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In the design stage of a randomized experiment, one way to ensure treatment and control groups exhibit similar covariate distributions is to randomize treatment until some prespecified level of covariate balance is satisfied. This experimental design strategy is known as rerandomization. Most rerandomization methods utilize balance metrics based on a quadratic form $v^TAv$ , where $v$ is a vector of covariate mean differences and $A$ is a positive semi-definite matrix. In this work, we derive general results for treatment-versus-control rerandomization schemes that employ quadratic forms for covariate balance. In addition to allowing researchers to quickly derive properties of rerandomization schemes not previously considered, our theoretical results provide guidance on how to choose the matrix $A$ in practice. We find the Mahalanobis and Euclidean distances optimize different measures of covariate balance. Furthermore, we establish how the covariates' eigenstructure and their relationship to the outcomes dictates which matrix $A$ yields the most precise mean-difference estimator for the average treatment effect. We find that the Euclidean distance is minimax optimal, in the sense that the mean-difference estimator's precision is never too far from the optimal choice, regardless of the relationship between covariates and outcomes. Our theoretical results are verified via simulation, where we find that rerandomization using the Euclidean distance has better performance in high-dimensional settings and typically achieves greater variance reduction to the mean-difference estimator than other quadratic forms.

To solve high-dimensional parameter-dependent partial differential equations (pPDEs), a neural network architecture is presented. It is constructed to map parameters of the model data to corresponding finite element solutions. To improve training efficiency and to enable control of the approximation error, the network mimics an adaptive finite element method (AFEM). It outputs a coarse grid solution and a series of corrections as produced in an AFEM, allowing a tracking of the error decay over successive layers of the network. The observed errors are measured by a reliable residual based a posteriori error estimator, enabling the reduction to only few parameters for the approximation in the output of the network. This leads to a problem adapted representation of the solution on locally refined grids. Furthermore, each solution of the AFEM is discretized in a hierarchical basis. For the architecture, convolutional neural networks (CNNs) are chosen. The hierarchical basis then allows to handle sparse images for finely discretized meshes. Additionally, as corrections on finer levels decrease in amplitude, i.e., importance for the overall approximation, the accuracy of the network approximation is allowed to decrease successively. This can either be incorporated in the number of generated high fidelity samples used for training or the size of the network components responsible for the fine grid outputs. The architecture is described and preliminary numerical examples are presented.

We prove that training neural networks on 1-D data is equivalent to solving a convex Lasso problem with a fixed, explicitly defined dictionary matrix of features. The specific dictionary depends on the activation and depth. We consider 2-layer networks with piecewise linear activations, deep narrow ReLU networks with up to 4 layers, and rectangular and tree networks with sign activation and arbitrary depth. Interestingly in ReLU networks, a fourth layer creates features that represent reflections of training data about themselves. The Lasso representation sheds insight to globally optimal networks and the solution landscape.

Generating calibrated and sharp neural network predictive distributions for regression problems is essential for optimal decision-making in many real-world applications. To address the miscalibration issue of neural networks, various methods have been proposed to improve calibration, including post-hoc methods that adjust predictions after training and regularization methods that act during training. While post-hoc methods have shown better improvement in calibration compared to regularization methods, the post-hoc step is completely independent of model training. We introduce a novel end-to-end model training procedure called Quantile Recalibration Training, integrating post-hoc calibration directly into the training process without additional parameters. We also present a unified algorithm that includes our method and other post-hoc and regularization methods, as particular cases. We demonstrate the performance of our method in a large-scale experiment involving 57 tabular regression datasets, showcasing improved predictive accuracy while maintaining calibration. We also conduct an ablation study to evaluate the significance of different components within our proposed method, as well as an in-depth analysis of the impact of the base model and different hyperparameters on predictive accuracy.

Data augmentation, the artificial creation of training data for machine learning by transformations, is a widely studied research field across machine learning disciplines. While it is useful for increasing the generalization capabilities of a model, it can also address many other challenges and problems, from overcoming a limited amount of training data over regularizing the objective to limiting the amount data used to protect privacy. Based on a precise description of the goals and applications of data augmentation (C1) and a taxonomy for existing works (C2), this survey is concerned with data augmentation methods for textual classification and aims to achieve a concise and comprehensive overview for researchers and practitioners (C3). Derived from the taxonomy, we divided more than 100 methods into 12 different groupings and provide state-of-the-art references expounding which methods are highly promising (C4). Finally, research perspectives that may constitute a building block for future work are given (C5).

As soon as abstract mathematical computations were adapted to computation on digital computers, the problem of efficient representation, manipulation, and communication of the numerical values in those computations arose. Strongly related to the problem of numerical representation is the problem of quantization: in what manner should a set of continuous real-valued numbers be distributed over a fixed discrete set of numbers to minimize the number of bits required and also to maximize the accuracy of the attendant computations? This perennial problem of quantization is particularly relevant whenever memory and/or computational resources are severely restricted, and it has come to the forefront in recent years due to the remarkable performance of Neural Network models in computer vision, natural language processing, and related areas. Moving from floating-point representations to low-precision fixed integer values represented in four bits or less holds the potential to reduce the memory footprint and latency by a factor of 16x; and, in fact, reductions of 4x to 8x are often realized in practice in these applications. Thus, it is not surprising that quantization has emerged recently as an important and very active sub-area of research in the efficient implementation of computations associated with Neural Networks. In this article, we survey approaches to the problem of quantizing the numerical values in deep Neural Network computations, covering the advantages/disadvantages of current methods. With this survey and its organization, we hope to have presented a useful snapshot of the current research in quantization for Neural Networks and to have given an intelligent organization to ease the evaluation of future research in this area.

Knowledge graphs capture interlinked information between entities and they represent an attractive source of structured information that can be harnessed for recommender systems. However, existing recommender engines use knowledge graphs by manually designing features, do not allow for end-to-end training, or provide poor scalability. Here we propose Knowledge Graph Convolutional Networks (KGCN), an end-to-end trainable framework that harnesses item relationships captured by the knowledge graph to provide better recommendations. Conceptually, KGCN computes user-specific item embeddings by first applying a trainable function that identifies important knowledge graph relations for a given user and then transforming the knowledge graph into a user-specific weighted graph. Then, KGCN applies a graph convolutional neural network that computes an embedding of an item node by propagating and aggregating knowledge graph neighborhood information. Moreover, to provide better inductive bias KGCN uses label smoothness (LS), which provides regularization over edge weights and we prove that it is equivalent to label propagation scheme on a graph. Finally, We unify KGCN and LS regularization, and present a scalable minibatch implementation for KGCN-LS model. Experiments show that KGCN-LS outperforms strong baselines in four datasets. KGCN-LS also achieves great performance in sparse scenarios and is highly scalable with respect to the knowledge graph size.

Recently, graph neural networks (GNNs) have revolutionized the field of graph representation learning through effectively learned node embeddings, and achieved state-of-the-art results in tasks such as node classification and link prediction. However, current GNN methods are inherently flat and do not learn hierarchical representations of graphs---a limitation that is especially problematic for the task of graph classification, where the goal is to predict the label associated with an entire graph. Here we propose DiffPool, a differentiable graph pooling module that can generate hierarchical representations of graphs and can be combined with various graph neural network architectures in an end-to-end fashion. DiffPool learns a differentiable soft cluster assignment for nodes at each layer of a deep GNN, mapping nodes to a set of clusters, which then form the coarsened input for the next GNN layer. Our experimental results show that combining existing GNN methods with DiffPool yields an average improvement of 5-10% accuracy on graph classification benchmarks, compared to all existing pooling approaches, achieving a new state-of-the-art on four out of five benchmark data sets.

Deep neural networks (DNNs) have been found to be vulnerable to adversarial examples resulting from adding small-magnitude perturbations to inputs. Such adversarial examples can mislead DNNs to produce adversary-selected results. Different attack strategies have been proposed to generate adversarial examples, but how to produce them with high perceptual quality and more efficiently requires more research efforts. In this paper, we propose AdvGAN to generate adversarial examples with generative adversarial networks (GANs), which can learn and approximate the distribution of original instances. For AdvGAN, once the generator is trained, it can generate adversarial perturbations efficiently for any instance, so as to potentially accelerate adversarial training as defenses. We apply AdvGAN in both semi-whitebox and black-box attack settings. In semi-whitebox attacks, there is no need to access the original target model after the generator is trained, in contrast to traditional white-box attacks. In black-box attacks, we dynamically train a distilled model for the black-box model and optimize the generator accordingly. Adversarial examples generated by AdvGAN on different target models have high attack success rate under state-of-the-art defenses compared to other attacks. Our attack has placed the first with 92.76% accuracy on a public MNIST black-box attack challenge.

In this paper, we propose the joint learning attention and recurrent neural network (RNN) models for multi-label classification. While approaches based on the use of either model exist (e.g., for the task of image captioning), training such existing network architectures typically require pre-defined label sequences. For multi-label classification, it would be desirable to have a robust inference process, so that the prediction error would not propagate and thus affect the performance. Our proposed model uniquely integrates attention and Long Short Term Memory (LSTM) models, which not only addresses the above problem but also allows one to identify visual objects of interests with varying sizes without the prior knowledge of particular label ordering. More importantly, label co-occurrence information can be jointly exploited by our LSTM model. Finally, by advancing the technique of beam search, prediction of multiple labels can be efficiently achieved by our proposed network model.