Convergence of Continuous Normalizing Flows for Learning Probability Distributions

Continuous normalizing flows (CNFs) are a generative method for learning probability distributions, which is based on ordinary differential equations. This method has shown remarkable empirical success across various applications, including large-scale image synthesis, protein structure prediction, and molecule generation. In this work, we study the theoretical properties of CNFs with linear interpolation in learning probability distributions from a finite random sample, using a flow matching objective function. We establish non-asymptotic error bounds for the distribution estimator based on CNFs, in terms of the Wasserstein-2 distance. The key assumption in our analysis is that the target distribution satisfies one of the following three conditions: it either has a bounded support, is strongly log-concave, or is a finite or infinite mixture of Gaussian distributions. We present a convergence analysis framework that encompasses the error due to velocity estimation, the discretization error, and the early stopping error. A key step in our analysis involves establishing the regularity properties of the velocity field and its estimator for CNFs constructed with linear interpolation. This necessitates the development of uniform error bounds with Lipschitz regularity control of deep ReLU networks that approximate the Lipschitz function class, which could be of independent interest. Our nonparametric convergence analysis offers theoretical guarantees for using CNFs to learn probability distributions from a finite random sample.

Deep Conditional Generative Learning: Model and Error Analysis

We introduce an Ordinary Differential Equation (ODE) based deep generative method for learning a conditional distribution, named the Conditional Follmer Flow. Starting from a standard Gaussian distribution, the proposed flow could efficiently transform it into the target conditional distribution at time 1. For effective implementation, we discretize the flow with Euler's method where we estimate the velocity field nonparametrically using a deep neural network. Furthermore, we derive a non-asymptotic convergence rate in the Wasserstein distance between the distribution of the learned samples and the target distribution, providing the first comprehensive end-to-end error analysis for conditional distribution learning via ODE flow. Our numerical experiments showcase its effectiveness across a range of scenarios, from standard nonparametric conditional density estimation problems to more intricate challenges involving image data, illustrating its superiority over various existing conditional density estimation methods.

Semi-Supervised Deep Sobolev Regression: Estimation, Variable Selection and Beyond

We propose SDORE, a semi-supervised deep Sobolev regressor, for the nonparametric estimation of the underlying regression function and its gradient. SDORE employs deep neural networks to minimize empirical risk with gradient norm regularization, allowing computation of the gradient norm on unlabeled data. We conduct a comprehensive analysis of the convergence rates of SDORE and establish a minimax optimal rate for the regression function. Crucially, we also derive a convergence rate for the associated plug-in gradient estimator, even in the presence of significant domain shift. These theoretical findings offer valuable prior guidance for selecting regularization parameters and determining the size of the neural network, while showcasing the provable advantage of leveraging unlabeled data in semi-supervised learning. To the best of our knowledge, SDORE is the first provable neural network-based approach that simultaneously estimates the regression function and its gradient, with diverse applications including nonparametric variable selection and inverse problems. The effectiveness of SDORE is validated through an extensive range of numerical simulations and real data analysis.

Neural Network Approximation for Pessimistic Offline Reinforcement Learning

Deep reinforcement learning (RL) has shown remarkable success in specific offline decision-making scenarios, yet its theoretical guarantees are still under development. Existing works on offline RL theory primarily emphasize a few trivial settings, such as linear MDP or general function approximation with strong assumptions and independent data, which lack guidance for practical use. The coupling of deep learning and Bellman residuals makes this problem challenging, in addition to the difficulty of data dependence. In this paper, we establish a non-asymptotic estimation error of pessimistic offline RL using general neural network approximation with $\mathcal{C}$-mixing data regarding the structure of networks, the dimension of datasets, and the concentrability of data coverage, under mild assumptions. Our result shows that the estimation error consists of two parts: the first converges to zero at a desired rate on the sample size with partially controllable concentrability, and the second becomes negligible if the residual constraint is tight. This result demonstrates the explicit efficiency of deep adversarial offline RL frameworks. We utilize the empirical process tool for $\mathcal{C}$-mixing sequences and the neural network approximation theory for the H\"{o}lder class to achieve this. We also develop methods to bound the Bellman estimation error caused by function approximation with empirical Bellman constraint perturbations. Additionally, we present a result that lessens the curse of dimensionality using data with low intrinsic dimensionality and function classes with low complexity. Our estimation provides valuable insights into the development of deep offline RL and guidance for algorithm model design.

Gaussian Interpolation Flows

Gaussian denoising has emerged as a powerful principle for constructing simulation-free continuous normalizing flows for generative modeling. Despite their empirical successes, theoretical properties of these flows and the regularizing effect of Gaussian denoising have remained largely unexplored. In this work, we aim to address this gap by investigating the well-posedness of simulation-free continuous normalizing flows built on Gaussian denoising. Through a unified framework termed Gaussian interpolation flow, we establish the Lipschitz regularity of the flow velocity field, the existence and uniqueness of the flow, and the Lipschitz continuity of the flow map and the time-reversed flow map for several rich classes of target distributions. This analysis also sheds light on the auto-encoding and cycle-consistency properties of Gaussian interpolation flows. Additionally, we delve into the stability of these flows in source distributions and perturbations of the velocity field, using the quadratic Wasserstein distance as a metric. Our findings offer valuable insights into the learning techniques employed in Gaussian interpolation flows for generative modeling, providing a solid theoretical foundation for end-to-end error analyses of learning GIFs with empirical observations.

Provable Advantage of Parameterized Quantum Circuit in Function Approximation

Understanding the power of parameterized quantum circuits (PQCs) in accomplishing machine learning tasks is one of the most important questions in quantum machine learning. In this paper, we analyze the expressivity of PQCs through the lens of function approximation. Previously established universal approximation theorems for PQCs are mainly nonconstructive, leading us to the following question: How large do the PQCs need to be to approximate the target function up to a given error? We exhibit explicit constructions of data re-uploading PQCs for approximating continuous and smooth functions and establish quantitative approximation error bounds in terms of the width, the depth and the number of trainable parameters of the PQCs. To achieve this, we utilize techniques from quantum signal processing and linear combinations of unitaries to construct PQCs that implement multivariate polynomials. We implement global and local approximation techniques using Bernstein polynomials and local Taylor expansion and analyze their performances in the quantum setting. We also compare our proposed PQCs to nearly optimal deep neural networks in approximating high-dimensional smooth functions, showing that the ratio between model sizes of PQC and deep neural networks is exponentially small with respect to the input dimension. This suggests a potentially novel avenue for showcasing quantum advantages in quantum machine learning.

Non-Asymptotic Bounds for Adversarial Excess Risk under Misspecified Models

We propose a general approach to evaluating the performance of robust estimators based on adversarial losses under misspecified models. We first show that adversarial risk is equivalent to the risk induced by a distributional adversarial attack under certain smoothness conditions. This ensures that the adversarial training procedure is well-defined. To evaluate the generalization performance of the adversarial estimator, we study the adversarial excess risk. Our proposed analysis method includes investigations on both generalization error and approximation error. We then establish non-asymptotic upper bounds for the adversarial excess risk associated with Lipschitz loss functions. In addition, we apply our general results to adversarial training for classification and regression problems. For the quadratic loss in nonparametric regression, we show that the adversarial excess risk bound can be improved over those for a general loss.

Current density impedance imaging with PINNs

In this paper, we introduce CDII-PINNs, a computationally efficient method for solving CDII using PINNs in the framework of Tikhonov regularization. This method constructs a physics-informed loss function by merging the regularized least-squares output functional with an underlying differential equation, which describes the relationship between the conductivity and voltage. A pair of neural networks representing the conductivity and voltage, respectively, are coupled by this loss function. Then, minimizing the loss function provides a reconstruction. A rigorous theoretical guarantee is provided. We give an error analysis for CDII-PINNs and establish a convergence rate, based on prior selected neural network parameters in terms of the number of samples. The numerical simulations demonstrate that CDII-PINNs are efficient, accurate and robust to noise levels ranging from $1\%$ to $20\%$.

Differentiable Neural Networks with RePU Activation: with Applications to Score Estimation and Isotonic Regression

We study the properties of differentiable neural networks activated by rectified power unit (RePU) functions. We show that the partial derivatives of RePU neural networks can be represented by RePUs mixed-activated networks and derive upper bounds for the complexity of the function class of derivatives of RePUs networks. We establish error bounds for simultaneously approximating $C^s$ smooth functions and their derivatives using RePU-activated deep neural networks. Furthermore, we derive improved approximation error bounds when data has an approximate low-dimensional support, demonstrating the ability of RePU networks to mitigate the curse of dimensionality. To illustrate the usefulness of our results, we consider a deep score matching estimator (DSME) and propose a penalized deep isotonic regression (PDIR) using RePU networks. We establish non-asymptotic excess risk bounds for DSME and PDIR under the assumption that the target functions belong to a class of $C^s$ smooth functions. We also show that PDIR has a robustness property in the sense it is consistent with vanishing penalty parameters even when the monotonicity assumption is not satisfied. Furthermore, if the data distribution is supported on an approximate low-dimensional manifold, we show that DSME and PDIR can mitigate the curse of dimensionality.

GAS: A Gaussian Mixture Distribution-Based Adaptive Sampling Method for PINNs

With the recent study of deep learning in scientific computation, the Physics-Informed Neural Networks (PINNs) method has drawn widespread attention for solving Partial Differential Equations (PDEs). Compared to traditional methods, PINNs can efficiently handle high-dimensional problems, but the accuracy is relatively low, especially for highly irregular problems. Inspired by the idea of adaptive finite element methods and incremental learning, we propose GAS, a Gaussian mixture distribution-based adaptive sampling method for PINNs. During the training procedure, GAS uses the current residual information to generate a Gaussian mixture distribution for the sampling of additional points, which are then trained together with historical data to speed up the convergence of the loss and achieve higher accuracy. Several numerical simulations on 2D and 10D problems show that GAS is a promising method that achieves state-of-the-art accuracy among deep solvers, while being comparable with traditional numerical solvers.