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Recent advances in machine learning have inspired a surge of research into reconstructing specific quantities of interest from measurements that comply with certain physical laws. These efforts focus on inverse problems that are governed by partial differential equations (PDEs). In this work, we develop an asymptotic Sobolev norm learning curve for kernel ridge(less) regression when addressing (elliptical) linear inverse problems. Our results show that the PDE operators in the inverse problem can stabilize the variance and even behave benign overfitting for fixed-dimensional problems, exhibiting different behaviors from regression problems. Besides, our investigation also demonstrates the impact of various inductive biases introduced by minimizing different Sobolev norms as a form of implicit regularization. For the regularized least squares estimator, we find that all considered inductive biases can achieve the optimal convergence rate, provided the regularization parameter is appropriately chosen. The convergence rate is actually independent to the choice of (smooth enough) inductive bias for both ridge and ridgeless regression. Surprisingly, our smoothness requirement recovered the condition found in Bayesian setting and extend the conclusion to the minimum norm interpolation estimators.

Bootstrap is a popular methodology for simulating input uncertainty. However, it can be computationally expensive when the number of samples is large. We propose a new approach called \textbf{Orthogonal Bootstrap} that reduces the number of required Monte Carlo replications. We decomposes the target being simulated into two parts: the \textit{non-orthogonal part} which has a closed-form result known as Infinitesimal Jackknife and the \textit{orthogonal part} which is easier to be simulated. We theoretically and numerically show that Orthogonal Bootstrap significantly reduces the computational cost of Bootstrap while improving empirical accuracy and maintaining the same width of the constructed interval.

Despite the widespread empirical success of ResNet, the generalization properties of deep ResNet are rarely explored beyond the lazy training regime. In this work, we investigate \emph{scaled} ResNet in the limit of infinitely deep and wide neural networks, of which the gradient flow is described by a partial differential equation in the large-neural network limit, i.e., the \emph{mean-field} regime. To derive the generalization bounds under this setting, our analysis necessitates a shift from the conventional time-invariant Gram matrix employed in the lazy training regime to a time-variant, distribution-dependent version. To this end, we provide a global lower bound on the minimum eigenvalue of the Gram matrix under the mean-field regime. Besides, for the traceability of the dynamic of Kullback-Leibler (KL) divergence, we establish the linear convergence of the empirical error and estimate the upper bound of the KL divergence over parameters distribution. Finally, we build the uniform convergence for generalization bound via Rademacher complexity. Our results offer new insights into the generalization ability of deep ResNet beyond the lazy training regime and contribute to advancing the understanding of the fundamental properties of deep neural networks., Comment: ICLR 2024 (Spotlight)

In quantum mechanics, the wave function of fermion systems such as many-body electron systems are anti-symmetric (AS) and continuous, and it is crucial yet challenging to find an ansatz to represent them. This paper addresses this challenge by presenting an ${\widetilde O}(N^2)$ ansatz based on permutation-equivariant functions. We prove that our ansatz can represent any AS continuous functions, and can accommodate the determinant-based structure proposed by Hutter [14], solving the proposed open problems that ${O}(N)$ Slater determinants are sufficient to provide universal representation of AS continuous functions. Together, we offer a generalizable and efficient approach to representing AS continuous functions, shedding light on designing neural networks to learn wave functions.

Inferring a diffusion equation from discretely-observed measurements is a statistical challenge of significant importance in a variety of fields, from single-molecule tracking in biophysical systems to modeling financial instruments. Assuming that the underlying dynamical process obeys a $d$-dimensional stochastic differential equation of the form $$\mathrm{d}\boldsymbol{x}_t=\boldsymbol{b}(\boldsymbol{x}_t)\mathrm{d} t+\Sigma(\boldsymbol{x}_t)\mathrm{d}\boldsymbol{w}_t,$$ we propose neural network-based estimators of both the drift $\boldsymbol{b}$ and the spatially-inhomogeneous diffusion tensor $D = \Sigma\Sigma^{T}$ and provide statistical convergence guarantees when $\boldsymbol{b}$ and $D$ are $s$-H\"older continuous. Notably, our bound aligns with the minimax optimal rate $N^{-\frac{2s}{2s+d}}$ for nonparametric function estimation even in the presence of correlation within observational data, which necessitates careful handling when establishing fast-rate generalization bounds. Our theoretical results are bolstered by numerical experiments demonstrating accurate inference of spatially-inhomogeneous diffusion tensors., Comment: Accepted by AAAI 2024

This paper studies the use of a machine learning-based estimator as a control variate for mitigating the variance of Monte Carlo sampling. Specifically, we seek to uncover the key factors that influence the efficiency of control variates in reducing variance. We examine a prototype estimation problem that involves simulating the moments of a Sobolev function based on observations obtained from (random) quadrature nodes. Firstly, we establish an information-theoretic lower bound for the problem. We then study a specific quadrature rule that employs a nonparametric regression-adjusted control variate to reduce the variance of the Monte Carlo simulation. We demonstrate that this kind of quadrature rule can improve the Monte Carlo rate and achieve the minimax optimal rate under a sufficient smoothness assumption. Due to the Sobolev Embedding Theorem, the sufficient smoothness assumption eliminates the existence of rare and extreme events. Finally, we show that, in the presence of rare and extreme events, a truncated version of the Monte Carlo algorithm can achieve the minimax optimal rate while the control variate cannot improve the convergence rate.

The optimal design of experiments typically involves solving an NP-hard combinatorial optimization problem. In this paper, we aim to develop a globally convergent and practically efficient optimization algorithm. Specifically, we consider a setting where the pre-treatment outcome data is available and the synthetic control estimator is invoked. The average treatment effect is estimated via the difference between the weighted average outcomes of the treated and control units, where the weights are learned from the observed data. {Under this setting, we surprisingly observed that the optimal experimental design problem could be reduced to a so-called \textit{phase synchronization} problem.} We solve this problem via a normalized variant of the generalized power method with spectral initialization. On the theoretical side, we establish the first global optimality guarantee for experiment design when pre-treatment data is sampled from certain data-generating processes. Empirically, we conduct extensive experiments to demonstrate the effectiveness of our method on both the US Bureau of Labor Statistics and the Abadie-Diemond-Hainmueller California Smoking Data. In terms of the root mean square error, our algorithm surpasses the random design by a large margin.

Learning mappings between infinite-dimensional function spaces has achieved empirical success in many disciplines of machine learning, including generative modeling, functional data analysis, causal inference, and multi-agent reinforcement learning. In this paper, we study the statistical limit of learning a Hilbert-Schmidt operator between two infinite-dimensional Sobolev reproducing kernel Hilbert spaces. We establish the information-theoretic lower bound in terms of the Sobolev Hilbert-Schmidt norm and show that a regularization that learns the spectral components below the bias contour and ignores the ones that are above the variance contour can achieve the optimal learning rate. At the same time, the spectral components between the bias and variance contours give us flexibility in designing computationally feasible machine learning algorithms. Based on this observation, we develop a multilevel kernel operator learning algorithm that is optimal when learning linear operators between infinite-dimensional function spaces., Comment: ICLR 2023 spotlight

Although overparameterized models have shown their success on many machine learning tasks, the accuracy could drop on the testing distribution that is different from the training one. This accuracy drop still limits applying machine learning in the wild. At the same time, importance weighting, a traditional technique to handle distribution shifts, has been demonstrated to have less or even no effect on overparameterized models both empirically and theoretically. In this paper, we propose importance tempering to improve the decision boundary and achieve consistently better results for overparameterized models. Theoretically, we justify that the selection of group temperature can be different under label shift and spurious correlation setting. At the same time, we also prove that properly selected temperatures can extricate the minority collapse for imbalanced classification. Empirically, we achieve state-of-the-art results on worst group classification tasks using importance tempering.

Adversarial examples, which are usually generated for specific inputs with a specific model, are ubiquitous for neural networks. In this paper we unveil a surprising property of adversarial noises when they are put together, i.e., adversarial noises crafted by one-step gradient methods are linearly separable if equipped with the corresponding labels. We theoretically prove this property for a two-layer network with randomly initialized entries and the neural tangent kernel setup where the parameters are not far from initialization. The proof idea is to show the label information can be efficiently backpropagated to the input while keeping the linear separability. Our theory and experimental evidence further show that the linear classifier trained with the adversarial noises of the training data can well classify the adversarial noises of the test data, indicating that adversarial noises actually inject a distributional perturbation to the original data distribution. Furthermore, we empirically demonstrate that the adversarial noises may become less linearly separable when the above conditions are compromised while they are still much easier to classify than original features., Comment: 13 pages

In this paper, we study the statistical limits in terms of Sobolev norms of gradient descent for solving inverse problem from randomly sampled noisy observations using a general class of objective functions. Our class of objective functions includes Sobolev training for kernel regression, Deep Ritz Methods (DRM), and Physics Informed Neural Networks (PINN) for solving elliptic partial differential equations (PDEs) as special cases. We consider a potentially infinite-dimensional parameterization of our model using a suitable Reproducing Kernel Hilbert Space and a continuous parameterization of problem hardness through the definition of kernel integral operators. We prove that gradient descent over this objective function can also achieve statistical optimality and the optimal number of passes over the data increases with sample size. Based on our theory, we explain an implicit acceleration of using a Sobolev norm as the objective function for training, inferring that the optimal number of epochs of DRM becomes larger than the number of PINN when both the data size and the hardness of tasks increase, although both DRM and PINN can achieve statistical optimality.

In this paper, we study the statistical limits of deep learning techniques for solving elliptic partial differential equations (PDEs) from random samples using the Deep Ritz Method (DRM) and Physics-Informed Neural Networks (PINNs). To simplify the problem, we focus on a prototype elliptic PDE: the Schr\"odinger equation on a hypercube with zero Dirichlet boundary condition, which has wide application in the quantum-mechanical systems. We establish upper and lower bounds for both methods, which improves upon concurrently developed upper bounds for this problem via a fast rate generalization bound. We discover that the current Deep Ritz Methods is sub-optimal and propose a modified version of it. We also prove that PINN and the modified version of DRM can achieve minimax optimal bounds over Sobolev spaces. Empirically, following recent work which has shown that the deep model accuracy will improve with growing training sets according to a power law, we supply computational experiments to show a similar behavior of dimension dependent power law for deep PDE solvers., Comment: add a proof Proof Sketch in section 4.1

Neural collapse is a highly symmetric geometric pattern of neural networks that emerges during the terminal phase of training, with profound implications on the generalization performance and robustness of the trained networks. To understand how the last-layer features and classifiers exhibit this recently discovered implicit bias, in this paper, we introduce a surrogate model called the unconstrained layer-peeled model (ULPM). We prove that gradient flow on this model converges to critical points of a minimum-norm separation problem exhibiting neural collapse in its global minimizer. Moreover, we show that the ULPM with the cross-entropy loss has a benign global landscape for its loss function, which allows us to prove that all the critical points are strict saddle points except the global minimizers that exhibit the neural collapse phenomenon. Empirically, we show that our results also hold during the training of neural networks in real-world tasks when explicit regularization or weight decay is not used., Comment: Published as a conference paper at ICLR 2022

With the current interest in building quantum computers, there is a strong need for accurate and efficient characterization of the noise in quantum gate implementations. A key measure of the performance of a quantum gate is the minimum gate fidelity, i.e., the fidelity of the gate, minimized over all input states. Conventionally, the minimum fidelity is estimated by first accurately reconstructing the full gate process matrix using the experimental procedure of quantum process tomography (QPT). Then, a numerical minimization is carried out to find the minimum fidelity. QPT is, however, well known to be costly, and it might appear that we can do better, if the goal is only to estimate one single number. In this work, we propose a hybrid numerical-experimental scheme that employs a numerical gradient-free minimization (GFM) and an experimental target-fidelity estimation procedure to directly estimate the minimum fidelity without reconstructing the process matrix. We compare this to an alternative scheme, referred to as QPT fidelity estimation, that does use QPT, but directly employs the minimum gate fidelity as the termination criterion. Both approaches can thus be considered as direct estimation schemes. General theoretical bounds suggest a significant resource savings for the GFM scheme over QPT fidelity estimation; numerical simulations for specific classes of noise, however, show that both schemes have similar performance, reminding us of the need for caution when using general bounds for specific examples. The GFM scheme, however, presents potential for future improvements in resource cost, with the development of even more efficient GFM algorithms.

Training deep neural networks with stochastic gradient descent (SGD) can often achieve zero training loss on real-world tasks although the optimization landscape is known to be highly non-convex. To understand the success of SGD for training deep neural networks, this work presents a mean-field analysis of deep residual networks, based on a line of works that interpret the continuum limit of the deep residual network as an ordinary differential equation when the network capacity tends to infinity. Specifically, we propose a new continuum limit of deep residual networks, which enjoys a good landscape in the sense that every local minimizer is global. This characterization enables us to derive the first global convergence result for multilayer neural networks in the mean-field regime. Furthermore, without assuming the convexity of the loss landscape, our proof relies on a zero-loss assumption at the global minimizer that can be achieved when the model shares a universal approximation property. Key to our result is the observation that a deep residual network resembles a shallow network ensemble, i.e. a two-layer network. We bound the difference between the shallow network and our ResNet model via the adjoint sensitivity method, which enables us to apply existing mean-field analyses of two-layer networks to deep networks. Furthermore, we propose several novel training schemes based on the new continuous model, including one training procedure that switches the order of the residual blocks and results in strong empirical performance on the benchmark datasets.

Distillation is a method to transfer knowledge from one model to another and often achieves higher accuracy with the same capacity. In this paper, we aim to provide a theoretical understanding on what mainly helps with the distillation. Our answer is "early stopping". Assuming that the teacher network is overparameterized, we argue that the teacher network is essentially harvesting dark knowledge from the data via early stopping. This can be justified by a new concept, {Anisotropic Information Retrieval (AIR)}, which means that the neural network tends to fit the informative information first and the non-informative information (including noise) later. Motivated by the recent development on theoretically analyzing overparameterized neural networks, we can characterize AIR by the eigenspace of the Neural Tangent Kernel(NTK). AIR facilities a new understanding of distillation. With that, we further utilize distillation to refine noisy labels. We propose a self-distillation algorithm to sequentially distill knowledge from the network in the previous training epoch to avoid memorizing the wrong labels. We also demonstrate, both theoretically and empirically, that self-distillation can benefit from more than just early stopping. Theoretically, we prove convergence of the proposed algorithm to the ground truth labels for randomly initialized overparameterized neural networks in terms of $\ell_2$ distance, while the previous result was on convergence in $0$-$1$ loss. The theoretical result ensures the learned neural network enjoy a margin on the training data which leads to better generalization. Empirically, we achieve better testing accuracy and entirely avoid early stopping which makes the algorithm more user-friendly., Comment: Accepted by NeurIPS 2019 Workshop on Machine Learning with Guarantees. Submitted to other places