Inverse problems exist in a wide variety of physical domains from aerospace engineering to medical imaging. The goal is to infer the underlying state from a set of observations. When the forward model that produced the observations is nonlinear and stochastic, solving the inverse problem is very challenging. Neural networks are an appealing solution for solving inverse problems as they can be trained from noisy data and once trained are computationally efficient to run. However, inverse model neural networks do not have guarantees of correctness built-in, which makes them unreliable for use in safety and accuracy-critical contexts. In this work we introduce a method for verifying the correctness of inverse model neural networks. Our approach is to overapproximate a nonlinear, stochastic forward model with piecewise linear constraints and encode both the overapproximate forward model and the neural network inverse model as a mixed-integer program. We demonstrate this verification procedure on a real-world airplane fuel gauge case study. The ability to verify and consequently trust inverse model neural networks allows their use in a wide variety of contexts, from aerospace to medicine.
Graph representation learning has become a prominent tool for the characterization and understanding of the structure of networks in general and social networks in particular. Typically, these representation learning approaches embed the networks into a low-dimensional space in which the role of each individual can be characterized in terms of their latent position. A major current concern in social networks is the emergence of polarization and filter bubbles promoting a mindset of "us-versus-them" that may be defined by extreme positions believed to ultimately lead to political violence and the erosion of democracy. Such polarized networks are typically characterized in terms of signed links reflecting likes and dislikes. We propose the latent Signed relational Latent dIstance Model (SLIM) utilizing for the first time the Skellam distribution as a likelihood function for signed networks and extend the modeling to the characterization of distinct extreme positions by constraining the embedding space to polytopes. On four real social signed networks of polarization, we demonstrate that the model extracts low-dimensional characterizations that well predict friendships and animosity while providing interpretable visualizations defined by extreme positions when endowing the model with an embedding space restricted to polytopes.
We consider the nonparametric regression and the classification problems for $\psi$-weakly dependent processes. This weak dependence structure is more general than conditions such as, mixing, association, $\ldots$. A penalized estimation method for sparse deep neural networks is performed. In both nonparametric regression and binary classification problems, we establish oracle inequalities for the excess risk of the sparse-penalized deep neural networks estimators. Convergence rates of the excess risk of these estimators are also derived. The simulation results displayed show that, the proposed estimators overall work well than the non penalized estimators.
Finding the optimal size of deep learning models is very actual and of broad impact, especially in energy-saving schemes. Very recently, an unexpected phenomenon, the ``double descent'', has caught the attention of the deep learning community. As the model's size grows, the performance gets first worse, and then goes back to improving. It raises serious questions about the optimal model's size to maintain high generalization: the model needs to be sufficiently over-parametrized, but adding too many parameters wastes training resources. Is it possible to find, in an efficient way, the best trade-off? Our work shows that the double descent phenomenon is potentially avoidable with proper conditioning of the learning problem, but a final answer is yet to be found. We empirically observe that there is hope to dodge the double descent in complex scenarios with proper regularization, as a simple $\ell_2$ regularization is already positively contributing to such a perspective.
This paper proposes a new framework using physics-informed neural networks (PINNs) to simulate complex structural systems that consist of single and double beams based on Euler-Bernoulli and Timoshenko theory, where the double beams are connected with a Winkler foundation. In particular, forward and inverse problems for the Euler-Bernoulli and Timoshenko partial differential equations (PDEs) are solved using nondimensional equations with the physics-informed loss function. Higher-order complex beam PDEs are efficiently solved for forward problems to compute the transverse displacements and cross-sectional rotations with less than 1e-3 percent error. Furthermore, inverse problems are robustly solved to determine the unknown dimensionless model parameters and applied force in the entire space-time domain, even in the case of noisy data. The results suggest that PINNs are a promising strategy for solving problems in engineering structures and machines involving beam systems.
Applying machine learning to combinatorial optimization problems has the potential to improve both efficiency and accuracy. However, existing learning-based solvers often struggle with generalization when faced with changes in problem distributions and scales. In this paper, we propose a new approach called ASP: Adaptive Staircase Policy Space Response Oracle to address these generalization issues and learn a universal neural solver. ASP consists of two components: Distributional Exploration, which enhances the solver's ability to handle unknown distributions using Policy Space Response Oracles, and Persistent Scale Adaption, which improves scalability through curriculum learning. We have tested ASP on several challenging COPs, including the traveling salesman problem, the vehicle routing problem, and the prize collecting TSP, as well as the real-world instances from TSPLib and CVRPLib. Our results show that even with the same model size and weak training signal, ASP can help neural solvers explore and adapt to unseen distributions and varying scales, achieving superior performance. In particular, compared with the same neural solvers under a standard training pipeline, ASP produces a remarkable decrease in terms of the optimality gap with 90.9% and 47.43% on generated instances and real-world instances for TSP, and a decrease of 19% and 45.57% for CVRP.
Oversmoothing is a central challenge of building more powerful Graph Neural Networks (GNNs). While previous works have only demonstrated that oversmoothing is inevitable when the number of graph convolutions tends to infinity, in this paper, we precisely characterize the mechanism behind the phenomenon via a non-asymptotic analysis. Specifically, we distinguish between two different effects when applying graph convolutions -- an undesirable mixing effect that homogenizes node representations in different classes, and a desirable denoising effect that homogenizes node representations in the same class. By quantifying these two effects on random graphs sampled from the Contextual Stochastic Block Model (CSBM), we show that oversmoothing happens once the mixing effect starts to dominate the denoising effect, and the number of layers required for this transition is $O(\log N/\log (\log N))$ for sufficiently dense graphs with $N$ nodes. We also extend our analysis to study the effects of Personalized PageRank (PPR), or equivalently, the effects of initial residual connections on oversmoothing. Our results suggest that while PPR mitigates oversmoothing at deeper layers, PPR-based architectures still achieve their best performance at a shallow depth and are outperformed by the graph convolution approach on certain graphs. Finally, we support our theoretical results with numerical experiments, which further suggest that the oversmoothing phenomenon observed in practice can be magnified by the difficulty of optimizing deep GNN models.
Data augmentation has been widely used to improve generalizability of machine learning models. However, comparatively little work studies data augmentation for graphs. This is largely due to the complex, non-Euclidean structure of graphs, which limits possible manipulation operations. Augmentation operations commonly used in vision and language have no analogs for graphs. Our work studies graph data augmentation for graph neural networks (GNNs) in the context of improving semi-supervised node-classification. We discuss practical and theoretical motivations, considerations and strategies for graph data augmentation. Our work shows that neural edge predictors can effectively encode class-homophilic structure to promote intra-class edges and demote inter-class edges in given graph structure, and our main contribution introduces the GAug graph data augmentation framework, which leverages these insights to improve performance in GNN-based node classification via edge prediction. Extensive experiments on multiple benchmarks show that augmentation via GAug improves performance across GNN architectures and datasets.
Sampling methods (e.g., node-wise, layer-wise, or subgraph) has become an indispensable strategy to speed up training large-scale Graph Neural Networks (GNNs). However, existing sampling methods are mostly based on the graph structural information and ignore the dynamicity of optimization, which leads to high variance in estimating the stochastic gradients. The high variance issue can be very pronounced in extremely large graphs, where it results in slow convergence and poor generalization. In this paper, we theoretically analyze the variance of sampling methods and show that, due to the composite structure of empirical risk, the variance of any sampling method can be decomposed into \textit{embedding approximation variance} in the forward stage and \textit{stochastic gradient variance} in the backward stage that necessities mitigating both types of variance to obtain faster convergence rate. We propose a decoupled variance reduction strategy that employs (approximate) gradient information to adaptively sample nodes with minimal variance, and explicitly reduces the variance introduced by embedding approximation. We show theoretically and empirically that the proposed method, even with smaller mini-batch sizes, enjoys a faster convergence rate and entails a better generalization compared to the existing methods.
Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.
We introduce an effective model to overcome the problem of mode collapse when training Generative Adversarial Networks (GAN). Firstly, we propose a new generator objective that finds it better to tackle mode collapse. And, we apply an independent Autoencoders (AE) to constrain the generator and consider its reconstructed samples as "real" samples to slow down the convergence of discriminator that enables to reduce the gradient vanishing problem and stabilize the model. Secondly, from mappings between latent and data spaces provided by AE, we further regularize AE by the relative distance between the latent and data samples to explicitly prevent the generator falling into mode collapse setting. This idea comes when we find a new way to visualize the mode collapse on MNIST dataset. To the best of our knowledge, our method is the first to propose and apply successfully the relative distance of latent and data samples for stabilizing GAN. Thirdly, our proposed model, namely Generative Adversarial Autoencoder Networks (GAAN), is stable and has suffered from neither gradient vanishing nor mode collapse issues, as empirically demonstrated on synthetic, MNIST, MNIST-1K, CelebA and CIFAR-10 datasets. Experimental results show that our method can approximate well multi-modal distribution and achieve better results than state-of-the-art methods on these benchmark datasets. Our model implementation is published here: //github.com/tntrung/gaan