The first step consists of an analytic homogenization from the smallest to an intermediate scale. The homogenization error is estimated by comparing the analytic diffusion constant with a numerical estimate obtained by using real cell geometries. The second step consists of a random homogenization. Since no analytical solution is known to this homogenization problem, a numerical approximation algorithm is proposed. Although rather expensive this algorithm provides a reasonable estimate of the homogenized diffusion constant.

Partial differential equations (PDEs) are important tools to model physical systems, and including them into machine learning models is an important way of incorporating physical knowledge. Given any system of linear PDEs with constant coefficients, we propose a family of Gaussian process (GP) priors, which we call EPGP, such that all realizations are exact solutions of this system. We apply the Ehrenpreis-Palamodov fundamental principle, which works like a non-linear Fourier transform, to construct GP kernels mirroring standard spectral methods for GPs. Our approach can infer probable solutions of linear PDE systems from any data such as noisy measurements, or pointwise defined initial and boundary conditions. Constructing EPGP-priors is algorithmic, generally applicable, and comes with a sparse version (S-EPGP) that learns the relevant spectral frequencies and works better for big data sets. We demonstrate our approach on three families of systems of PDE, the heat equation, wave equation, and Maxwell's equations, where we improve upon the state of the art in computation time and precision, in some experiments by several orders of magnitude.

We address effects of spin-orbit coupling (SOC), phenomenologically added to a two-component Bose-Einstein condensate composed of particles moving by Levy flights, in one- and two-dimensional (1D and 2D) settings. The corresponding system of coupled Gross-Pitaevskii equations includes fractional kinetic-energy operators, characterized by the Levy index, \alpha < 2 (the normal kinetic energy corresponds to \alpha = 2). The SOC terms, with strength \lambda, produce strong effects in the 2D case: they create families of stable solitons of the semi-vortex (SV) and mixed-mode (MM) types in the interval of 1 < \alpha < 2, where the supercritical collapse does not admit the existence of stable solitons in the absence of the SOC. At \lambda --> 0, amplitudes of these solitons vanish as (\lambda)^{1/(\alpha - 1)}.

Recent research shows that when Gradient Descent (GD) is applied to neural networks, the loss almost never decreases monotonically. Instead, the loss oscillates as gradient descent converges to its ''Edge of Stability'' (EoS). Here, we find a quantity that does decrease monotonically throughout GD training: the sharpness attained by the gradient flow solution (GFS)-the solution that would be obtained if, from now until convergence, we train with an infinitesimal step size. Theoretically, we analyze scalar neural networks with the squared loss, perhaps the simplest setting where the EoS phenomena still occur. In this model, we prove that the GFS sharpness decreases monotonically. Using this result, we characterize settings where GD provably converges to the EoS in scalar networks. Empirically, we show that GD monotonically decreases the GFS sharpness in a squared regression model as well as practical neural network architectures.

Approximating nonlinear differential equations using a neural network provides a robust and efficient tool for various scientific computing tasks, including real-time predictions, inverse problems, optimal controls, and surrogate modeling. Previous works have focused on embedding dynamical systems into networks through two approaches: learning a single solution operator (i.e., the mapping from input parametrized functions to solutions) or learning the governing system of equations (i.e., the constitutive model relative to the state variables). Both of these approaches yield different representations for the same underlying data or function. Additionally, observing that families of differential equations often share key characteristics, we seek one network representation across a wide range of equations. Our method, called Predicting Operators and Symbolic Expressions (PROSE), learns maps from multimodal inputs to multimodal outputs, capable of generating both numerical predictions and mathematical equations. By using a transformer structure and a feature fusion approach, our network can simultaneously embed sets of solution operators for various parametric differential equations using a single trained network. Detailed experiments demonstrate that the network benefits from its multimodal nature, resulting in improved prediction accuracy and better generalization. The network is shown to be able to handle noise in the data and errors in the symbolic representation, including noisy numerical values, model misspecification, and erroneous addition or deletion of terms. PROSE provides a new neural network framework for differential equations which allows for more flexibility and generality in learning operators and governing equations from data.

Few neural architectures lend themselves to provable learning with gradient based methods. One popular model is the single-index model, in which labels are produced by composing an unknown linear projection with a possibly unknown scalar link function. Learning this model with SGD is relatively well-understood, whereby the so-called information exponent of the link function governs a polynomial sample complexity rate. However, extending this analysis to deeper or more complicated architectures remains challenging. In this work, we consider single index learning in the setting of symmetric neural networks. Under analytic assumptions on the activation and maximum degree assumptions on the link function, we prove that gradient flow recovers the hidden planted direction, represented as a finitely supported vector in the feature space of power sum polynomials. We characterize a notion of information exponent adapted to our setting that controls the efficiency of learning.

Strategies for the generation of periodic discrete structures with identical two-point correlation are developed. Starting from a pair of root structures, which are not related by translation, phase inversion or axis reflections, child structures of arbitrary resolution (i.e., pixel or voxel numbers) and number of phases (i.e., material phases/species) can be generated by means of trivial embedding based phase extension, application of kernels and/or phase coalescence, such that the generated structures inherit the two-point-correlation equivalence. Proofs of the inheritance property are provided by means of the Discrete Fourier Transform theory. A Python 3 implementation of the results is offered by the authors through the Github repository https://github.com/DataAnalyticsEngineering/EQ2PC in order to make the provided results reproducible and useful for all interested readers. Examples for the generation of structures are demonstrated, together with applications in the homogenization theory of periodic media.

We examine the geometry of neural network training using the Jacobian of trained network parameters with respect to their initial values. Our analysis reveals low-dimensional structure in the training process which is dependent on the input data but largely independent of the labels. We find that the singular value spectrum of the Jacobian matrix consists of three distinctive regions: a "chaotic" region of values orders of magnitude greater than one, a large "bulk" region of values extremely close to one, and a "stable" region of values less than one. Along each bulk direction, the left and right singular vectors are nearly identical, indicating that perturbations to the initialization are carried through training almost unchanged. These perturbations have virtually no effect on the network's output in-distribution, yet do have an effect far out-of-distribution. While the Jacobian applies only locally around a single initialization, we find substantial overlap in bulk subspaces for different random seeds. Our code is available at https://github.com/EleutherAI/training-jacobian

Nonlinear model order reduction has opened the door to parameter optimization and uncertainty quantification in complex physics problems governed by nonlinear equations. In particular, the computational cost of solving these equations can be reduced by means of local reduced-order bases. This article examines the benefits of a physics-informed cluster analysis for the construction of cluster-specific reduced-order bases. We illustrate that the choice of the dissimilarity measure for clustering is fundamental and highly affects the performances of the local reduced-order bases. It is shown that clustering with an angle-based dissimilarity on simulation data efficiently decreases the intra-cluster Kolmogorov N-width. Additionally, an a priori efficiency criterion is introduced to assess the relevance of a ROM-net, a methodology for the reduction of nonlinear physics problems introduced in our previous work in [T. Daniel, F. Casenave, N. Akkari, D. Ryckelynck, Model order reduction assisted by deep neural networks (ROM-net), Advanced Modeling and Simulation in Engineering Sciences 7 (16), 2020]. This criterion also provides engineers with a very practical method for ROM-nets' hyperparameters calibration under constrained computational costs for the training phase. On five different physics problems, our physics-informed clustering strategy significantly outperforms classic strategies for the construction of local reduced-order bases in terms of projection errors.

Equilibrium propagation (EP) is a compelling alternative to the backpropagation of error algorithm (BP) for computing gradients of neural networks on biological or analog neuromorphic substrates. Still, the algorithm requires weight symmetry and infinitesimal equilibrium perturbations, i.e., nudges, to estimate unbiased gradients efficiently. Both requirements are challenging to implement in physical systems. Yet, whether and how weight asymmetry affects its applicability is unknown because, in practice, it may be masked by biases introduced through the finite nudge. To address this question, we study generalized EP, which can be formulated without weight symmetry, and analytically isolate the two sources of bias. For complex-differentiable non-symmetric networks, we show that the finite nudge does not pose a problem, as exact derivatives can still be estimated via a Cauchy integral. In contrast, weight asymmetry introduces bias resulting in low task performance due to poor alignment of EP's neuronal error vectors compared to BP. To mitigate this issue, we present a new homeostatic objective that directly penalizes functional asymmetries of the Jacobian at the network's fixed point. This homeostatic objective dramatically improves the network's ability to solve complex tasks such as ImageNet 32x32. Our results lay the theoretical groundwork for studying and mitigating the adverse effects of imperfections of physical networks on learning algorithms that rely on the substrate's relaxation dynamics.

Nonlinear elastic properties of polymers and polymeric composites are essential for accurate prediction of their response to dynamic loads, which is crucial in a wide range of applications. These properties can be affected by strain rate, temperature, and pressure. The temperature susceptibility of nonlinear elastic moduli of polymers remains poorly understood. We have recently observed a significant frequency dependence of the nonlinear elastic (Murnaghan) moduli of polystyrene. In this paper we expand this analysis by the temperature dependence. The measurement methodology was based on the acousto-elastic effect, and involved analysis of the dependencies of velocities of longitudinal and shear single-frequency ultrasonic waves in the sample on the applied static pressure. Measurements were performed at different temperatures in the range of 25-65 {\deg}C and at different frequencies in the range of 0.75-3 MHz. The temperature susceptibility of the nonlinear moduli l and m was found to be two orders of magnitude larger than that of linear moduli lambda and mu. At the same time, the observed variations of n modulus with temperature were low and within the measurement tolerance. The observed tendencies can be explained by different influence of pressure on relaxation processes in the material at different temperatures.

We prove existence of weak and strong solutions and uniqueness for a viscous dyadic model driven by additive white noise in time using a path-wise approach. Existence of invariant measures also established and a simple balance relation among the mean rates of energy injection, dissipation and flux is derived and we investigate the asymptotic exponents zeta_{p} of the p-order structure functions.

Motivated by the paradigm of reservoir computing, we consider randomly initialized controlled ResNets defined as Euler-discretizations of neural controlled differential equations (Neural CDEs), a unified architecture which enconpasses both RNNs and ResNets. We show that in the infinite-width-depth limit and under proper scaling, these architectures converge weakly to Gaussian processes indexed on some spaces of continuous paths and with kernels satisfying certain partial differential equations (PDEs) varying according to the choice of activation function, extending the results of Hayou (2022); Hayou & Yang (2023) to the controlled and homogeneous case. In the special, homogeneous, case where the activation is the identity, we show that the equation reduces to a linear PDE and the limiting kernel agrees with the signature kernel of Salvi et al. (2021a). We name this new family of limiting kernels neural signature kernels. Finally, we show that in the infinite-depth regime, finite-width controlled ResNets converge in distribution to Neural CDEs with random vector fields which, depending on whether the weights are shared across layers, are either time-independent and Gaussian or behave like a matrix-valued Brownian motion.

The ability of neural networks to represent more features than neurons makes interpreting them challenging. This phenomenon, known as superposition, has spurred efforts to find architectures that are more interpretable than standard multilayer perceptrons (MLPs) with elementwise activation functions. In this note, I examine bilinear layers, which are a type of MLP layer that are mathematically much easier to analyze while simultaneously performing better than standard MLPs. Although they are nonlinear functions of their input, I demonstrate that bilinear layers can be expressed using only linear operations and third order tensors. We can integrate this expression for bilinear layers into a mathematical framework for transformer circuits, which was previously limited to attention-only transformers. These results suggest that bilinear layers are easier to analyze mathematically than current architectures and thus may lend themselves to deeper safety insights by allowing us to talk more formally about circuits in neural networks. Additionally, bilinear layers may offer an alternative path for mechanistic interpretability through understanding the mechanisms of feature construction instead of enumerating a (potentially exponentially) large number of features in large models.

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

We consider generalized homogeneous roofs, i.e. quotients of simply connected, semisimple Lie groups by a parabolic subgroup, which admit two projective bundle structures. Given a general hyperplane section on such a variety, we consider the zero loci of its pushforwards along the projective bundle structures and we discuss their properties at the level of Hodge structures. In the case of the flag variety F(1,2,n) with its projections to P^{n-1} and G(2, n), we construct a derived embedding of the relevant zero loci by methods based on the study of B-brane categories in the context of a gauged linear sigma model.

In this paper, we construct a mixture of neural operators (MoNOs) between function spaces whose complexity is distributed over a network of expert neural operators (NOs), with each NO satisfying parameter scaling restrictions. Our main result is a distributed universal approximation theorem guaranteeing that any Lipschitz non-linear operator between L^2([0,1]^d) spaces can be approximated uniformly over the Sobolev unit ball therein, to any given varepsilon>0 accuracy, by an MoNO while satisfying the constraint that: each expert NO has a depth, width, and rank of O(varepsilon^{-1}). Naturally, our result implies that the required number of experts must be large, however, each NO is guaranteed to be small enough to be loadable into the active memory of most computers for reasonable accuracies varepsilon. During our analysis, we also obtain new quantitative expression rates for classical NOs approximating uniformly continuous non-linear operators uniformly on compact subsets of L^2([0,1]^d).

In the era of proliferation of large language and image generation models, the phenomenon of "model collapse" refers to the situation whereby as a model is trained recursively on data generated from previous generations of itself over time, its performance degrades until the model eventually becomes completely useless, i.e the model collapses. In this work, we study this phenomenon in the setting of high-dimensional regression and obtain analytic formulae which quantitatively outline this phenomenon in a broad range of regimes. In the special case of polynomial decaying spectral and source conditions, we obtain modified scaling laws which exhibit new crossover phenomena from fast to slow rates. We also propose a simple strategy based on adaptive regularization to mitigate model collapse. Our theoretical results are validated with experiments.

Recent studies of gradient descent with large step sizes have shown that there is often a regime with an initial increase in the largest eigenvalue of the loss Hessian (progressive sharpening), followed by a stabilization of the eigenvalue near the maximum value which allows convergence (edge of stability). These phenomena are intrinsically non-linear and do not happen for models in the constant Neural Tangent Kernel (NTK) regime, for which the predictive function is approximately linear in the parameters. As such, we consider the next simplest class of predictive models, namely those that are quadratic in the parameters, which we call second-order regression models. For quadratic objectives in two dimensions, we prove that this second-order regression model exhibits progressive sharpening of the NTK eigenvalue towards a value that differs slightly from the edge of stability, which we explicitly compute. In higher dimensions, the model generically shows similar behavior, even without the specific structure of a neural network, suggesting that progressive sharpening and edge-of-stability behavior aren't unique features of neural networks, and could be a more general property of discrete learning algorithms in high-dimensional non-linear models.

Despite the recent advances in the field of computational Schr\"odinger Bridges (SB), most existing SB solvers are still heavy-weighted and require complex optimization of several neural networks. It turns out that there is no principal solver which plays the role of simple-yet-effective baseline for SB just like, e.g., k-means method in clustering, logistic regression in classification or Sinkhorn algorithm in discrete optimal transport. We address this issue and propose a novel fast and simple SB solver. Our development is a smart combination of two ideas which recently appeared in the field: (a) parameterization of the Schr\"odinger potentials with sum-exp quadratic functions and (b) viewing the log-Schr\"odinger potentials as the energy functions. We show that combined together these ideas yield a lightweight, simulation-free and theoretically justified SB solver with a simple straightforward optimization objective. As a result, it allows solving SB in moderate dimensions in a matter of minutes on CPU without a painful hyperparameter selection. Our light solver resembles the Gaussian mixture model which is widely used for density estimation. Inspired by this similarity, we also prove an important theoretical result showing that our light solver is a universal approximator of SBs. Furthemore, we conduct the analysis of the generalization error of our light solver. The code for our solver can be found at https://github.com/ngushchin/LightSB

We consider solving partial differential equations (PDEs) with Fourier neural operators (FNOs), which operate in the frequency domain. Since the laws of physics do not depend on the coordinate system used to describe them, it is desirable to encode such symmetries in the neural operator architecture for better performance and easier learning. While encoding symmetries in the physical domain using group theory has been studied extensively, how to capture symmetries in the frequency domain is under-explored. In this work, we extend group convolutions to the frequency domain and design Fourier layers that are equivariant to rotations, translations, and reflections by leveraging the equivariance property of the Fourier transform. The resulting G-FNO architecture generalizes well across input resolutions and performs well in settings with varying levels of symmetry. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

Implicit-depth neural networks have grown as powerful alternatives to traditional networks in various applications in recent years. However, these models often lack guarantees of existence and uniqueness, raising stability, performance, and reproducibility issues. In this paper, we present a new analysis of the existence and uniqueness of fixed points for implicit-depth neural networks based on the concept of subhomogeneous operators and the nonlinear Perron-Frobenius theory. Compared to previous similar analyses, our theory allows for weaker assumptions on the parameter matrices, thus yielding a more flexible framework for well-defined implicit networks. We illustrate the performance of the resulting subhomogeneous networks on feedforward, convolutional, and graph neural network examples.

We introduce a classification conjecture for kappa-solutions in 4d Ricci flow. Our conjectured list includes known examples from the literature, but also a new 1-parameter family of Z_2^2times O_3-symmetric bubble-sheet ovals that we construct. We observe that some special cases of the conjecture follow from recent results in the literature. We also introduce a stronger variant of the classification conjecture for ancient asymptotically cylindrical 4d Ricci flows, which does not assume smoothness and nonnegative curvature operator a priori. Assuming this stronger variant holds true, we establish a canonical neighborhood theorem for 4d Ricci flow through cylindrical singularities, which shares some elements in common with Perelman's canonical neighborhood theorem for 3d Ricci flow as well as the mean-convex neighborhood theorem for mean curvature flow through neck-singularities. Finally, we argue that quotient-necks lead to new phenomena, and sketch an example of non-uniqueness for 4d Ricci flow through singularities.

In this paper, when the magnitude of the Mach number is strictly between some fixed small enough constant and 2, we can prove the linear and nonlinear ill-posedness of the Kelvin-Helmholtz problem for compressible ideal fluids. To our best knowledge, this is the first reslult that proves the nonlinear ill-posedness to the Kelvin-Helmholtz problem for the compressible Euler fluids.

Foundations of a new projection-based model reduction approach for convection dominated nonlinear fluid flows are summarized. In this method the evolution of the flow is approximated in the Lagrangian frame of reference. Global basis functions are used to approximate both the state and the position of the Lagrangian computational domain. It is demonstrated that in this framework, certain wave-like solutions exhibit low-rank structure and thus, can be efficiently compressed using relatively few global basis. The proposed approach is successfully demonstrated for the reduction of several simple but representative problems.

We consider a biological population whose environment varies periodically in time, exhibiting two very different "seasons" : one is favorable and the other one is unfavorable. For monotone differential models with concave nonlinearities, we address the following question: the system's period being fixed, under what conditions does there exist a critical duration for the unfavorable season? By "critical duration" we mean that above some threshold, the population cannot sustain and extincts, while below this threshold, the system converges to a unique periodic and positive solution. We term this a "sharp seasonal threshold property" (SSTP, for short). Building upon a previous result, we obtain sufficient conditions for SSTP in any dimension and apply our criterion to a two-dimensional model featuring juvenile and adult populations of insects.

Based on the theory of homogeneous spaces we derive geometrically optimal edge attributes to be used within the flexible message-passing framework. We formalize the notion of weight sharing in convolutional networks as the sharing of message functions over point-pairs that should be treated equally. We define equivalence classes of point-pairs that are identical up to a transformation in the group and derive attributes that uniquely identify these classes. Weight sharing is then obtained by conditioning message functions on these attributes. As an application of the theory, we develop an efficient equivariant group convolutional network for processing 3D point clouds. The theory of homogeneous spaces tells us how to do group convolutions with feature maps over the homogeneous space of positions R^3, position and orientations R^3 {times} S^2, and the group SE(3) itself. Among these, R^3 {times} S^2 is an optimal choice due to the ability to represent directional information, which R^3 methods cannot, and it significantly enhances computational efficiency compared to indexing features on the full SE(3) group. We support this claim with state-of-the-art results -- in accuracy and speed -- on five different benchmarks in 2D and 3D, including interatomic potential energy prediction, trajectory forecasting in N-body systems, and generating molecules via equivariant diffusion models.

Invariance and equivariance to geometrical transformations have proven to be very useful inductive biases when training (convolutional) neural network models, especially in the low-data regime. Much work has focused on the case where the symmetry group employed is compact or abelian, or both. Recent work has explored enlarging the class of transformations used to the case of Lie groups, principally through the use of their Lie algebra, as well as the group exponential and logarithm maps. The applicability of such methods to larger transformation groups is limited by the fact that depending on the group of interest G, the exponential map may not be surjective. Further limitations are encountered when G is neither compact nor abelian. Using the structure and geometry of Lie groups and their homogeneous spaces, we present a framework by which it is possible to work with such groups primarily focusing on the Lie groups G = GL^{+}(n, R) and G = SL(n, R), as well as their representation as affine transformations R^{n} rtimes G. Invariant integration as well as a global parametrization is realized by decomposing the `larger` groups into subgroups and submanifolds which can be handled individually. Under this framework, we show how convolution kernels can be parametrized to build models equivariant with respect to affine transformations. We evaluate the robustness and out-of-distribution generalisation capability of our model on the standard affine-invariant benchmark classification task, where we outperform all previous equivariant models as well as all Capsule Network proposals.

The industrial application motivating this work is the fatigue computation of aircraft engines' high-pressure turbine blades. The material model involves nonlinear elastoviscoplastic behavior laws, for which the parameters depend on the temperature. For this application, the temperature loading is not accurately known and can reach values relatively close to the creep temperature: important nonlinear effects occur and the solution strongly depends on the used thermal loading. We consider a nonlinear reduced order model able to compute, in the exploitation phase, the behavior of the blade for a new temperature field loading. The sensitivity of the solution to the temperature makes {the classical unenriched proper orthogonal decomposition method} fail. In this work, we propose a new error indicator, quantifying the error made by the reduced order model in computational complexity independent of the size of the high-fidelity reference model. In our framework, when the {error indicator} becomes larger than a given tolerance, the reduced order model is updated using one time step solution of the high-fidelity reference model. The approach is illustrated on a series of academic test cases and applied on a setting of industrial complexity involving 5 million degrees of freedom, where the whole procedure is computed in parallel with distributed memory.

In our prior work toward Bartnik's static vacuum extension conjecture for near Euclidean boundary data, we establish a sufficient condition, called static regular, and confirm large classes of boundary hypersurfaces are static regular. In this note, we further improve some of those prior results. Specifically, we show that any hypersurface in an open and dense subfamily of a certain general smooth one-sided family of hypersurfaces (not necessarily a foliation) is static regular. The proof uses some of our new arguments motivated from studying the conjecture for boundary data near an arbitrary static vacuum metric.

We develop regularity theory for critical points of variational integrals defined on Hessian spaces of functions on open, bounded subdomains of R^n, under compactly supported variations. The critical point solves a fourth order nonlinear equation in double divergence form. We show that for smooth convex functionals, a W^{2,infty} critical point with bounded Hessian is smooth provided that its Hessian has a small bounded mean oscillation (BMO). We deduce that the interior singular set of a critical point has Hausdorff dimension at most n-p_0, for some p_0 in (2,3). We state some applications of our results to variational problems in Lagrangian geometry. Finally, we use the Hamiltonian stationary equation to demonstrate the importance of our assumption on the a priori regularity of the critical point.

We propose a neural network for both forward and inverse continuous nonlinear Fourier transforms, NFT and INFT respectively. We demonstrate the network's capability to perform NFT and INFT for a random mix of NFDM-QAM signals. The network transformations (NFT and INFT) exhibit true characteristics of these transformations; they are significantly different for low and high-power input pulses. The network shows adequate accuracy with an RMSE of 5e-3 for forward and 3e-2 for inverse transforms. We further show that the trained network can be used to perform general nonlinear Fourier transforms on arbitrary pulses beyond the training pulse types.

This paper introduces a new Convolutional Neural Network (ConvNet) architecture inspired by a class of partial differential equations (PDEs) called quasi-linear hyperbolic systems. With comparable performance on the image classification task, it allows for the modification of the weights via a continuous group of symmetry. This is a significant shift from traditional models where the architecture and weights are essentially fixed. We wish to promote the (internal) symmetry as a new desirable property for a neural network, and to draw attention to the PDE perspective in analyzing and interpreting ConvNets in the broader Deep Learning community.

Optimizing neural networks with loss that contain high-dimensional and high-order differential operators is expensive to evaluate with back-propagation due to O(d^{k}) scaling of the derivative tensor size and the O(2^{k-1}L) scaling in the computation graph, where d is the dimension of the domain, L is the number of ops in the forward computation graph, and k is the derivative order. In previous works, the polynomial scaling in d was addressed by amortizing the computation over the optimization process via randomization. Separately, the exponential scaling in k for univariate functions (d=1) was addressed with high-order auto-differentiation (AD). In this work, we show how to efficiently perform arbitrary contraction of the derivative tensor of arbitrary order for multivariate functions, by properly constructing the input tangents to univariate high-order AD, which can be used to efficiently randomize any differential operator. When applied to Physics-Informed Neural Networks (PINNs), our method provides >1000times speed-up and >30times memory reduction over randomization with first-order AD, and we can now solve 1-million-dimensional PDEs in 8 minutes on a single NVIDIA A100 GPU. This work opens the possibility of using high-order differential operators in large-scale problems.

Recent years have seen a surprising connection between the physics of scattering amplitudes and a class of mathematical objects--the positive Grassmannian, positive loop Grassmannians, tree and loop Amplituhedra--which have been loosely referred to as "positive geometries". The connection between the geometry and physics is provided by a unique differential form canonically determined by the property of having logarithmic singularities (only) on all the boundaries of the space, with residues on each boundary given by the canonical form on that boundary. In this paper we initiate an exploration of "positive geometries" and "canonical forms" as objects of study in their own right in a more general mathematical setting. We give a precise definition of positive geometries and canonical forms, introduce general methods for finding forms for more complicated positive geometries from simpler ones, and present numerous examples of positive geometries in projective spaces, Grassmannians, and toric, cluster and flag varieties. We also illustrate a number of strategies for computing canonical forms which yield interesting representations for the forms associated with wide classes of positive geometries, ranging from the simplest Amplituhedra to new expressions for the volume of arbitrary convex polytopes.

We study the problem of learning equivariant neural networks via gradient descent. The incorporation of known symmetries ("equivariance") into neural nets has empirically improved the performance of learning pipelines, in domains ranging from biology to computer vision. However, a rich yet separate line of learning theoretic research has demonstrated that actually learning shallow, fully-connected (i.e. non-symmetric) networks has exponential complexity in the correlational statistical query (CSQ) model, a framework encompassing gradient descent. In this work, we ask: are known problem symmetries sufficient to alleviate the fundamental hardness of learning neural nets with gradient descent? We answer this question in the negative. In particular, we give lower bounds for shallow graph neural networks, convolutional networks, invariant polynomials, and frame-averaged networks for permutation subgroups, which all scale either superpolynomially or exponentially in the relevant input dimension. Therefore, in spite of the significant inductive bias imparted via symmetry, actually learning the complete classes of functions represented by equivariant neural networks via gradient descent remains hard.

We study first-order methods with preconditioning for solving structured nonlinear convex optimization problems. We propose a new family of preconditioners generated by symmetric polynomials. They provide first-order optimization methods with a provable improvement of the condition number, cutting the gaps between highest eigenvalues, without explicit knowledge of the actual spectrum. We give a stochastic interpretation of this preconditioning in terms of coordinate volume sampling and compare it with other classical approaches, including the Chebyshev polynomials. We show how to incorporate a polynomial preconditioning into the Gradient and Fast Gradient Methods and establish the corresponding global complexity bounds. Finally, we propose a simple adaptive search procedure that automatically chooses the best possible polynomial preconditioning for the Gradient Method, minimizing the objective along a low-dimensional Krylov subspace. Numerical experiments confirm the efficiency of our preconditioning strategies for solving various machine learning problems.

Machine learning based solvers have garnered much attention in physical simulation and scientific computing, with a prominent example, physics-informed neural networks (PINNs). However, PINNs often struggle to solve high-frequency and multi-scale PDEs, which can be due to spectral bias during neural network training. To address this problem, we resort to the Gaussian process (GP) framework. To flexibly capture the dominant frequencies, we model the power spectrum of the PDE solution with a student t mixture or Gaussian mixture. We apply the inverse Fourier transform to obtain the covariance function (by Wiener-Khinchin theorem). The covariance derived from the Gaussian mixture spectrum corresponds to the known spectral mixture kernel. Next, we estimate the mixture weights in the log domain, which we show is equivalent to placing a Jeffreys prior. It automatically induces sparsity, prunes excessive frequencies, and adjusts the remaining toward the ground truth. Third, to enable efficient and scalable computation on massive collocation points, which are critical to capture high frequencies, we place the collocation points on a grid, and multiply our covariance function at each input dimension. We use the GP conditional mean to predict the solution and its derivatives so as to fit the boundary condition and the equation itself. As a result, we can derive a Kronecker product structure in the covariance matrix. We use Kronecker product properties and multilinear algebra to promote computational efficiency and scalability, without low-rank approximations. We show the advantage of our method in systematic experiments. The code is released at https://github.com/xuangu-fang/Gaussian-Process-Slover-for-High-Freq-PDE.

The classical development of neural networks has primarily focused on learning mappings between finite dimensional Euclidean spaces or finite sets. We propose a generalization of neural networks to learn operators, termed neural operators, that map between infinite dimensional function spaces. We formulate the neural operator as a composition of linear integral operators and nonlinear activation functions. We prove a universal approximation theorem for our proposed neural operator, showing that it can approximate any given nonlinear continuous operator. The proposed neural operators are also discretization-invariant, i.e., they share the same model parameters among different discretization of the underlying function spaces. Furthermore, we introduce four classes of efficient parameterization, viz., graph neural operators, multi-pole graph neural operators, low-rank neural operators, and Fourier neural operators. An important application for neural operators is learning surrogate maps for the solution operators of partial differential equations (PDEs). We consider standard PDEs such as the Burgers, Darcy subsurface flow, and the Navier-Stokes equations, and show that the proposed neural operators have superior performance compared to existing machine learning based methodologies, while being several orders of magnitude faster than conventional PDE solvers.

Finding the mode of a high dimensional probability distribution D is a fundamental algorithmic problem in statistics and data analysis. There has been particular interest in efficient methods for solving the problem when D is represented as a mixture model or kernel density estimate, although few algorithmic results with worst-case approximation and runtime guarantees are known. In this work, we significantly generalize a result of (LeeLiMusco:2021) on mode approximation for Gaussian mixture models. We develop randomized dimensionality reduction methods for mixtures involving a broader class of kernels, including the popular logistic, sigmoid, and generalized Gaussian kernels. As in Lee et al.'s work, our dimensionality reduction results yield quasi-polynomial algorithms for mode finding with multiplicative accuracy (1-epsilon) for any epsilon > 0. Moreover, when combined with gradient descent, they yield efficient practical heuristics for the problem. In addition to our positive results, we prove a hardness result for box kernels, showing that there is no polynomial time algorithm for finding the mode of a kernel density estimate, unless P = NP. Obtaining similar hardness results for kernels used in practice (like Gaussian or logistic kernels) is an interesting future direction.

In practice, deeper networks tend to be more powerful than shallow ones, but this has not been understood theoretically. In this paper, we find the analytical solution of a three-layer network with a matrix exponential activation function, i.e., $ f(X)=W_3exp(W_2exp(W_1X)), Xin C^{dtimes d} have analytical solutions for the equations Y_1=f(X_1),Y_2=f(X_2) for X_1,X_2,Y_1,Y_2 with only invertible assumptions. Our proof shows the power of depth and the use of a non-linear activation function, since one layer network can only solve one equation,i.e.,Y=WX$.

Convex relaxations are a key component of training and certifying provably safe neural networks. However, despite substantial progress, a wide and poorly understood accuracy gap to standard networks remains, raising the question of whether this is due to fundamental limitations of convex relaxations. Initial work investigating this question focused on the simple and widely used IBP relaxation. It revealed that some univariate, convex, continuous piecewise linear (CPWL) functions cannot be encoded by any ReLU network such that its IBP-analysis is precise. To explore whether this limitation is shared by more advanced convex relaxations, we conduct the first in-depth study on the expressive power of ReLU networks across all commonly used convex relaxations. We show that: (i) more advanced relaxations allow a larger class of univariate functions to be expressed as precisely analyzable ReLU networks, (ii) more precise relaxations can allow exponentially larger solution spaces of ReLU networks encoding the same functions, and (iii) even using the most precise single-neuron relaxations, it is impossible to construct precisely analyzable ReLU networks that express multivariate, convex, monotone CPWL functions.

In this work, we generalize the reaction-diffusion equation in statistical physics, Schr\"odinger equation in quantum mechanics, Helmholtz equation in paraxial optics into the neural partial differential equations (NPDE), which can be considered as the fundamental equations in the field of artificial intelligence research. We take finite difference method to discretize NPDE for finding numerical solution, and the basic building blocks of deep neural network architecture, including multi-layer perceptron, convolutional neural network and recurrent neural networks, are generated. The learning strategies, such as Adaptive moment estimation, L-BFGS, pseudoinverse learning algorithms and partial differential equation constrained optimization, are also presented. We believe it is of significance that presented clear physical image of interpretable deep neural networks, which makes it be possible for applying to analog computing device design, and pave the road to physical artificial intelligence.

This paper discusses a simple and explicit toy-model example of the categorical Hopfield equations introduced in previous work of Manin and the author. These describe dynamical assignments of resources to networks, where resources are objects in unital symmetric monoidal categories and assignments are realized by summing functors. The special case discussed here is based on computational resources (computational models of neurons) as objects in a category of DNNs, with a simple choice of the endofunctors defining the Hopfield equations that reproduce the usual updating of the weights in DNNs by gradient descent.

Understanding the performance of machine learning (ML) models across diverse data distributions is critically important for reliable applications. Despite recent empirical studies positing a near-perfect linear correlation between in-distribution (ID) and out-of-distribution (OOD) accuracies, we empirically demonstrate that this correlation is more nuanced under subpopulation shifts. Through rigorous experimentation and analysis across a variety of datasets, models, and training epochs, we demonstrate that OOD performance often has a nonlinear correlation with ID performance in subpopulation shifts. Our findings, which contrast previous studies that have posited a linear correlation in model performance during distribution shifts, reveal a "moon shape" correlation (parabolic uptrend curve) between the test performance on the majority subpopulation and the minority subpopulation. This non-trivial nonlinear correlation holds across model architectures, hyperparameters, training durations, and the imbalance between subpopulations. Furthermore, we found that the nonlinearity of this "moon shape" is causally influenced by the degree of spurious correlations in the training data. Our controlled experiments show that stronger spurious correlation in the training data creates more nonlinear performance correlation. We provide complementary experimental and theoretical analyses for this phenomenon, and discuss its implications for ML reliability and fairness. Our work highlights the importance of understanding the nonlinear effects of model improvement on performance in different subpopulations, and has the potential to inform the development of more equitable and responsible machine learning models.

Calculating the action and the interaction Hamiltonian at higher orders in cosmological perturbation theory is a cumbersome task. We employ the formalism of EFT of inflation in models of single field ultra slow-roll inflation and obtain a non-perturbative result for the Hamiltonian in terms of the Goldstone field pi. To complete the dictionary, a non-linear relation between the curvature perturbations and pi is presented. Equipped with these non-linear results, we calculate the higher order loop corrections in USR models which are employed for PBHs formation. It is shown that the loop corrections on long CMB scales increase rapidly with the number of loop L and the setup will go out of perturbative control at the four-loop level.

Physics-informed neural networks (PINNs) leverage neural-networks to find the solutions of partial differential equation (PDE)-constrained optimization problems with initial conditions and boundary conditions as soft constraints. These soft constraints are often considered to be the sources of the complexity in the training phase of PINNs. Here, we demonstrate that the challenge of training (i) persists even when the boundary conditions are strictly enforced, and (ii) is closely related to the Kolmogorov n-width associated with problems demonstrating transport, convection, traveling waves, or moving fronts. Given this realization, we describe the mechanism underlying the training schemes such as those used in eXtended PINNs (XPINN), curriculum regularization, and sequence-to-sequence learning. For an important category of PDEs, i.e., governed by non-linear convection-diffusion equation, we propose reformulating PINNs on a Lagrangian frame of reference, i.e., LPINNs, as a PDE-informed solution. A parallel architecture with two branches is proposed. One branch solves for the state variables on the characteristics, and the second branch solves for the low-dimensional characteristics curves. The proposed architecture conforms to the causality innate to the convection, and leverages the direction of travel of the information in the domain. Finally, we demonstrate that the loss landscapes of LPINNs are less sensitive to the so-called "complexity" of the problems, compared to those in the traditional PINNs in the Eulerian framework.

While the popularity of physics-informed neural networks (PINNs) is steadily rising, to this date PINNs have not been successful in simulating dynamical systems whose solution exhibits multi-scale, chaotic or turbulent behavior. In this work we attribute this shortcoming to the inability of existing PINNs formulations to respect the spatio-temporal causal structure that is inherent to the evolution of physical systems. We argue that this is a fundamental limitation and a key source of error that can ultimately steer PINN models to converge towards erroneous solutions. We address this pathology by proposing a simple re-formulation of PINNs loss functions that can explicitly account for physical causality during model training. We demonstrate that this simple modification alone is enough to introduce significant accuracy improvements, as well as a practical quantitative mechanism for assessing the convergence of a PINNs model. We provide state-of-the-art numerical results across a series of benchmarks for which existing PINNs formulations fail, including the chaotic Lorenz system, the Kuramoto-Sivashinsky equation in the chaotic regime, and the Navier-Stokes equations in the turbulent regime. To the best of our knowledge, this is the first time that PINNs have been successful in simulating such systems, introducing new opportunities for their applicability to problems of industrial complexity.

Normalization layers are one of the key building blocks for deep neural networks. Several theoretical studies have shown that batch normalization improves the signal propagation, by avoiding the representations from becoming collinear across the layers. However, results on mean-field theory of batch normalization also conclude that this benefit comes at the expense of exploding gradients in depth. Motivated by these two aspects of batch normalization, in this study we pose the following question: "Can a batch-normalized network keep the optimal signal propagation properties, but avoid exploding gradients?" We answer this question in the affirmative by giving a particular construction of an Multi-Layer Perceptron (MLP) with linear activations and batch-normalization that provably has bounded gradients at any depth. Based on Weingarten calculus, we develop a rigorous and non-asymptotic theory for this constructed MLP that gives a precise characterization of forward signal propagation, while proving that gradients remain bounded for linearly independent input samples, which holds in most practical settings. Inspired by our theory, we also design an activation shaping scheme that empirically achieves the same properties for certain non-linear activations.

We present a comprehensive treatment of relative oscillation theory for finite Jacobi matrices. We show that the difference of the number of eigenvalues of two Jacobi matrices in an interval equals the number of weighted sign-changes of the Wronskian of suitable solutions of the two underlying difference equations. Until now only the case of perturbations of the main diagonal was known. We extend the known results to arbitrary perturbations, allow any (half-)open and closed spectral intervals, simplify the proof, and establish the comparison theorem.

Kerr nonlinear oscillators driven by a two-photon process are promising systems to encode quantum information and to ensure a hardware-efficient scaling towards fault-tolerant quantum computation. In this paper, we show that an extra control parameter, the detuning of the two-photon drive with respect to the oscillator resonance, plays a crucial role in the properties of the defined qubit. At specific values of this detuning, we benefit from strong symmetries in the system, leading to multiple degeneracies in the spectrum of the effective confinement Hamiltonian. Overall, these degeneracies lead to a stronger suppression of bit-flip errors. We also study the combination of such Hamiltonian confinement with colored dissipation to suppress leakage outside of the bosonic code space. We show that the additional degeneracies allow us to perform fast and high-fidelity gates while preserving a strong suppression of bit-flip errors.

The dynamics of Einstein-conformally coupled Higgs field (EccH) system is investigated near the initial singularities in the presence of Friedman-Robertson--Walker symmetries. We solve the field equations asymptotically up to fourth order near the singularities analytically, and determine the solutions numerically as well. We found all the asymptotic, power series singular solutions, which are (1) solutions with a scalar polynomial curvature singularity but the Higgs field is bounded (`Small Bang'), or (2) solutions with a Milne type singularity with bounded spacetime curvature and Higgs field, or (3) solutions with a scalar polynomial curvature singularity and diverging Higgs field (`Big Bang'). Thus, in the present EccH model there is a new kind of physical spacetime singularity (`Small Bang'). We also show that, in a neighbourhood of the singularity in these solutions, the Higgs sector does not have any symmetry breaking instantaneous vacuum state, and hence then the Brout-Englert-Higgs mechanism does not work. The large scale behaviour of the solutions is investigated numerically as well. In particular, the numerical calculations indicate that there are singular solutions that cannot be approximated by power series.

The dynamical realisation of the equation of state p +rho =0 is studied. A non-pathological dynamics for the perturbations of such a system mimicking a dynamical cosmological constant (DCC) requires to go beyond the perfect fluid paradigm. It is shown that an anisotropic stress must be always present. The Hamiltonian of the system in isolation resembles the one of a Pais-Uhlenbeck oscillator and linear stability requires that it cannot be positive definite. The dynamics of linear cosmological perturbations in a DCC dominated Universe is studied in detail showing that when DCC is minimally coupled to gravity no dramatic instability is present. In contrast to what happens in a cosmological constant dominated Universe, the non-relativistic matter contrast is no longer constant and exhibits an oscillator behaviour at small scales while it grows weakly at large scales. In the gravitational waves sector, at small scales, the amplitude is still suppressed as the inverse power of the scale factor while it grows logarithmically at large scales. Also the vector modes propagate, though no growing mode is found.

Machine learning for differential equations paves the way for computationally efficient alternatives to numerical solvers, with potentially broad impacts in science and engineering. Though current algorithms typically require simulated training data tailored to a given setting, one may instead wish to learn useful information from heterogeneous sources, or from real dynamical systems observations that are messy or incomplete. In this work, we learn general-purpose representations of PDEs from heterogeneous data by implementing joint embedding methods for self-supervised learning (SSL), a framework for unsupervised representation learning that has had notable success in computer vision. Our representation outperforms baseline approaches to invariant tasks, such as regressing the coefficients of a PDE, while also improving the time-stepping performance of neural solvers. We hope that our proposed methodology will prove useful in the eventual development of general-purpose foundation models for PDEs.

We study the problem of learning hierarchical polynomials over the standard Gaussian distribution with three-layer neural networks. We specifically consider target functions of the form h = g circ p where p : R^d rightarrow R is a degree k polynomial and g: R rightarrow R is a degree q polynomial. This function class generalizes the single-index model, which corresponds to k=1, and is a natural class of functions possessing an underlying hierarchical structure. Our main result shows that for a large subclass of degree k polynomials p, a three-layer neural network trained via layerwise gradient descent on the square loss learns the target h up to vanishing test error in mathcal{O}(d^k) samples and polynomial time. This is a strict improvement over kernel methods, which require widetilde Theta(d^{kq}) samples, as well as existing guarantees for two-layer networks, which require the target function to be low-rank. Our result also generalizes prior works on three-layer neural networks, which were restricted to the case of p being a quadratic. When p is indeed a quadratic, we achieve the information-theoretically optimal sample complexity mathcal{O}(d^2), which is an improvement over prior work~nichani2023provable requiring a sample size of widetildeTheta(d^4). Our proof proceeds by showing that during the initial stage of training the network performs feature learning to recover the feature p with mathcal{O}(d^k) samples. This work demonstrates the ability of three-layer neural networks to learn complex features and as a result, learn a broad class of hierarchical functions.

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

In this manuscript we consider the problem of generalized linear estimation on Gaussian mixture data with labels given by a single-index model. Our first result is a sharp asymptotic expression for the test and training errors in the high-dimensional regime. Motivated by the recent stream of results on the Gaussian universality of the test and training errors in generalized linear estimation, we ask ourselves the question: "when is a single Gaussian enough to characterize the error?". Our formula allow us to give sharp answers to this question, both in the positive and negative directions. More precisely, we show that the sufficient conditions for Gaussian universality (or lack of thereof) crucially depend on the alignment between the target weights and the means and covariances of the mixture clusters, which we precisely quantify. In the particular case of least-squares interpolation, we prove a strong universality property of the training error, and show it follows a simple, closed-form expression. Finally, we apply our results to real datasets, clarifying some recent discussion in the literature about Gaussian universality of the errors in this context.

The striking fractal geometry of strange attractors underscores the generative nature of chaos: like probability distributions, chaotic systems can be repeatedly measured to produce arbitrarily-detailed information about the underlying attractor. Chaotic systems thus pose a unique challenge to modern statistical learning techniques, while retaining quantifiable mathematical properties that make them controllable and interpretable as benchmarks. Here, we present a growing database currently comprising 131 known chaotic dynamical systems spanning fields such as astrophysics, climatology, and biochemistry. Each system is paired with precomputed multivariate and univariate time series. Our dataset has comparable scale to existing static time series databases; however, our systems can be re-integrated to produce additional datasets of arbitrary length and granularity. Our dataset is annotated with known mathematical properties of each system, and we perform feature analysis to broadly categorize the diverse dynamics present across the collection. Chaotic systems inherently challenge forecasting models, and across extensive benchmarks we correlate forecasting performance with the degree of chaos present. We also exploit the unique generative properties of our dataset in several proof-of-concept experiments: surrogate transfer learning to improve time series classification, importance sampling to accelerate model training, and benchmarking symbolic regression algorithms.

A modern challenge of Artificial Intelligence is learning multiple patterns at once (i.e.parallel learning). While this can not be accomplished by standard Hebbian associative neural networks, in this paper we show how the Multitasking Hebbian Network (a variation on theme of the Hopfield model working on sparse data-sets) is naturally able to perform this complex task. We focus on systems processing in parallel a finite (up to logarithmic growth in the size of the network) amount of patterns, mirroring the low-storage level of standard associative neural networks at work with pattern recognition. For mild dilution in the patterns, the network handles them hierarchically, distributing the amplitudes of their signals as power-laws w.r.t. their information content (hierarchical regime), while, for strong dilution, all the signals pertaining to all the patterns are raised with the same strength (parallel regime). Further, confined to the low-storage setting (i.e., far from the spin glass limit), the presence of a teacher neither alters the multitasking performances nor changes the thresholds for learning: the latter are the same whatever the training protocol is supervised or unsupervised. Results obtained through statistical mechanics, signal-to-noise technique and Monte Carlo simulations are overall in perfect agreement and carry interesting insights on multiple learning at once: for instance, whenever the cost-function of the model is minimized in parallel on several patterns (in its description via Statistical Mechanics), the same happens to the standard sum-squared error Loss function (typically used in Machine Learning).

Modern distributed training relies heavily on communication compression to reduce the communication overhead. In this work, we study algorithms employing a popular class of contractive compressors in order to reduce communication overhead. However, the naive implementation often leads to unstable convergence or even exponential divergence due to the compression bias. Error Compensation (EC) is an extremely popular mechanism to mitigate the aforementioned issues during the training of models enhanced by contractive compression operators. Compared to the effectiveness of EC in the data homogeneous regime, the understanding of the practicality and theoretical foundations of EC in the data heterogeneous regime is limited. Existing convergence analyses typically rely on strong assumptions such as bounded gradients, bounded data heterogeneity, or large batch accesses, which are often infeasible in modern machine learning applications. We resolve the majority of current issues by proposing EControl, a novel mechanism that can regulate error compensation by controlling the strength of the feedback signal. We prove fast convergence for EControl in standard strongly convex, general convex, and nonconvex settings without any additional assumptions on the problem or data heterogeneity. We conduct extensive numerical evaluations to illustrate the efficacy of our method and support our theoretical findings.

As an alternative to classical numerical solvers for partial differential equations (PDEs) subject to boundary value constraints, there has been a surge of interest in investigating neural networks that can solve such problems efficiently. In this work, we design a general solution operator for two different time-independent PDEs using graph neural networks (GNNs) and spectral graph convolutions. We train the networks on simulated data from a finite elements solver on a variety of shapes and inhomogeneities. In contrast to previous works, we focus on the ability of the trained operator to generalize to previously unseen scenarios. Specifically, we test generalization to meshes with different shapes and superposition of solutions for a different number of inhomogeneities. We find that training on a diverse dataset with lots of variation in the finite element meshes is a key ingredient for achieving good generalization results in all cases. With this, we believe that GNNs can be used to learn solution operators that generalize over a range of properties and produce solutions much faster than a generic solver. Our dataset, which we make publicly available, can be used and extended to verify the robustness of these models under varying conditions.

The parameter space for any fixed architecture of feedforward ReLU neural networks serves as a proxy during training for the associated class of functions - but how faithful is this representation? It is known that many different parameter settings can determine the same function. Moreover, the degree of this redundancy is inhomogeneous: for some networks, the only symmetries are permutation of neurons in a layer and positive scaling of parameters at a neuron, while other networks admit additional hidden symmetries. In this work, we prove that, for any network architecture where no layer is narrower than the input, there exist parameter settings with no hidden symmetries. We also describe a number of mechanisms through which hidden symmetries can arise, and empirically approximate the functional dimension of different network architectures at initialization. These experiments indicate that the probability that a network has no hidden symmetries decreases towards 0 as depth increases, while increasing towards 1 as width and input dimension increase.

Neural networks have shown tremendous growth in recent years to solve numerous problems. Various types of neural networks have been introduced to deal with different types of problems. However, the main goal of any neural network is to transform the non-linearly separable input data into more linearly separable abstract features using a hierarchy of layers. These layers are combinations of linear and nonlinear functions. The most popular and common non-linearity layers are activation functions (AFs), such as Logistic Sigmoid, Tanh, ReLU, ELU, Swish and Mish. In this paper, a comprehensive overview and survey is presented for AFs in neural networks for deep learning. Different classes of AFs such as Logistic Sigmoid and Tanh based, ReLU based, ELU based, and Learning based are covered. Several characteristics of AFs such as output range, monotonicity, and smoothness are also pointed out. A performance comparison is also performed among 18 state-of-the-art AFs with different networks on different types of data. The insights of AFs are presented to benefit the researchers for doing further research and practitioners to select among different choices. The code used for experimental comparison is released at: https://github.com/shivram1987/ActivationFunctions.

Various optimal gradient-based algorithms have been developed for smooth nonconvex optimization. However, many nonconvex machine learning problems do not belong to the class of smooth functions and therefore the existing algorithms are sub-optimal. Instead, these problems have been shown to satisfy certain generalized-smooth conditions, which have not been well understood in the existing literature. In this paper, we propose a notion of alpha-symmetric generalized-smoothness that extends the existing notions and covers many important functions such as high-order polynomials and exponential functions. We study the fundamental properties and establish descent lemmas for the functions in this class. Then, to solve such a large class of nonconvex problems, we design a special deterministic normalized gradient descent algorithm that achieves the optimal iteration complexity O(epsilon^{-2}), and also prove that the popular SPIDER variance reduction algorithm achieves the optimal sample complexity O(epsilon^{-3}) in the stochastic setting. Our results show that solving generalized-smooth nonconvex problems is as efficient as solving smooth nonconvex problems.

In this paper, we consider a critical Grushin-type problem with double potentials. By applying the reduction argument and local Pohozaev identities, we construct a new family of solutions to this problem, which are concentrated at points lying on the top and the bottom circles of a cylinder.

We discuss the numerical solution of initial value problems for varepsilon^2,varphi''+a(x),varphi=0 in the highly oscillatory regime, i.e., with a(x)>0 and 0<varepsilonll 1. We analyze and implement an approximate solution based on the well-known WKB-ansatz. The resulting approximation error is of magnitude O(varepsilon^{N}) where N refers to the truncation order of the underlying asymptotic series. When the optimal truncation order N_{opt} is chosen, the error behaves like O(varepsilon^{-2}exp(-cvarepsilon^{-1})) with some c>0.

Lipschitz constants are connected to many properties of neural networks, such as robustness, fairness, and generalization. Existing methods for computing Lipschitz constants either produce relatively loose upper bounds or are limited to small networks. In this paper, we develop an efficient framework for computing the ell_infty local Lipschitz constant of a neural network by tightly upper bounding the norm of Clarke Jacobian via linear bound propagation. We formulate the computation of local Lipschitz constants with a linear bound propagation process on a high-order backward graph induced by the chain rule of Clarke Jacobian. To enable linear bound propagation, we derive tight linear relaxations for specific nonlinearities in Clarke Jacobian. This formulate unifies existing ad-hoc approaches such as RecurJac, which can be seen as a special case of ours with weaker relaxations. The bound propagation framework also allows us to easily borrow the popular Branch-and-Bound (BaB) approach from neural network verification to further tighten Lipschitz constants. Experiments show that on tiny models, our method produces comparable bounds compared to exact methods that cannot scale to slightly larger models; on larger models, our method efficiently produces tighter results than existing relaxed or naive methods, and our method scales to much larger practical models that previous works could not handle. We also demonstrate an application on provable monotonicity analysis. Code is available at https://github.com/shizhouxing/Local-Lipschitz-Constants.

Global stability of differentially rotating plasma is investigated using a generalized effective potential. We first, for a current-free system, obtain a general form of an effective potential in terms of the free energies of global curvature and gradients of rotation for non-axisymmetric disturbances. We then examine the stability of differentially rotating disks for several rotation profiles and present the associated effective potential for the onset of these instabilities in the MHD regime. In particular, results for global axisymmetric magnetorotational instability (MRI) as well as local and global non-axisymmetric modes are presented. The latter constitute two distinct non-axisymmetric modes, a high frequency local MRI and a global low-frequency non-axisymmetric mode (the magneto-curvature mode, introduced in Ebrahimi&Pharr, ApJ 2022), confined either between two Alfv\'enic resonances or an Alfv\'enic resonance and a boundary.

Large linear systems play an important role in high-energy theory, appearing in amplitude bootstraps and during integral reduction. This paper introduces FiniteFieldSolve, a general-purpose toolkit for exactly solving large linear systems over the rationals. The solver interfaces directly with Mathematica, is straightforward to install, and seamlessly replaces Mathematica's native solvers. In testing, FiniteFieldSolve is approximately two orders of magnitude faster than Mathematica and uses an order of magnitude less memory. The package also compares favorably against other public solvers in FiniteFieldSolve's intended use cases. As the name of the package suggests, solutions are obtained via well-known finite field methods. These methods suffer from introducing an inordinate number of modulo (or integer division) operations with respect to different primes. By automatically recompiling itself for each prime, FiniteFieldSolve converts the division operations into much faster combinations of instructions, dramatically improving performance. The technique of compiling the prime can be applied to any finite field solver, where the time savings will be solver dependent. The operation of the package is illustrated through a detailed example of an amplitude bootstrap.

We report an optical method of generating arbitrary polarization states by manipulating the thicknesses of a pair of uniaxial birefringent plates, the optical axes of which are set at a crossing angle of {\pi}/4. The method has the remarkable feature of being able to generate a distribution of arbitrary polarization states in a group of highly discrete spectra without spatially separating the individual spectral components. The target polarization-state distribution is obtained as an optimal solution through an exploration. Within a realistic exploration range, a sufficient number of near-optimal solutions are found. This property is also reproduced well by a concise model based on a distribution of exploration points on a Poincar\'e sphere, showing that the number of near-optimal solutions behaves according to a power law with respect to the number of spectral components of concern. As a typical example of an application, by applying this method to a set of phase-locked highly discrete spectra, we numerically demonstrate the continuous generation of a vector-like optical electric field waveform, the helicity of which is alternated within a single optical cycle in the time domain.

The success of deep learning is due in large part to our ability to solve certain massive non-convex optimization problems with relative ease. Though non-convex optimization is NP-hard, simple algorithms -- often variants of stochastic gradient descent -- exhibit surprising effectiveness in fitting large neural networks in practice. We argue that neural network loss landscapes often contain (nearly) a single basin after accounting for all possible permutation symmetries of hidden units a la Entezari et al. 2021. We introduce three algorithms to permute the units of one model to bring them into alignment with a reference model in order to merge the two models in weight space. This transformation produces a functionally equivalent set of weights that lie in an approximately convex basin near the reference model. Experimentally, we demonstrate the single basin phenomenon across a variety of model architectures and datasets, including the first (to our knowledge) demonstration of zero-barrier linear mode connectivity between independently trained ResNet models on CIFAR-10. Additionally, we identify intriguing phenomena relating model width and training time to mode connectivity. Finally, we discuss shortcomings of the linear mode connectivity hypothesis, including a counterexample to the single basin theory.

In this paper, we study the existence and uniqueness of solutions to the Euler equations with initial conditions that exhibit analytic regularity near the boundary and Sobolev regularity away from it. A key contribution of this work is the introduction of the diamond-analyticity framework, which captures the spatial decay of the analyticity radius in a structured manner, improving upon uniform analyticity approaches. We employ the Leray projection and a nonstandard mollification technique to demonstrate that the quotient between the imaginary and real parts of the analyticity radius remains unrestricted, thus extending the analyticity persistence results beyond traditional constraints. Our methodology combines analytic-Sobolev estimates with an iterative scheme which is nonstandard in the Cauchy-Kowalevskaya framework, ensuring rigorous control over the evolution of the solution. These results contribute to a deeper understanding of the interplay between analyticity and boundary effects in fluid equations. They might have implications for the study of the inviscid limit of the Navier-Stokes equations and the role of complex singularities in fluid dynamics.

Wider adoption of neural networks in many critical domains such as finance and healthcare is being hindered by the need to explain their predictions and to impose additional constraints on them. Monotonicity constraint is one of the most requested properties in real-world scenarios and is the focus of this paper. One of the oldest ways to construct a monotonic fully connected neural network is to constrain signs on its weights. Unfortunately, this construction does not work with popular non-saturated activation functions as it can only approximate convex functions. We show this shortcoming can be fixed by constructing two additional activation functions from a typical unsaturated monotonic activation function and employing each of them on the part of neurons. Our experiments show this approach of building monotonic neural networks has better accuracy when compared to other state-of-the-art methods, while being the simplest one in the sense of having the least number of parameters, and not requiring any modifications to the learning procedure or post-learning steps. Finally, we prove it can approximate any continuous monotone function on a compact subset of R^n.

The reverse derivative is a fundamental operation in machine learning and automatic differentiation. This paper gives a direct axiomatization of a category with a reverse derivative operation, in a similar style to that given by Cartesian differential categories for a forward derivative. Intriguingly, a category with a reverse derivative also has a forward derivative, but the converse is not true. In fact, we show explicitly what a forward derivative is missing: a reverse derivative is equivalent to a forward derivative with a dagger structure on its subcategory of linear maps. Furthermore, we show that these linear maps form an additively enriched category with dagger biproducts.

Elliptic partial differential equations (PDEs) are a major class of time-independent PDEs that play a key role in many scientific and engineering domains such as fluid dynamics, plasma physics, and solid mechanics. Recently, neural operators have emerged as a promising technique to solve elliptic PDEs more efficiently by directly mapping the input to solutions. However, existing networks typically cannot handle complex geometries and inhomogeneous boundary values present in the real world. Here we introduce Boundary-Embedded Neural Operators (BENO), a novel neural operator architecture that embeds the complex geometries and inhomogeneous boundary values into the solving of elliptic PDEs. Inspired by classical Green's function, BENO consists of two branches of Graph Neural Networks (GNNs) for interior source term and boundary values, respectively. Furthermore, a Transformer encoder maps the global boundary geometry into a latent vector which influences each message passing layer of the GNNs. We test our model extensively in elliptic PDEs with various boundary conditions. We show that all existing baseline methods fail to learn the solution operator. In contrast, our model, endowed with boundary-embedded architecture, outperforms state-of-the-art neural operators and strong baselines by an average of 60.96\%. Our source code can be found https://github.com/AI4Science-WestlakeU/beno.git.

Non-convex optimization plays a key role in a growing number of machine learning applications. This motivates the identification of specialized structure that enables sharper theoretical analysis. One such identified structure is quasar-convexity, a non-convex generalization of convexity that subsumes convex functions. Existing algorithms for minimizing quasar-convex functions in the stochastic setting have either high complexity or slow convergence, which prompts us to derive a new class of stochastic methods for optimizing smooth quasar-convex functions. We demonstrate that our algorithms have fast convergence and outperform existing algorithms on several examples, including the classical problem of learning linear dynamical systems. We also present a unified analysis of our newly proposed algorithms and a previously studied deterministic algorithm.

The numerical solution of partial differential equations (PDEs) is difficult, having led to a century of research so far. Recently, there have been pushes to build neural--numerical hybrid solvers, which piggy-backs the modern trend towards fully end-to-end learned systems. Most works so far can only generalize over a subset of properties to which a generic solver would be faced, including: resolution, topology, geometry, boundary conditions, domain discretization regularity, dimensionality, etc. In this work, we build a solver, satisfying these properties, where all the components are based on neural message passing, replacing all heuristically designed components in the computation graph with backprop-optimized neural function approximators. We show that neural message passing solvers representationally contain some classical methods, such as finite differences, finite volumes, and WENO schemes. In order to encourage stability in training autoregressive models, we put forward a method that is based on the principle of zero-stability, posing stability as a domain adaptation problem. We validate our method on various fluid-like flow problems, demonstrating fast, stable, and accurate performance across different domain topologies, equation parameters, discretizations, etc., in 1D and 2D.

We provide a full characterisation of all of the possible alternating group (A_n) equivariant neural networks whose layers are some tensor power of R^{n}. In particular, we find a basis of matrices for the learnable, linear, A_n-equivariant layer functions between such tensor power spaces in the standard basis of R^{n}. We also describe how our approach generalises to the construction of neural networks that are equivariant to local symmetries.

Magnitude of a finite metric space and the related notion of magnitude functions on metric spaces is an active area of research in algebraic topology. Magnitude originally arose in the context of biology, where it represents the number of effective species in an environment; when applied to a one-parameter family of metric spaces tX with scale parameter t, the magnitude captures much of the underlying geometry of the space. Prior work has mostly focussed on properties of magnitude in a global sense; in this paper we restrict the sets to finite subsets of Euclidean space and investigate its individual components. We give an explicit formula for the corrected inclusion-exclusion principle, and define a quantity associated with each point, called the moment which gives an intrinsic ordering to the points. We exploit this in order to form an algorithm which approximates the convex hull.

At initialization, artificial neural networks (ANNs) are equivalent to Gaussian processes in the infinite-width limit, thus connecting them to kernel methods. We prove that the evolution of an ANN during training can also be described by a kernel: during gradient descent on the parameters of an ANN, the network function f_theta (which maps input vectors to output vectors) follows the kernel gradient of the functional cost (which is convex, in contrast to the parameter cost) w.r.t. a new kernel: the Neural Tangent Kernel (NTK). This kernel is central to describe the generalization features of ANNs. While the NTK is random at initialization and varies during training, in the infinite-width limit it converges to an explicit limiting kernel and it stays constant during training. This makes it possible to study the training of ANNs in function space instead of parameter space. Convergence of the training can then be related to the positive-definiteness of the limiting NTK. We prove the positive-definiteness of the limiting NTK when the data is supported on the sphere and the non-linearity is non-polynomial. We then focus on the setting of least-squares regression and show that in the infinite-width limit, the network function f_theta follows a linear differential equation during training. The convergence is fastest along the largest kernel principal components of the input data with respect to the NTK, hence suggesting a theoretical motivation for early stopping. Finally we study the NTK numerically, observe its behavior for wide networks, and compare it to the infinite-width limit.

A mechanistic understanding of how MLPs do computation in deep neural networks remains elusive. Current interpretability work can extract features from hidden activations over an input dataset but generally cannot explain how MLP weights construct features. One challenge is that element-wise nonlinearities introduce higher-order interactions and make it difficult to trace computations through the MLP layer. In this paper, we analyze bilinear MLPs, a type of Gated Linear Unit (GLU) without any element-wise nonlinearity that nevertheless achieves competitive performance. Bilinear MLPs can be fully expressed in terms of linear operations using a third-order tensor, allowing flexible analysis of the weights. Analyzing the spectra of bilinear MLP weights using eigendecomposition reveals interpretable low-rank structure across toy tasks, image classification, and language modeling. We use this understanding to craft adversarial examples, uncover overfitting, and identify small language model circuits directly from the weights alone. Our results demonstrate that bilinear layers serve as an interpretable drop-in replacement for current activation functions and that weight-based interpretability is viable for understanding deep-learning models.

Fully-connected deep neural networks with weights initialized from independent Gaussian distributions can be tuned to criticality, which prevents the exponential growth or decay of signals propagating through the network. However, such networks still exhibit fluctuations that grow linearly with the depth of the network, which may impair the training of networks with width comparable to depth. We show analytically that rectangular networks with tanh activations and weights initialized from the ensemble of orthogonal matrices have corresponding preactivation fluctuations which are independent of depth, to leading order in inverse width. Moreover, we demonstrate numerically that, at initialization, all correlators involving the neural tangent kernel (NTK) and its descendants at leading order in inverse width -- which govern the evolution of observables during training -- saturate at a depth of sim 20, rather than growing without bound as in the case of Gaussian initializations. We speculate that this structure preserves finite-width feature learning while reducing overall noise, thus improving both generalization and training speed. We provide some experimental justification by relating empirical measurements of the NTK to the superior performance of deep nonlinear orthogonal networks trained under full-batch gradient descent on the MNIST and CIFAR-10 classification tasks.

In this paper, we find a sample complexity bound for learning a simplex from noisy samples. Assume a dataset of size n is given which includes i.i.d. samples drawn from a uniform distribution over an unknown simplex in R^K, where samples are assumed to be corrupted by a multi-variate additive Gaussian noise of an arbitrary magnitude. We prove the existence of an algorithm that with high probability outputs a simplex having a ell_2 distance of at most varepsilon from the true simplex (for any varepsilon>0). Also, we theoretically show that in order to achieve this bound, it is sufficient to have ngeleft(K^2/varepsilon^2right)e^{Omegaleft(K/SNR^2right)} samples, where SNR stands for the signal-to-noise ratio. This result solves an important open problem and shows as long as SNRgeOmegaleft(K^{1/2}right), the sample complexity of the noisy regime has the same order to that of the noiseless case. Our proofs are a combination of the so-called sample compression technique in ashtiani2018nearly, mathematical tools from high-dimensional geometry, and Fourier analysis. In particular, we have proposed a general Fourier-based technique for recovery of a more general class of distribution families from additive Gaussian noise, which can be further used in a variety of other related problems.

We propose an evolution strategies-based algorithm for estimating gradients in unrolled computation graphs, called ES-Single. Similarly to the recently-proposed Persistent Evolution Strategies (PES), ES-Single is unbiased, and overcomes chaos arising from recursive function applications by smoothing the meta-loss landscape. ES-Single samples a single perturbation per particle, that is kept fixed over the course of an inner problem (e.g., perturbations are not re-sampled for each partial unroll). Compared to PES, ES-Single is simpler to implement and has lower variance: the variance of ES-Single is constant with respect to the number of truncated unrolls, removing a key barrier in applying ES to long inner problems using short truncations. We show that ES-Single is unbiased for quadratic inner problems, and demonstrate empirically that its variance can be substantially lower than that of PES. ES-Single consistently outperforms PES on a variety of tasks, including a synthetic benchmark task, hyperparameter optimization, training recurrent neural networks, and training learned optimizers.

We develop a spacetime neural network method with second order optimization for solving quantum dynamics from the high dimensional Schr\"{o}dinger equation. In contrast to the standard iterative first order optimization and the time-dependent variational principle, our approach utilizes the implicit mid-point method and generates the solution for all spatial and temporal values simultaneously after optimization. We demonstrate the method in the Schr\"{o}dinger equation with a self-normalized autoregressive spacetime neural network construction. Future explorations for solving different high dimensional differential equations are discussed.

We prove rich algebraic structures of the solution space for 2-layer neural networks with quadratic activation and L_2 loss, trained on reasoning tasks in Abelian group (e.g., modular addition). Such a rich structure enables analytical construction of global optimal solutions from partial solutions that only satisfy part of the loss, despite its high nonlinearity. We coin the framework as CoGO (Composing Global Optimizers). Specifically, we show that the weight space over different numbers of hidden nodes of the 2-layer network is equipped with a semi-ring algebraic structure, and the loss function to be optimized consists of monomial potentials, which are ring homomorphism, allowing partial solutions to be composed into global ones by ring addition and multiplication. Our experiments show that around 95% of the solutions obtained by gradient descent match exactly our theoretical constructions. Although the global optimizers constructed only required a small number of hidden nodes, our analysis on gradient dynamics shows that over-parameterization asymptotically decouples training dynamics and is beneficial. We further show that training dynamics favors simpler solutions under weight decay, and thus high-order global optimizers such as perfect memorization are unfavorable.

We present Neural Spectral Methods, a technique to solve parametric Partial Differential Equations (PDEs), grounded in classical spectral methods. Our method uses orthogonal bases to learn PDE solutions as mappings between spectral coefficients. In contrast to current machine learning approaches which enforce PDE constraints by minimizing the numerical quadrature of the residuals in the spatiotemporal domain, we leverage Parseval's identity and introduce a new training strategy through a spectral loss. Our spectral loss enables more efficient differentiation through the neural network, and substantially reduces training complexity. At inference time, the computational cost of our method remains constant, regardless of the spatiotemporal resolution of the domain. Our experimental results demonstrate that our method significantly outperforms previous machine learning approaches in terms of speed and accuracy by one to two orders of magnitude on multiple different problems. When compared to numerical solvers of the same accuracy, our method demonstrates a 10times increase in performance speed.

In contrast to entropy, which increases monotonically, the "complexity" or "interestingness" of closed systems seems intuitively to increase at first and then decrease as equilibrium is approached. For example, our universe lacked complex structures at the Big Bang and will also lack them after black holes evaporate and particles are dispersed. This paper makes an initial attempt to quantify this pattern. As a model system, we use a simple, two-dimensional cellular automaton that simulates the mixing of two liquids ("coffee" and "cream"). A plausible complexity measure is then the Kolmogorov complexity of a coarse-grained approximation of the automaton's state, which we dub the "apparent complexity." We study this complexity measure, and show analytically that it never becomes large when the liquid particles are non-interacting. By contrast, when the particles do interact, we give numerical evidence that the complexity reaches a maximum comparable to the "coffee cup's" horizontal dimension. We raise the problem of proving this behavior analytically.

We present a web-based software tool, the Virtual Quantum Optics Laboratory (VQOL), that may be used for designing and executing realistic simulations of quantum optics experiments. A graphical user interface allows one to rapidly build and configure a variety of different optical experiments, while the runtime environment provides unique capabilities for visualization and analysis. All standard linear optical components are available as well as sources of thermal, coherent, and entangled Gaussian states. A unique aspect of VQOL is the introduction of non-Gaussian measurements using detectors modeled as deterministic devices that "click" when the amplitude of the light falls above a given threshold. We describe the underlying theoretical models and provide several illustrative examples. We find that VQOL provides a a faithful representation of many experimental quantum optics phenomena and may serve as both a useful instructional tool for students as well as a valuable research tool for practitioners.

We design a physics-aware auto-encoder to specifically reduce the dimensionality of solutions arising from convection-dominated nonlinear physical systems. Although existing nonlinear manifold learning methods seem to be compelling tools to reduce the dimensionality of data characterized by a large Kolmogorov n-width, they typically lack a straightforward mapping from the latent space to the high-dimensional physical space. Moreover, the realized latent variables are often hard to interpret. Therefore, many of these methods are often dismissed in the reduced order modeling of dynamical systems governed by the partial differential equations (PDEs). Accordingly, we propose an auto-encoder type nonlinear dimensionality reduction algorithm. The unsupervised learning problem trains a diffeomorphic spatio-temporal grid, that registers the output sequence of the PDEs on a non-uniform parameter/time-varying grid, such that the Kolmogorov n-width of the mapped data on the learned grid is minimized. We demonstrate the efficacy and interpretability of our approach to separate convection/advection from diffusion/scaling on various manufactured and physical systems.

We present a general framework for symmetrizing an arbitrary neural-network architecture and making it equivariant with respect to a given group. We build upon the proposals of Kim et al. (2023); Kaba et al. (2023) for symmetrization, and improve them by replacing their conversion of neural features into group representations, with an optimization whose loss intuitively measures the distance between group orbits. This change makes our approach applicable to a broader range of matrix groups, such as the Lorentz group O(1, 3), than these two proposals. We experimentally show our method's competitiveness on the SO(2) image classification task, and also its increased generality on the task with O(1, 3). Our implementation will be made accessible at https://github.com/tiendatnguyen-vision/Orbit-symmetrize.

Multiobjective optimization plays an increasingly important role in modern applications, where several criteria are often of equal importance. The task in multiobjective optimization and multiobjective optimal control is therefore to compute the set of optimal compromises (the Pareto set) between the conflicting objectives. The advances in algorithms and the increasing interest in Pareto-optimal solutions have led to a wide range of new applications related to optimal and feedback control - potentially with non-smoothness both on the level of the objectives or in the system dynamics. This results in new challenges such as dealing with expensive models (e.g., governed by partial differential equations (PDEs)) and developing dedicated algorithms handling the non-smoothness. Since in contrast to single-objective optimization, the Pareto set generally consists of an infinite number of solutions, the computational effort can quickly become challenging, which is particularly problematic when the objectives are costly to evaluate or when a solution has to be presented very quickly. This article gives an overview of recent developments in the field of multiobjective optimization of non-smooth PDE-constrained problems. In particular we report on the advances achieved within Project 2 "Multiobjective Optimization of Non-Smooth PDE-Constrained Problems - Switches, State Constraints and Model Order Reduction" of the DFG Priority Programm 1962 "Non-smooth and Complementarity-based Distributed Parameter Systems: Simulation and Hierarchical Optimization".

We study the problem of convergence to a stationary point in zero-sum games. We propose competitive gradient optimization (CGO ), a gradient-based method that incorporates the interactions between the two players in zero-sum games for optimization updates. We provide continuous-time analysis of CGO and its convergence properties while showing that in the continuous limit, CGO predecessors degenerate to their gradient descent ascent (GDA) variants. We provide a rate of convergence to stationary points and further propose a generalized class of alpha-coherent function for which we provide convergence analysis. We show that for strictly alpha-coherent functions, our algorithm convergences to a saddle point. Moreover, we propose optimistic CGO (OCGO), an optimistic variant, for which we show convergence rate to saddle points in alpha-coherent class of functions.

This paper explores the expressive power of deep neural networks through the framework of function compositions. We demonstrate that the repeated compositions of a single fixed-size ReLU network exhibit surprising expressive power, despite the limited expressive capabilities of the individual network itself. Specifically, we prove by construction that L_2circ g^{circ r}circ mathcal{L}_1 can approximate 1-Lipschitz continuous functions on [0,1]^d with an error O(r^{-1/d}), where g is realized by a fixed-size ReLU network, mathcal{L}_1 and L_2 are two affine linear maps matching the dimensions, and g^{circ r} denotes the r-times composition of g. Furthermore, we extend such a result to generic continuous functions on [0,1]^d with the approximation error characterized by the modulus of continuity. Our results reveal that a continuous-depth network generated via a dynamical system has immense approximation power even if its dynamics function is time-independent and realized by a fixed-size ReLU network.

We present a novel deep learning approach to approximate the solution of large, sparse, symmetric, positive-definite linear systems of equations. These systems arise from many problems in applied science, e.g., in numerical methods for partial differential equations. Algorithms for approximating the solution to these systems are often the bottleneck in problems that require their solution, particularly for modern applications that require many millions of unknowns. Indeed, numerical linear algebra techniques have been investigated for many decades to alleviate this computational burden. Recently, data-driven techniques have also shown promise for these problems. Motivated by the conjugate gradients algorithm that iteratively selects search directions for minimizing the matrix norm of the approximation error, we design an approach that utilizes a deep neural network to accelerate convergence via data-driven improvement of the search directions. Our method leverages a carefully chosen convolutional network to approximate the action of the inverse of the linear operator up to an arbitrary constant. We train the network using unsupervised learning with a loss function equal to the L^2 difference between an input and the system matrix times the network evaluation, where the unspecified constant in the approximate inverse is accounted for. We demonstrate the efficacy of our approach on spatially discretized Poisson equations with millions of degrees of freedom arising in computational fluid dynamics applications. Unlike state-of-the-art learning approaches, our algorithm is capable of reducing the linear system residual to a given tolerance in a small number of iterations, independent of the problem size. Moreover, our method generalizes effectively to various systems beyond those encountered during training.

Stochastic Gradient Descent (SGD) stands as a cornerstone optimization algorithm with proven real-world empirical successes but relatively limited theoretical understanding. Recent research has illuminated a key factor contributing to its practical efficacy: the implicit regularization it instigates. Several studies have investigated the linear stability property of SGD in the vicinity of a stationary point as a predictive proxy for sharpness and generalization error in overparameterized neural networks (Wu et al., 2022; Jastrzebski et al., 2019; Cohen et al., 2021). In this paper, we delve deeper into the relationship between linear stability and sharpness. More specifically, we meticulously delineate the necessary and sufficient conditions for linear stability, contingent on hyperparameters of SGD and the sharpness at the optimum. Towards this end, we introduce a novel coherence measure of the loss Hessian that encapsulates pertinent geometric properties of the loss function that are relevant to the linear stability of SGD. It enables us to provide a simplified sufficient condition for identifying linear instability at an optimum. Notably, compared to previous works, our analysis relies on significantly milder assumptions and is applicable for a broader class of loss functions than known before, encompassing not only mean-squared error but also cross-entropy loss.

The asymptotically precise estimation of the generalization of kernel methods has recently received attention due to the parallels between neural networks and their associated kernels. However, prior works derive such estimates for training by kernel ridge regression (KRR), whereas neural networks are typically trained with gradient descent (GD). In the present work, we consider the training of kernels with a family of spectral algorithms specified by profile h(lambda), and including KRR and GD as special cases. Then, we derive the generalization error as a functional of learning profile h(lambda) for two data models: high-dimensional Gaussian and low-dimensional translation-invariant model. Under power-law assumptions on the spectrum of the kernel and target, we use our framework to (i) give full loss asymptotics for both noisy and noiseless observations (ii) show that the loss localizes on certain spectral scales, giving a new perspective on the KRR saturation phenomenon (iii) conjecture, and demonstrate for the considered data models, the universality of the loss w.r.t. non-spectral details of the problem, but only in case of noisy observation.

We investigate a primal-dual (PD) method for the saddle point problem (SPP) that uses a linear approximation of the primal function instead of the standard proximal step, resulting in a linearized PD (LPD) method. For convex-strongly concave SPP, we observe that the LPD method has a suboptimal dependence on the Lipschitz constant of the primal function. To fix this issue, we combine features of Accelerated Gradient Descent with the LPD method resulting in a single-loop Accelerated Linearized Primal-Dual (ALPD) method. ALPD method achieves the optimal gradient complexity when the SPP has a semi-linear coupling function. We also present an inexact ALPD method for SPPs with a general nonlinear coupling function that maintains the optimal gradient evaluations of the primal parts and significantly improves the gradient evaluations of the coupling term compared to the ALPD method. We verify our findings with numerical experiments.

Riemannian diffusion models draw inspiration from standard Euclidean space diffusion models to learn distributions on general manifolds. Unfortunately, the additional geometric complexity renders the diffusion transition term inexpressible in closed form, so prior methods resort to imprecise approximations of the score matching training objective that degrade performance and preclude applications in high dimensions. In this work, we reexamine these approximations and propose several practical improvements. Our key observation is that most relevant manifolds are symmetric spaces, which are much more amenable to computation. By leveraging and combining various ans\"{a}tze, we can quickly compute relevant quantities to high precision. On low dimensional datasets, our correction produces a noticeable improvement, allowing diffusion to compete with other methods. Additionally, we show that our method enables us to scale to high dimensional tasks on nontrivial manifolds. In particular, we model QCD densities on SU(n) lattices and contrastively learned embeddings on high dimensional hyperspheres.

Diffusion models have been recently studied as powerful generative inverse problem solvers, owing to their high quality reconstructions and the ease of combining existing iterative solvers. However, most works focus on solving simple linear inverse problems in noiseless settings, which significantly under-represents the complexity of real-world problems. In this work, we extend diffusion solvers to efficiently handle general noisy (non)linear inverse problems via approximation of the posterior sampling. Interestingly, the resulting posterior sampling scheme is a blended version of diffusion sampling with the manifold constrained gradient without a strict measurement consistency projection step, yielding a more desirable generative path in noisy settings compared to the previous studies. Our method demonstrates that diffusion models can incorporate various measurement noise statistics such as Gaussian and Poisson, and also efficiently handle noisy nonlinear inverse problems such as Fourier phase retrieval and non-uniform deblurring. Code available at https://github.com/DPS2022/diffusion-posterior-sampling

Heterogeneity and comorbidity are two interwoven challenges associated with various healthcare problems that greatly hampered research on developing effective treatment and understanding of the underlying neurobiological mechanism. Very few studies have been conducted to investigate heterogeneous causal effects (HCEs) in graphical contexts due to the lack of statistical methods. To characterize this heterogeneity, we first conceptualize heterogeneous causal graphs (HCGs) by generalizing the causal graphical model with confounder-based interactions and multiple mediators. Such confounders with an interaction with the treatment are known as moderators. This allows us to flexibly produce HCGs given different moderators and explicitly characterize HCEs from the treatment or potential mediators on the outcome. We establish the theoretical forms of HCEs and derive their properties at the individual level in both linear and nonlinear models. An interactive structural learning is developed to estimate the complex HCGs and HCEs with confidence intervals provided. Our method is empirically justified by extensive simulations and its practical usefulness is illustrated by exploring causality among psychiatric disorders for trauma survivors.

We show that deep neural networks (DNNs) can efficiently learn any composition of functions with bounded F_{1}-norm, which allows DNNs to break the curse of dimensionality in ways that shallow networks cannot. More specifically, we derive a generalization bound that combines a covering number argument for compositionality, and the F_{1}-norm (or the related Barron norm) for large width adaptivity. We show that the global minimizer of the regularized loss of DNNs can fit for example the composition of two functions f^{*}=hcirc g from a small number of observations, assuming g is smooth/regular and reduces the dimensionality (e.g. g could be the modulo map of the symmetries of f^{*}), so that h can be learned in spite of its low regularity. The measures of regularity we consider is the Sobolev norm with different levels of differentiability, which is well adapted to the F_{1} norm. We compute scaling laws empirically and observe phase transitions depending on whether g or h is harder to learn, as predicted by our theory.

Let (M omega) be a two dimensional symplectic manifold, phi: M to M a symplectomorphism with hyperbolic fixed point x and transversely intersecting stable and unstable manifolds W^s(phi, x) cap W^u(phi, x)=:H(phi, x). The intersection points are called homoclinic points, and the stable and unstable manifold are in this situation Lagrangian submanifolds. For this Lagrangian intersection problem with its infinite number of intersection points and wild oscillation behavior, we first define a Floer homology generated by finite sets of so-called contractible homoclinic points. This generalizes very significantly the Floer homologies generated by (semi)primary points defined by us in earlier works. Nevertheless these Floer homologies only consider quite `local' aspects of W^s(phi, x) cap W^u(phi, x) since their generator sets are finite, but the number of all contractible homoclinic points is infinite. To overcome this issue, we construct a direct limit of these `local' homoclinic Floer homologies over suitable index sets. These direct limits thus accumulate the information gathered by the finitely generated local' homoclinic Floer homologies.