Monte Carlo Neural Operator for Learning PDEs via Probabilistic Representation

Neural operators, which use deep neural networks to approximate the solution mappings of partial differential equation (PDE) systems, are emerging as a new paradigm for PDE simulation. The neural operators could be trained in supervised or unsupervised ways, i.e., by using the generated data or the PDE information. The unsupervised training approach is essential when data generation is costly or the data is less qualified (e.g., insufficient and noisy). However, its performance and efficiency have plenty of room for improvement. To this end, we design a new loss function based on the Feynman-Kac formula and call the developed neural operator Monte-Carlo Neural Operator (MCNO), which can allow larger temporal steps and efficiently handle fractional diffusion operators. Our analyses show that MCNO has advantages in handling complex spatial conditions and larger temporal steps compared with other unsupervised methods. Furthermore, MCNO is more robust with the perturbation raised by the numerical scheme and operator approximation. Numerical experiments on the diffusion equation and Navier-Stokes equation show significant accuracy improvement compared with other unsupervised baselines, especially for the vibrated initial condition and long-time simulation settings.

Rethinking Influence Functions of Neural Networks in the Over-parameterized Regime

Understanding the black-box prediction for neural networks is challenging. To achieve this, early studies have designed influence function (IF) to measure the effect of removing a single training point on neural networks. However, the classic implicit Hessian-vector product (IHVP) method for calculating IF is fragile, and theoretical analysis of IF in the context of neural networks is still lacking. To this end, we utilize the neural tangent kernel (NTK) theory to calculate IF for the neural network trained with regularized mean-square loss, and prove that the approximation error can be arbitrarily small when the width is sufficiently large for two-layer ReLU networks. We analyze the error bound for the classic IHVP method in the over-parameterized regime to understand when and why it fails or not. In detail, our theoretical analysis reveals that (1) the accuracy of IHVP depends on the regularization term, and is pretty low under weak regularization; (2) the accuracy of IHVP has a significant correlation with the probability density of corresponding training points. We further borrow the theory from NTK to understand the IFs better, including quantifying the complexity for influential samples and depicting the variation of IFs during the training dynamics. Numerical experiments on real-world data confirm our theoretical results and demonstrate our findings.

Information-theoretic Classification Accuracy: A Criterion that Guides Data-driven Combination of Ambiguous Outcome Labels in Multi-class Classification

Outcome labeling ambiguity and subjectivity are ubiquitous in real-world datasets. While practitioners commonly combine ambiguous outcome labels in an ad hoc way to improve the accuracy of multi-class classification, there lacks a principled approach to guide label combination by any optimality criterion. To address this problem, we propose the information-theoretic classification accuracy (ITCA), a criterion of outcome "information" conditional on outcome prediction, to guide practitioners on how to combine ambiguous outcome labels. ITCA indicates a balance in the trade-off between prediction accuracy (how well do predicted labels agree with actual labels) and prediction resolution (how many labels are predictable). To find the optimal label combination indicated by ITCA, we develop two search strategies: greedy search and breadth-first search. Notably, ITCA and the two search strategies are adaptive to all machine-learning classification algorithms. Coupled with a classification algorithm and a search strategy, ITCA has two uses: to improve prediction accuracy and to identify ambiguous labels. We first verify that ITCA achieves high accuracy with both search strategies in finding the correct label combinations on synthetic and real data. Then we demonstrate the effectiveness of ITCA in diverse applications including medical prognosis, cancer survival prediction, user demographics prediction, and cell type classification.

A Mathematical Principle of Deep Learning: Learn the Geodesic Curve in the Wasserstein Space

Recent studies revealed the mathematical connection of deep neural network (DNN) and dynamic system. However, the fundamental principle of DNN has not been fully characterized with dynamic system in terms of optimization and generalization. To this end, we build the connection of DNN and continuity equation where the measure is conserved to model the forward propagation process of DNN which has not been addressed before. DNN learns the transformation of the input distribution to the output one. However, in the measure space, there are infinite curves connecting two distributions. Which one can lead to good optimization and generaliztion for DNN? By diving the optimal transport theory, we find DNN with weight decay attempts to learn the geodesic curve in the Wasserstein space, which is induced by the optimal transport map. Compared with plain network, ResNet is a better approximation to the geodesic curve, which explains why ResNet can be optimized and generalize better. Numerical experiments show that the data tracks of both plain network and ResNet tend to be line-shape in term of line-shape score (LSS), and the map learned by ResNet is closer to the optimal transport map in term of optimal transport score (OTS). In a word, we conclude a mathematical principle of deep learning is to learn the geodesic curve in the Wasserstein space; and deep learning is a great engineering realization of continuous transformation in high-dimensional space.

Adversarial Information Bottleneck

The information bottleneck (IB) principle has been adopted to explain deep learning in terms of information compression and prediction, which are balanced by a trade-off hyperparameter. How to optimize the IB principle for better robustness and figure out the effects of compression through the trade-off hyperparameter are two challenging problems. Previous methods attempted to optimize the IB principle by introducing random noise into learning the representation and achieved state-of-the-art performance in the nuisance information compression and semantic information extraction. However, their performance on resisting adversarial perturbations is far less impressive. To this end, we propose an adversarial information bottleneck (AIB) method without any explicit assumptions about the underlying distribution of the representations, which can be optimized effectively by solving a Min-Max optimization problem. Numerical experiments on synthetic and real-world datasets demonstrate its effectiveness on learning more invariant representations and mitigating adversarial perturbations compared to several competing IB methods. In addition, we analyse the adversarial robustness of diverse IB methods contrasting with their IB curves, and reveal that IB models with the hyperparameter $\beta$ corresponding to the knee point in the IB curve achieve the best trade-off between compression and prediction, and has best robustness against various attacks.

Learnable Graph-regularization for Matrix Decomposition

Low-rank approximation models of data matrices have become important machine learning and data mining tools in many fields including computer vision, text mining, bioinformatics and many others. They allow for embedding high-dimensional data into low-dimensional spaces, which mitigates the effects of noise and uncovers latent relations. In order to make the learned representations inherit the structures in the original data, graph-regularization terms are often added to the loss function. However, the prior graph construction often fails to reflect the true network connectivity and the intrinsic relationships. In addition, many graph-regularized methods fail to take the dual spaces into account. Probabilistic models are often used to model the distribution of the representations, but most of previous methods often assume that the hidden variables are independent and identically distributed for simplicity. To this end, we propose a learnable graph-regularization model for matrix decomposition (LGMD), which builds a bridge between graph-regularized methods and probabilistic matrix decomposition models. LGMD learns two graphical structures (i.e., two precision matrices) in real-time in an iterative manner via sparse precision matrix estimation and is more robust to noise and missing entries. Extensive numerical results and comparison with competing methods demonstrate its effectiveness.

Tessellated Wasserstein Auto-Encoders

Non-adversarial generative models such as variational auto-encoder (VAE), Wasserstein auto-encoders with maximum mean discrepancy (WAE-MMD), sliced-Wasserstein auto-encoder (SWAE) are relatively easy to train and have less mode collapse compared to Wasserstein auto-encoder with generative adversarial network (WAE-GAN). However, they are not very accurate in approximating the target distribution in the latent space because they don't have a discriminator to detect the minor difference between real and fake. To this end, we develop a novel non-adversarial framework called Tessellated Wasserstein Auto-encoders (TWAE) to tessellate the support of the target distribution into a given number of regions by the centroidal Voronoi tessellation (CVT) technique and design batches of data according to the tessellation instead of random shuffling for accurate computation of discrepancy. Theoretically, we demonstrate that the error of estimate to the discrepancy decreases when the numbers of samples $n$ and regions $m$ of the tessellation become larger with rates of $\mathcal{O}(\frac{1}{\sqrt{n}})$ and $\mathcal{O}(\frac{1}{\sqrt{m}})$, respectively. Given fixed $n$ and $m$, a necessary condition for the upper bound of measurement error to be minimized is that the tessellation is the one determined by CVT. TWAE is very flexible to different non-adversarial metrics and can substantially enhance their generative performance in terms of Fr\'{e}chet inception distance (FID) compared to VAE, WAE-MMD, SWAE. Moreover, numerical results indeed demonstrate that TWAE is competitive to the adversarial model WAE-GAN, demonstrating its powerful generative ability.

Distributed Bayesian Matrix Decomposition for Big Data Mining and Clustering

Matrix decomposition is one of the fundamental tools to discover knowledge from big data generated by modern applications. However, it is still inefficient or infeasible to process very big data using such a method in a single machine. Moreover, big data are often distributedly collected and stored on different machines. Thus, such data generally bear strong heterogeneous noise. It is essential and useful to develop distributed matrix decomposition for big data analytics. Such a method should scale up well, model the heterogeneous noise, and address the communication issue in a distributed system. To this end, we propose a distributed Bayesian matrix decomposition model (DBMD) for big data mining and clustering. Specifically, we adopt three strategies to implement the distributed computing including 1) the accelerated gradient descent, 2) the alternating direction method of multipliers (ADMM), and 3) the statistical inference. We investigate the theoretical convergence behaviors of these algorithms. To address the heterogeneity of the noise, we propose an optimal plug-in weighted average that reduces the variance of the estimation. Synthetic experiments validate our theoretical results, and real-world experiments show that our algorithms scale up well to big data and achieves superior or competing performance compared to other distributed methods.