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Deep neural networks provide excellent performance for inverse problems such as denoising. However, neural networks can be sensitive to adversarial or worst-case perturbations. This raises the question of whether such networks can be trained efficiently to be worst-case robust. In this paper, we investigate whether jittering, a simple regularization technique that adds isotropic Gaussian noise during training, is effective for learning worst-case robust estimators for inverse problems. While well studied for prediction in classification tasks, the effectiveness of jittering for inverse problems has not been systematically investigated. In this paper, we present a novel analytical characterization of the optimal $\ell_2$-worst-case robust estimator for linear denoising and show that jittering yields optimal robust denoisers. Furthermore, we examine jittering empirically via training deep neural networks (U-nets) for natural image denoising, deconvolution, and accelerated magnetic resonance imaging (MRI). The results show that jittering significantly enhances the worst-case robustness, but can be suboptimal for inverse problems beyond denoising. Moreover, our results imply that training on real data which often contains slight noise is somewhat robustness enhancing.

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This paper presents a case for exemplar parallelism of neural networks using Go as parallelization framework. Further it is shown that also limited multi-core hardware systems are feasible for these parallelization tasks, as notebooks and single board computer systems. The main question was how much speedup can be generated when using concurrent Go goroutines specifically. A simple concurrent feedforward network for MNIST digit recognition with the programming language Go was created to find the answer. The first findings when using a notebook (Lenovo Yoga 2) showed a speedup of 252% when utilizing 4 goroutines. Testing a single board computer (Banana Pi M3) delivered more convincing results: 320% with 4 goroutines, and 432% with 8 goroutines.

Deep neural networks have shown impressive performance for image-based disease detection. Performance is commonly evaluated through clinical validation on independent test sets to demonstrate clinically acceptable accuracy. Reporting good performance metrics on test sets, however, is not always a sufficient indication of the generalizability and robustness of an algorithm. In particular, when the test data is drawn from the same distribution as the training data, the iid test set performance can be an unreliable estimate of the accuracy on new data. In this paper, we employ stress testing to assess model robustness and subgroup performance disparities in disease detection models. We design progressive stress testing using five different bidirectional and unidirectional image perturbations with six different severity levels. As a use case, we apply stress tests to measure the robustness of disease detection models for chest X-ray and skin lesion images, and demonstrate the importance of studying class and domain-specific model behaviour. Our experiments indicate that some models may yield more robust and equitable performance than others. We also find that pretraining characteristics play an important role in downstream robustness. We conclude that progressive stress testing is a viable and important tool and should become standard practice in the clinical validation of image-based disease detection models.

Invariance describes transformations that do not alter data's underlying semantics. Neural networks that preserve natural invariance capture good inductive biases and achieve superior performance. Hence, modern networks are handcrafted to handle well-known invariances (ex. translations). We propose a framework to learn novel network architectures that capture data-dependent invariances via pruning. Our learned architectures consistently outperform dense neural networks on both vision and tabular datasets in both efficiency and effectiveness. We demonstrate our framework on multiple deep learning models across 3 vision and 40 tabular datasets.

Neural fields, which represent signals as a function parameterized by a neural network, are a promising alternative to traditional discrete vector or grid-based representations. Compared to discrete representations, neural representations both scale well with increasing resolution, are continuous, and can be many-times differentiable. However, given a dataset of signals that we would like to represent, having to optimize a separate neural field for each signal is inefficient, and cannot capitalize on shared information or structures among signals. Existing generalization methods view this as a meta-learning problem and employ gradient-based meta-learning to learn an initialization which is then fine-tuned with test-time optimization, or learn hypernetworks to produce the weights of a neural field. We instead propose a new paradigm that views the large-scale training of neural representations as a part of a partially-observed neural process framework, and leverage neural process algorithms to solve this task. We demonstrate that this approach outperforms both state-of-the-art gradient-based meta-learning approaches and hypernetwork approaches.

Emulator embedded neural networks, which are a type of physics informed neural network, leverage multi-fidelity data sources for efficient design exploration of aerospace engineering systems. Multiple realizations of the neural network models are trained with different random initializations. The ensemble of model realizations is used to assess epistemic modeling uncertainty caused due to lack of training samples. This uncertainty estimation is crucial information for successful goal-oriented adaptive learning in an aerospace system design exploration. However, the costs of training the ensemble models often become prohibitive and pose a computational challenge, especially when the models are not trained in parallel during adaptive learning. In this work, a new type of emulator embedded neural network is presented using the rapid neural network paradigm. Unlike the conventional neural network training that optimizes the weights and biases of all the network layers by using gradient-based backpropagation, rapid neural network training adjusts only the last layer connection weights by applying a linear regression technique. It is found that the proposed emulator embedded neural network trains near-instantaneously, typically without loss of prediction accuracy. The proposed method is demonstrated on multiple analytical examples, as well as an aerospace flight parameter study of a generic hypersonic vehicle.

Recently, graph neural networks (GNNs) have been widely used for document classification. However, most existing methods are based on static word co-occurrence graphs without sentence-level information, which poses three challenges:(1) word ambiguity, (2) word synonymity, and (3) dynamic contextual dependency. To address these challenges, we propose a novel GNN-based sparse structure learning model for inductive document classification. Specifically, a document-level graph is initially generated by a disjoint union of sentence-level word co-occurrence graphs. Our model collects a set of trainable edges connecting disjoint words between sentences and employs structure learning to sparsely select edges with dynamic contextual dependencies. Graphs with sparse structures can jointly exploit local and global contextual information in documents through GNNs. For inductive learning, the refined document graph is further fed into a general readout function for graph-level classification and optimization in an end-to-end manner. Extensive experiments on several real-world datasets demonstrate that the proposed model outperforms most state-of-the-art results, and reveal the necessity to learn sparse structures for each document.

We consider the problem of explaining the predictions of graph neural networks (GNNs), which otherwise are considered as black boxes. Existing methods invariably focus on explaining the importance of graph nodes or edges but ignore the substructures of graphs, which are more intuitive and human-intelligible. In this work, we propose a novel method, known as SubgraphX, to explain GNNs by identifying important subgraphs. Given a trained GNN model and an input graph, our SubgraphX explains its predictions by efficiently exploring different subgraphs with Monte Carlo tree search. To make the tree search more effective, we propose to use Shapley values as a measure of subgraph importance, which can also capture the interactions among different subgraphs. To expedite computations, we propose efficient approximation schemes to compute Shapley values for graph data. Our work represents the first attempt to explain GNNs via identifying subgraphs explicitly and directly. Experimental results show that our SubgraphX achieves significantly improved explanations, while keeping computations at a reasonable level.

Ensembles over neural network weights trained from different random initialization, known as deep ensembles, achieve state-of-the-art accuracy and calibration. The recently introduced batch ensembles provide a drop-in replacement that is more parameter efficient. In this paper, we design ensembles not only over weights, but over hyperparameters to improve the state of the art in both settings. For best performance independent of budget, we propose hyper-deep ensembles, a simple procedure that involves a random search over different hyperparameters, themselves stratified across multiple random initializations. Its strong performance highlights the benefit of combining models with both weight and hyperparameter diversity. We further propose a parameter efficient version, hyper-batch ensembles, which builds on the layer structure of batch ensembles and self-tuning networks. The computational and memory costs of our method are notably lower than typical ensembles. On image classification tasks, with MLP, LeNet, and Wide ResNet 28-10 architectures, our methodology improves upon both deep and batch ensembles.

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.

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.

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