Inspired by recent strides in empirical efficacy of implicit learning in many robotics tasks, we seek to understand the theoretical benefits of implicit formulations in the face of nearly discontinuous functions, common characteristics for systems that make and break contact with the environment such as in legged locomotion and manipulation. We present and motivate three formulations for learning a function: one explicit and two implicit. We derive generalization bounds for each of these three approaches, exposing where explicit and implicit methods alike based on prediction error losses typically fail to produce tight bounds, in contrast to other implicit methods with violation-based loss definitions that can be fundamentally more robust to steep slopes. Furthermore, we demonstrate that this violation implicit loss can tightly bound graph distance, a quantity that often has physical roots and handles noise in inputs and outputs alike, instead of prediction losses which consider output noise only. Our insights into the generalizability and physical relevance of violation implicit formulations match evidence from prior works and are validated through a toy problem, inspired by rigid-contact models and referenced throughout our theoretical analysis.
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Graph machine learning has been extensively studied in both academia and industry. Although booming with a vast number of emerging methods and techniques, most of the literature is built on the I.I.D. hypothesis, i.e., testing and training graph data are independent and identically distributed. However, this I.I.D. hypothesis can hardly be satisfied in many real-world graph scenarios where the model performance substantially degrades when there exist distribution shifts between testing and training graph data. To solve this critical problem, out-of-distribution (OOD) generalization on graphs, which goes beyond the I.I.D. hypothesis, has made great progress and attracted ever-increasing attention from the research community. In this paper, we comprehensively survey OOD generalization on graphs and present a detailed review of recent advances in this area. First, we provide a formal problem definition of OOD generalization on graphs. Second, we categorize existing methods into three classes from conceptually different perspectives, i.e., data, model, and learning strategy, based on their positions in the graph machine learning pipeline, followed by detailed discussions for each category. We also review the theories related to OOD generalization on graphs and introduce the commonly used graph datasets for thorough evaluations. Last but not least, we share our insights on future research directions. This paper is the first systematic and comprehensive review of OOD generalization on graphs, to the best of our knowledge.
During the training process, deep neural networks implicitly learn to represent the input data samples through a hierarchy of features, where the size of the hierarchy is determined by the number of layers. In this paper, we focus on enforcing the discriminative power of the high-level representations, that are typically learned by the deeper layers (closer to the output). To this end, we introduce a new loss term inspired by the Gini impurity, which is aimed at minimizing the entropy (increasing the discriminative power) of individual high-level features with respect to the class labels. Although our Gini loss induces highly-discriminative features, it does not ensure that the distribution of the high-level features matches the distribution of the classes. As such, we introduce another loss term to minimize the Kullback-Leibler divergence between the two distributions. We conduct experiments on two image classification data sets (CIFAR-100 and Caltech 101), considering multiple neural architectures ranging from convolutional networks (ResNet-17, ResNet-18, ResNet-50) to transformers (CvT). Our empirical results show that integrating our novel loss terms into the training objective consistently outperforms the models trained with cross-entropy alone.
Researchers usually discretize a continuous dependent variable into two target classes by introducing an artificial discretization threshold (e.g., median). However, such discretization may introduce noise (i.e., discretization noise) due to ambiguous class loyalty of data points that are close to the artificial threshold. Previous studies do not provide a clear directive on the impact of discretization noise on the classifiers and how to handle such noise. In this paper, we propose a framework to help researchers and practitioners systematically estimate the impact of discretization noise on classifiers in terms of its impact on various performance measures and the interpretation of classifiers. Through a case study of 7 software engineering datasets, we find that: 1) discretization noise affects the different performance measures of a classifier differently for different datasets; 2) Though the interpretation of the classifiers are impacted by the discretization noise on the whole, the top 3 most important features are not affected by the discretization noise. Therefore, we suggest that practitioners and researchers use our framework to understand the impact of discretization noise on the performance of their built classifiers and estimate the exact amount of discretization noise to be discarded from the dataset to avoid the negative impact of such noise.
This dissertation studies a fundamental open challenge in deep learning theory: why do deep networks generalize well even while being overparameterized, unregularized and fitting the training data to zero error? In the first part of the thesis, we will empirically study how training deep networks via stochastic gradient descent implicitly controls the networks' capacity. Subsequently, to show how this leads to better generalization, we will derive {\em data-dependent} {\em uniform-convergence-based} generalization bounds with improved dependencies on the parameter count. Uniform convergence has in fact been the most widely used tool in deep learning literature, thanks to its simplicity and generality. Given its popularity, in this thesis, we will also take a step back to identify the fundamental limits of uniform convergence as a tool to explain generalization. In particular, we will show that in some example overparameterized settings, {\em any} uniform convergence bound will provide only a vacuous generalization bound. With this realization in mind, in the last part of the thesis, we will change course and introduce an {\em empirical} technique to estimate generalization using unlabeled data. Our technique does not rely on any notion of uniform-convergece-based complexity and is remarkably precise. We will theoretically show why our technique enjoys such precision. We will conclude by discussing how future work could explore novel ways to incorporate distributional assumptions in generalization bounds (such as in the form of unlabeled data) and explore other tools to derive bounds, perhaps by modifying uniform convergence or by developing completely new tools altogether.
Classic machine learning methods are built on the $i.i.d.$ assumption that training and testing data are independent and identically distributed. However, in real scenarios, the $i.i.d.$ assumption can hardly be satisfied, rendering the sharp drop of classic machine learning algorithms' performances under distributional shifts, which indicates the significance of investigating the Out-of-Distribution generalization problem. Out-of-Distribution (OOD) generalization problem addresses the challenging setting where the testing distribution is unknown and different from the training. This paper serves as the first effort to systematically and comprehensively discuss the OOD generalization problem, from the definition, methodology, evaluation to the implications and future directions. Firstly, we provide the formal definition of the OOD generalization problem. Secondly, existing methods are categorized into three parts based on their positions in the whole learning pipeline, namely unsupervised representation learning, supervised model learning and optimization, and typical methods for each category are discussed in detail. We then demonstrate the theoretical connections of different categories, and introduce the commonly used datasets and evaluation metrics. Finally, we summarize the whole literature and raise some future directions for OOD generalization problem. The summary of OOD generalization methods reviewed in this survey can be found at //out-of-distribution-generalization.com.
This book develops an effective theory approach to understanding deep neural networks of practical relevance. Beginning from a first-principles component-level picture of networks, we explain how to determine an accurate description of the output of trained networks by solving layer-to-layer iteration equations and nonlinear learning dynamics. A main result is that the predictions of networks are described by nearly-Gaussian distributions, with the depth-to-width aspect ratio of the network controlling the deviations from the infinite-width Gaussian description. We explain how these effectively-deep networks learn nontrivial representations from training and more broadly analyze the mechanism of representation learning for nonlinear models. From a nearly-kernel-methods perspective, we find that the dependence of such models' predictions on the underlying learning algorithm can be expressed in a simple and universal way. To obtain these results, we develop the notion of representation group flow (RG flow) to characterize the propagation of signals through the network. By tuning networks to criticality, we give a practical solution to the exploding and vanishing gradient problem. We further explain how RG flow leads to near-universal behavior and lets us categorize networks built from different activation functions into universality classes. Altogether, we show that the depth-to-width ratio governs the effective model complexity of the ensemble of trained networks. By using information-theoretic techniques, we estimate the optimal aspect ratio at which we expect the network to be practically most useful and show how residual connections can be used to push this scale to arbitrary depths. With these tools, we can learn in detail about the inductive bias of architectures, hyperparameters, and optimizers.
Approaches based on deep neural networks have achieved striking performance when testing data and training data share similar distribution, but can significantly fail otherwise. Therefore, eliminating the impact of distribution shifts between training and testing data is crucial for building performance-promising deep models. Conventional methods assume either the known heterogeneity of training data (e.g. domain labels) or the approximately equal capacities of different domains. In this paper, we consider a more challenging case where neither of the above assumptions holds. We propose to address this problem by removing the dependencies between features via learning weights for training samples, which helps deep models get rid of spurious correlations and, in turn, concentrate more on the true connection between discriminative features and labels. Extensive experiments clearly demonstrate the effectiveness of our method on multiple distribution generalization benchmarks compared with state-of-the-art counterparts. Through extensive experiments on distribution generalization benchmarks including PACS, VLCS, MNIST-M, and NICO, we show the effectiveness of our method compared with state-of-the-art counterparts.
This paper serves as a survey of recent advances in large margin training and its theoretical foundations, mostly for (nonlinear) deep neural networks (DNNs) that are probably the most prominent machine learning models for large-scale data in the community over the past decade. We generalize the formulation of classification margins from classical research to latest DNNs, summarize theoretical connections between the margin, network generalization, and robustness, and introduce recent efforts in enlarging the margins for DNNs comprehensively. Since the viewpoint of different methods is discrepant, we categorize them into groups for ease of comparison and discussion in the paper. Hopefully, our discussions and overview inspire new research work in the community that aim to improve the performance of DNNs, and we also point to directions where the large margin principle can be verified to provide theoretical evidence why certain regularizations for DNNs function well in practice. We managed to shorten the paper such that the crucial spirit of large margin learning and related methods are better emphasized.
Discovering causal structure among a set of variables is a fundamental problem in many empirical sciences. Traditional score-based casual discovery methods rely on various local heuristics to search for a Directed Acyclic Graph (DAG) according to a predefined score function. While these methods, e.g., greedy equivalence search, may have attractive results with infinite samples and certain model assumptions, they are usually less satisfactory in practice due to finite data and possible violation of assumptions. Motivated by recent advances in neural combinatorial optimization, we propose to use Reinforcement Learning (RL) to search for the DAG with the best scoring. Our encoder-decoder model takes observable data as input and generates graph adjacency matrices that are used to compute rewards. The reward incorporates both the predefined score function and two penalty terms for enforcing acyclicity. In contrast with typical RL applications where the goal is to learn a policy, we use RL as a search strategy and our final output would be the graph, among all graphs generated during training, that achieves the best reward. We conduct experiments on both synthetic and real datasets, and show that the proposed approach not only has an improved search ability but also allows a flexible score function under the acyclicity constraint.
The key issue of few-shot learning is learning to generalize. In this paper, we propose a large margin principle to improve the generalization capacity of metric based methods for few-shot learning. To realize it, we develop a unified framework to learn a more discriminative metric space by augmenting the softmax classification loss function with a large margin distance loss function for training. Extensive experiments on two state-of-the-art few-shot learning models, graph neural networks and prototypical networks, show that our method can improve the performance of existing models substantially with very little computational overhead, demonstrating the effectiveness of the large margin principle and the potential of our method.
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