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Aug 7

A Neural Network Perturbation Theory Based on the Born Series

Deep Learning using the eponymous deep neural networks (DNNs) has become an attractive approach towards various data-based problems of theoretical physics in the past decade. There has been a clear trend to deeper architectures containing increasingly more powerful and involved layers. Contrarily, Taylor coefficients of DNNs still appear mainly in the light of interpretability studies, where they are computed at most to first order. However, especially in theoretical physics numerous problems benefit from accessing higher orders, as well. This gap motivates a general formulation of neural network (NN) Taylor expansions. Restricting our analysis to multilayer perceptrons (MLPs) and introducing quantities we refer to as propagators and vertices, both depending on the MLP's weights and biases, we establish a graph-theoretical approach. Similarly to Feynman rules in quantum field theories, we can systematically assign diagrams containing propagators and vertices to the corresponding partial derivative. Examining this approach for S-wave scattering lengths of shallow potentials, we observe NNs to adapt their derivatives mainly to the leading order of the target function's Taylor expansion. To circumvent this problem, we propose an iterative NN perturbation theory. During each iteration we eliminate the leading order, such that the next-to-leading order can be faithfully learned during the subsequent iteration. After performing two iterations, we find that the first- and second-order Born terms are correctly adapted during the respective iterations. Finally, we combine both results to find a proxy that acts as a machine-learned second-order Born approximation.

  • 2 authors
·
Sep 7, 2020

Well-Posedness of a Coupled Brinkman--Biofilm--Nutrient System with Volume-Fraction Constraints

We investigate a coupled system of partial differential equations modeling the interaction between Brinkman flow, biofilm evolution, and nutrient transport in a porous medium. The model captures the mutual influence between the fluid velocity and the biofilm through drag and diffusion coefficients that depend on the local biofilm volume fraction. A hard constraint on the admissible range of the biofilm fraction is incorporated through the subdifferential of an indicator functional, which leads naturally to an evolution variational inequality formulation for the biofilm dynamics. Assuming standard coercivity, ellipticity, and growth conditions on the model coefficients and reaction terms, we prove the global-in-time existence of weak solutions. The analysis relies on a decomposition of the system into three interconnected subproblems: the Brinkman equation with a fixed biofilm profile, the constrained biofilm evolution treated through maximal monotone operator theory, and the nutrient equation viewed as a semilinear parabolic problem. These components are then coupled through a Leray--Schauder type fixed-point argument, with the passage to the limit justified by Aubin--Lions and Simon compactness results. We further establish the nonnegativity of the nutrient concentration under a natural quasi-positivity assumption on the reaction term. Finally, we provide conditional uniqueness results for weak solutions in two spatial dimensions under additional smallness assumptions.

  • 2 authors
·
Jun 30

A Numerical Realization of Suzuki's Weil-Quadratic-Form Operator: The Archimedean Spectral Law, its Universality, and an Operator Form of Weil's Positivity Criterion

This paper presents the first numerical realization of Suzuki's Weil-Quadratic-Form operator, a candidate for the Hilbert--Pólya program linking spectral positivity to the Riemann Hypothesis (RH). Suzuki's 2026 construction was purely theoretical; here, the operator is instantiated via P1 finite-element discretization and Richardson extrapolation. Key results include: (R1) In the prime-free regime, the spectrum follows a closed Archimedean law A_k(a) = log(1/a) + log(k-2) + B_0 + O(a), with B_0 = log q - 2log 2, confirmed to 30-digit precision. (R2) A Mellin double-pole argument proves the head coefficient B(ν) and shows B_0 depends only on the conductor q, independent of the Archimedean parameter. (R2b) The degree d of an L-function appears directly as the logarithmic slope of the spectrum. (R3) Total spectral intensity follows the prime number theorem, S(a) sim (2a)^3/6. (R4) Nontrivial zeros are not eigenvalues but occur in the explicit-formula error term of the prime symbol. (R5) The best-match line σ^*(a) descends toward the critical line. (R6) Weil's positivity criterion is realized in operator form: bounded residual growth corresponds to all zeros on the line, while an injected off-line zero causes exponential blow-up. (R7) The lowest eigenvalue λ_1(a) is strictly positive, decays superexponentially, and passes smoothly through the first prime threshold. (R8) The characteristic function W(a,0;z) is computed for the first time, with all zeros confirmed real. (R9) Indirect traces of GUE statistics appear in the moment structure, even where direct detection is blocked. The authors emphasize that this work does not prove RH. All results are Archimedean and universal, with significance lying in the faithful numerical realization of classical identities rather than new arithmetic.

  • 7 authors
·
Jul 22

Extensions of Schoen--Simon--Yau and Schoen--Simon theorems via iteration à la De Giorgi

We give an alternative proof of the Schoen--Simon--Yau curvature estimates and associated Bernstein-type theorems (1975), and extend the original result by including the case of 6-dimensional (stable minimal) immersions. The key step is an ε-regularity theorem, that assumes smallness of the scale-invariant L^2 norm of the second fundamental form. Further, we obtain a graph description, in the Lipschitz multi-valued sense, for any stable minimal immersion of dimension ngeq 2, that may have a singular set Σ of locally finite H^{n-2}-measure, and that is weakly close to a hyperplane. (In fact, if H^{n-2}(Σ)=0, the conclusion is strengthened to a union of smooth graphs.) This follows directly from an ε-regularity theorem, that assumes smallness of the scale-invariant L^2 tilt-excess (verified when the hypersurface is weakly close to a hyperplane). Specialising the multi-valued decomposition to the case of embeddings, we recover the Schoen--Simon theorem (1981). In both ε-regularity theorems the relevant quantity (respectively, length of the second fundamental form and tilt function) solves a non-linear PDE on the immersed minimal hypersurface. The proof is carried out intrinsically (without linearising the PDE) by implementing an iteration method à la De Giorgi (from the linear De Giorgi--Nash--Moser theory). Stability implies estimates (intrinsic weak Caccioppoli inequalities) that make the iteration effective despite the non-linear framework. (In both ε-regularity theorems the method gives explicit constants that quantify the required smallness.)

  • 1 authors
·
Sep 11, 2025

MLE convergence speed to information projection of exponential family: Criterion for model dimension and sample size -- complete proof version--

For a parametric model of distributions, the closest distribution in the model to the true distribution located outside the model is considered. Measuring the closeness between two distributions with the Kullback-Leibler (K-L) divergence, the closest distribution is called the "information projection." The estimation risk of the maximum likelihood estimator (MLE) is defined as the expectation of K-L divergence between the information projection and the predictive distribution with plugged-in MLE. Here, the asymptotic expansion of the risk is derived up to n^{-2}-order, and the sufficient condition on the risk for the Bayes error rate between the true distribution and the information projection to be lower than a specified value is investigated. Combining these results, the "p-n criterion" is proposed, which determines whether the MLE is sufficiently close to the information projection for the given model and sample. In particular, the criterion for an exponential family model is relatively simple and can be used for a complex model with no explicit form of normalizing constant. This criterion can constitute a solution to the sample size or model acceptance problem. Use of the p-n criteria is demonstrated for two practical datasets. The relationship between the results and information criteria is also studied.

  • 1 authors
·
May 19, 2021

Identifiability in Two-Layer Sparse Matrix Factorization

Sparse matrix factorization is the problem of approximating a matrix Z by a product of J sparse factors X^{(J)} X^{(J-1)} ldots X^{(1)}. This paper focuses on identifiability issues that appear in this problem, in view of better understanding under which sparsity constraints the problem is well-posed. We give conditions under which the problem of factorizing a matrix into two sparse factors admits a unique solution, up to unavoidable permutation and scaling equivalences. Our general framework considers an arbitrary family of prescribed sparsity patterns, allowing us to capture more structured notions of sparsity than simply the count of nonzero entries. These conditions are shown to be related to essential uniqueness of exact matrix decomposition into a sum of rank-one matrices, with structured sparsity constraints. In particular, in the case of fixed-support sparse matrix factorization, we give a general sufficient condition for identifiability based on rank-one matrix completability, and we derive from it a completion algorithm that can verify if this sufficient condition is satisfied, and recover the entries in the two sparse factors if this is the case. A companion paper further exploits these conditions to derive identifiability properties and theoretically sound factorization methods for multi-layer sparse matrix factorization with support constraints associated to some well-known fast transforms such as the Hadamard or the Discrete Fourier Transforms.

  • 3 authors
·
Nov 16, 2021

Beyond First-Order Tweedie: Solving Inverse Problems using Latent Diffusion

Sampling from the posterior distribution poses a major computational challenge in solving inverse problems using latent diffusion models. Common methods rely on Tweedie's first-order moments, which are known to induce a quality-limiting bias. Existing second-order approximations are impractical due to prohibitive computational costs, making standard reverse diffusion processes intractable for posterior sampling. This paper introduces Second-order Tweedie sampler from Surrogate Loss (STSL), a novel sampler that offers efficiency comparable to first-order Tweedie with a tractable reverse process using second-order approximation. Our theoretical results reveal that the second-order approximation is lower bounded by our surrogate loss that only requires O(1) compute using the trace of the Hessian, and by the lower bound we derive a new drift term to make the reverse process tractable. Our method surpasses SoTA solvers PSLD and P2L, achieving 4X and 8X reduction in neural function evaluations, respectively, while notably enhancing sampling quality on FFHQ, ImageNet, and COCO benchmarks. In addition, we show STSL extends to text-guided image editing and addresses residual distortions present from corrupted images in leading text-guided image editing methods. To our best knowledge, this is the first work to offer an efficient second-order approximation in solving inverse problems using latent diffusion and editing real-world images with corruptions.

  • 6 authors
·
Dec 1, 2023 3

Gradient-Normalized Smoothness for Optimization with Approximate Hessians

In this work, we develop new optimization algorithms that use approximate second-order information combined with the gradient regularization technique to achieve fast global convergence rates for both convex and non-convex objectives. The key innovation of our analysis is a novel notion called Gradient-Normalized Smoothness, which characterizes the maximum radius of a ball around the current point that yields a good relative approximation of the gradient field. Our theory establishes a natural intrinsic connection between Hessian approximation and the linearization of the gradient. Importantly, Gradient-Normalized Smoothness does not depend on the specific problem class of the objective functions, while effectively translating local information about the gradient field and Hessian approximation into the global behavior of the method. This new concept equips approximate second-order algorithms with universal global convergence guarantees, recovering state-of-the-art rates for functions with H\"older-continuous Hessians and third derivatives, quasi-self-concordant functions, as well as smooth classes in first-order optimization. These rates are achieved automatically and extend to broader classes, such as generalized self-concordant functions. We demonstrate direct applications of our results for global linear rates in logistic regression and softmax problems with approximate Hessians, as well as in non-convex optimization using Fisher and Gauss-Newton approximations.

  • 3 authors
·
Jun 16, 2025

Generating Private Synthetic Data with Genetic Algorithms

We study the problem of efficiently generating differentially private synthetic data that approximate the statistical properties of an underlying sensitive dataset. In recent years, there has been a growing line of work that approaches this problem using first-order optimization techniques. However, such techniques are restricted to optimizing differentiable objectives only, severely limiting the types of analyses that can be conducted. For example, first-order mechanisms have been primarily successful in approximating statistical queries only in the form of marginals for discrete data domains. In some cases, one can circumvent such issues by relaxing the task's objective to maintain differentiability. However, even when possible, these approaches impose a fundamental limitation in which modifications to the minimization problem become additional sources of error. Therefore, we propose Private-GSD, a private genetic algorithm based on zeroth-order optimization heuristics that do not require modifying the original objective. As a result, it avoids the aforementioned limitations of first-order optimization. We empirically evaluate Private-GSD against baseline algorithms on data derived from the American Community Survey across a variety of statistics--otherwise known as statistical queries--both for discrete and real-valued attributes. We show that Private-GSD outperforms the state-of-the-art methods on non-differential queries while matching accuracy in approximating differentiable ones.

  • 4 authors
·
Jun 5, 2023

DeepONet: Learning nonlinear operators for identifying differential equations based on the universal approximation theorem of operators

While it is widely known that neural networks are universal approximators of continuous functions, a less known and perhaps more powerful result is that a neural network with a single hidden layer can approximate accurately any nonlinear continuous operator. This universal approximation theorem is suggestive of the potential application of neural networks in learning nonlinear operators from data. However, the theorem guarantees only a small approximation error for a sufficient large network, and does not consider the important optimization and generalization errors. To realize this theorem in practice, we propose deep operator networks (DeepONets) to learn operators accurately and efficiently from a relatively small dataset. A DeepONet consists of two sub-networks, one for encoding the input function at a fixed number of sensors x_i, i=1,dots,m (branch net), and another for encoding the locations for the output functions (trunk net). We perform systematic simulations for identifying two types of operators, i.e., dynamic systems and partial differential equations, and demonstrate that DeepONet significantly reduces the generalization error compared to the fully-connected networks. We also derive theoretically the dependence of the approximation error in terms of the number of sensors (where the input function is defined) as well as the input function type, and we verify the theorem with computational results. More importantly, we observe high-order error convergence in our computational tests, namely polynomial rates (from half order to fourth order) and even exponential convergence with respect to the training dataset size.

  • 3 authors
·
Oct 7, 2019

Sampling and Identity-Testing Without Approximate Tensorization of Entropy

Certain tasks in high-dimensional statistics become easier when the underlying distribution satisfies a local-to-global property called approximate tensorization of entropy (ATE). For example, the Glauber dynamics Markov chain of an ATE distribution mixes fast and can produce approximate samples in a small amount of time, since such a distribution satisfies a modified log-Sobolev inequality. Moreover, identity-testing for an ATE distribution requires few samples if the tester is given coordinate conditional access to the unknown distribution, as shown by Blanca, Chen, Štefankovič, and Vigoda (COLT 2023). A natural class of distributions that do not satisfy ATE consists of mixtures of (few) distributions that do satisfy ATE. We study the complexity of identity-testing and sampling for these distributions. Our main results are the following: 1. We show fast mixing of Glauber dynamics from a data-based initialization, with optimal sample complexity, for mixtures of distributions satisfying modified log-Sobolev inequalities. This extends work of Huang, Koehler, Lee, Mohanty, Rajaraman, Vuong, and Wu (STOC 2025, COLT 2025) for mixtures of distributions satisfying Poincaré inequalities. 2. Answering an open question posed by Blanca et al., we give efficient identity-testers for mixtures of ATE distributions in the coordinate-conditional sampling access model. We also give some simplifications and improvements to the original algorithm of Blanca et al.

  • 4 authors
·
Jun 29, 2025

Solve for the Hyperparameter, Skip the Search: Kolmogorov-Optimal Scaling Laws for Spline Regression

Hyperparameter tuning almost always means search: fit the model at every value on a grid, score each by cross-validation, and keep the winner. For spline regression that search is unnecessary. The optimal resolution can be solved for in closed form, to the accuracy an exhaustive search reaches, at a fraction of the compute. Three ingredients make this possible: classical approximation theory pins the squared bias to a known power of the resolution G, exactly the Kolmogorov n-width of the smoothness class; the basis dimension is an explicit polynomial in G; and leave-one-out error follows from a single fit via the PRESS identity. Balancing the two known curves gives the minimizer analytically. We extend this calculus to many coordinates by replacing ambient input dimension with interaction order, the number of active low-order components in an ANOVA decomposition, yielding a scaling law in which the optimal resolution and error are power functions of the effective density (sample size per active component), with input dimension absent from the exponent. The law becomes an algorithm. KORE (Kolmogorov-optimal Order-aware Resolution Estimation) fits two pilot resolutions, solves a leverage-calibrated 2x2 system for the bias and noise scales, and evaluates the closed-form plug-in resolution with a tiny leave-one-out certificate: about a dozen fits instead of a full grid sweep, with a consistency guarantee as the sample grows. Across additive and sparse pairwise targets up to 80 input dimensions, KORE matches exhaustive 3-fold cross-validation and the full classical ladder (GCV, Mallows' Cp, AIC, BIC) while fitting roughly 8x fewer models; on 36 real tabular datasets it ranks first among 21 methods in accuracy per unit of compute, ahead of tuned boosters and kernel machines. When complexity lives in low interaction order, solving for the resolution beats searching for it.

  • 2 authors
·
Jun 21

Fréchet Cumulative Covariance Net for Deep Nonlinear Sufficient Dimension Reduction with Random Objects

Nonlinear sufficient dimension reductionlibing_generalSDR, which constructs nonlinear low-dimensional representations to summarize essential features of high-dimensional data, is an important branch of representation learning. However, most existing methods are not applicable when the response variables are complex non-Euclidean random objects, which are frequently encountered in many recent statistical applications. In this paper, we introduce a new statistical dependence measure termed Fr\'echet Cumulative Covariance (FCCov) and develop a novel nonlinear SDR framework based on FCCov. Our approach is not only applicable to complex non-Euclidean data, but also exhibits robustness against outliers. We further incorporate Feedforward Neural Networks (FNNs) and Convolutional Neural Networks (CNNs) to estimate nonlinear sufficient directions in the sample level. Theoretically, we prove that our method with squared Frobenius norm regularization achieves unbiasedness at the sigma-field level. Furthermore, we establish non-asymptotic convergence rates for our estimators based on FNNs and ResNet-type CNNs, which match the minimax rate of nonparametric regression up to logarithmic factors. Intensive simulation studies verify the performance of our methods in both Euclidean and non-Euclidean settings. We apply our method to facial expression recognition datasets and the results underscore more realistic and broader applicability of our proposal.

  • 3 authors
·
Feb 21, 2025

On the matrices in B-spline collocation methods for Riesz fractional equations and their spectral properties

In this work, we focus on a fractional differential equation in Riesz form discretized by a polynomial B-spline collocation method. For an arbitrary polynomial degree p, we show that the resulting coefficient matrices possess a Toeplitz-like structure. We investigate their spectral properties via their symbol and we prove that, like for second order differential problems, also in this case the given matrices are ill-conditioned both in the low and high frequencies for large p. More precisely, in the fractional scenario the symbol has a single zero at 0 of order α, with α the fractional derivative order that ranges from 1 to 2, and it presents an exponential decay to zero at π for increasing p that becomes faster as α approaches 1. This translates in a mitigated conditioning in the low frequencies and in a deterioration in the high frequencies when compared to second order problems. Furthermore, the derivation of the symbol reveals another similarity of our problem with a classical diffusion problem. Since the entries of the coefficient matrices are defined as evaluations of fractional derivatives of the B-spline basis at the collocation points, we are able to express the central entries of the coefficient matrix as inner products of two fractional derivatives of cardinal B-splines. Finally, we perform a numerical study of the approximation behavior of polynomial B-spline collocation. This study suggests that, in line with non-fractional diffusion problems, the approximation order for smooth solutions in the fractional case is p+2-α for even p, and p+1-α for odd p.

  • 4 authors
·
Jun 28, 2021

Extended Detailed Balance for Systems with Irreversible Reactions

The principle of detailed balance states that in equilibrium each elementary process is equilibrated by its reverse process. For many real physico-chemical complex systems (e.g. homogeneous combustion, heterogeneous catalytic oxidation, most enzyme reactions etc), detailed mechanisms include both reversible and irreversible reactions. In this case, the principle of detailed balance cannot be applied directly. We represent irreversible reactions as limits of reversible steps and obtain the principle of detailed balance for complex mechanisms with some irreversible elementary processes. We proved two consequences of the detailed balance for these mechanisms: the structural condition and the algebraic condition that form together the extended form of detailed balance. The algebraic condition is the principle of detailed balance for the reversible part. The structural condition is: the convex hull of the stoichiometric vectors of the irreversible reactions has empty intersection with the linear span of the stoichiometric vectors of the reversible reaction. Physically, this means that the irreversible reactions cannot be included in oriented pathways. The systems with the extended form of detailed balance are also the limits of the reversible systems with detailed balance when some of the equilibrium concentrations (or activities) tend to zero. Surprisingly, the structure of the limit reaction mechanism crucially depends on the relative speeds of this tendency to zero.

  • 2 authors
·
Jan 27, 2011