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In recent years, deep neural networks have defined the state-of-the-art in semantic segmentation where their predictions are constrained to a predefined set of semantic classes. They are to be deployed in applications such as automated driving, although their categorically confined expressive power runs contrary to such open world scenarios. Thus, the detection and segmentation of objects from outside their predefined semantic space, i.e., out-of-distribution (OoD) objects, is of highest interest. Since uncertainty estimation methods like softmax entropy or Bayesian models are sensitive to erroneous predictions, these methods are a natural baseline for OoD detection. Here, we present a method for obtaining uncertainty scores from pixel-wise loss gradients which can be computed efficiently during inference. Our approach is simple to implement for a large class of models, does not require any additional training or auxiliary data and can be readily used on pre-trained segmentation models. Our experiments show the ability of our method to identify wrong pixel classifications and to estimate prediction quality at negligible computational overhead. In particular, we observe superior performance in terms of OoD segmentation to comparable baselines on the SegmentMeIfYouCan benchmark, clearly outperforming other methods.

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Deep neural networks have demonstrated superior performance in artificial intelligence applications, but the opaqueness of their inner working mechanism is one major drawback in their application. The prevailing unit-based interpretation is a statistical observation of stimulus-response data, which fails to show a detailed internal process of inherent mechanisms of neural networks. In this work, we analyze a convolutional neural network (CNN) trained in the classification task and present an algorithm to extract the diffusion pathways of individual pixels to identify the locations of pixels in an input image associated with object classes. The pathways allow us to test the causal components which are important for classification and the pathway-based representations are clearly distinguishable between categories. We find that the few largest pathways of an individual pixel from an image tend to cross the feature maps in each layer that is important for classification. And the large pathways of images of the same category are more consistent in their trends than those of different categories. We also apply the pathways to understanding adversarial attacks, object completion, and movement perception. Further, the total number of pathways on feature maps in all layers can clearly discriminate the original, deformed, and target samples.

The fairness of a deep neural network is strongly affected by dataset bias and spurious correlations, both of which are usually present in modern feature-rich and complex visual datasets. Due to the difficulty and variability of the task, no single de-biasing method has been universally successful. In particular, implicit methods not requiring explicit knowledge of bias variables are especially relevant for real-world applications. We propose a novel implicit mitigation method using a Bayesian neural network, allowing us to leverage the relationship between epistemic uncertainties and the presence of bias or spurious correlations in a sample. Our proposed posterior estimate sharpening procedure encourages the network to focus on core features that do not contribute to high uncertainties. Experimental results on three benchmark datasets demonstrate that Bayesian networks with sharpened posterior estimates perform comparably to prior existing methods and show potential worthy of further exploration.

Training a high-quality deep neural network requires choosing suitable hyperparameters, which is a non-trivial and expensive process. Current works try to automatically optimize or design principles of hyperparameters, such that they can generalize to diverse unseen scenarios. However, most designs or optimization methods are agnostic to the choice of network structures, and thus largely ignore the impact of neural architectures on hyperparameters. In this work, we precisely characterize the dependence of initializations and maximal learning rates on the network architecture, which includes the network depth, width, convolutional kernel size, and connectivity patterns. By pursuing every parameter to be maximally updated with the same mean squared change in pre-activations, we can generalize our initialization and learning rates across MLPs (multi-layer perception) and CNNs (convolutional neural network) with sophisticated graph topologies. We verify our principles with comprehensive experiments. More importantly, our strategy further sheds light on advancing current benchmarks for architecture design. A fair comparison of AutoML algorithms requires accurate network rankings. However, we demonstrate that network rankings can be easily changed by better training networks in benchmarks with our architecture-aware learning rates and initialization.

Research interests in the robustness of deep neural networks against domain shifts have been rapidly increasing in recent years. Most existing works, however, focus on improving the accuracy of the model, not the calibration performance which is another important requirement for trustworthy AI systems. Temperature scaling (TS), an accuracy-preserving post-hoc calibration method, has been proven to be effective in in-domain settings, but not in out-of-domain (OOD) due to the difficulty in obtaining a validation set for the unseen domain beforehand. In this paper, we propose consistency-guided temperature scaling (CTS), a new temperature scaling strategy that can significantly enhance the OOD calibration performance by providing mutual supervision among data samples in the source domains. Motivated by our observation that over-confidence stemming from inconsistent sample predictions is the main obstacle to OOD calibration, we propose to guide the scaling process by taking consistencies into account in terms of two different aspects -- style and content -- which are the key components that can well-represent data samples in multi-domain settings. Experimental results demonstrate that our proposed strategy outperforms existing works, achieving superior OOD calibration performance on various datasets. This can be accomplished by employing only the source domains without compromising accuracy, making our scheme directly applicable to various trustworthy AI systems.

Recently, graph neural networks have been gaining a lot of attention to simulate dynamical systems due to their inductive nature leading to zero-shot generalizability. Similarly, physics-informed inductive biases in deep-learning frameworks have been shown to give superior performance in learning the dynamics of physical systems. There is a growing volume of literature that attempts to combine these two approaches. Here, we evaluate the performance of thirteen different graph neural networks, namely, Hamiltonian and Lagrangian graph neural networks, graph neural ODE, and their variants with explicit constraints and different architectures. We briefly explain the theoretical formulation highlighting the similarities and differences in the inductive biases and graph architecture of these systems. We evaluate these models on spring, pendulum, gravitational, and 3D deformable solid systems to compare the performance in terms of rollout error, conserved quantities such as energy and momentum, and generalizability to unseen system sizes. Our study demonstrates that GNNs with additional inductive biases, such as explicit constraints and decoupling of kinetic and potential energies, exhibit significantly enhanced performance. Further, all the physics-informed GNNs exhibit zero-shot generalizability to system sizes an order of magnitude larger than the training system, thus providing a promising route to simulate large-scale realistic systems.

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.

Recently, neural networks have been widely used in e-commerce recommender systems, owing to the rapid development of deep learning. We formalize the recommender system as a sequential recommendation problem, intending to predict the next items that the user might be interacted with. Recent works usually give an overall embedding from a user's behavior sequence. However, a unified user embedding cannot reflect the user's multiple interests during a period. In this paper, we propose a novel controllable multi-interest framework for the sequential recommendation, called ComiRec. Our multi-interest module captures multiple interests from user behavior sequences, which can be exploited for retrieving candidate items from the large-scale item pool. These items are then fed into an aggregation module to obtain the overall recommendation. The aggregation module leverages a controllable factor to balance the recommendation accuracy and diversity. We conduct experiments for the sequential recommendation on two real-world datasets, Amazon and Taobao. Experimental results demonstrate that our framework achieves significant improvements over state-of-the-art models. Our framework has also been successfully deployed on the offline Alibaba distributed cloud platform.

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.

Deep convolutional neural networks (CNNs) have recently achieved great success in many visual recognition tasks. However, existing deep neural network models are computationally expensive and memory intensive, hindering their deployment in devices with low memory resources or in applications with strict latency requirements. Therefore, a natural thought is to perform model compression and acceleration in deep networks without significantly decreasing the model performance. During the past few years, tremendous progress has been made in this area. In this paper, we survey the recent advanced techniques for compacting and accelerating CNNs model developed. These techniques are roughly categorized into four schemes: parameter pruning and sharing, low-rank factorization, transferred/compact convolutional filters, and knowledge distillation. Methods of parameter pruning and sharing will be described at the beginning, after that the other techniques will be introduced. For each scheme, we provide insightful analysis regarding the performance, related applications, advantages, and drawbacks etc. Then we will go through a few very recent additional successful methods, for example, dynamic capacity networks and stochastic depths networks. After that, we survey the evaluation matrix, the main datasets used for evaluating the model performance and recent benchmarking efforts. Finally, we conclude this paper, discuss remaining challenges and possible directions on this topic.

A variety of deep neural networks have been applied in medical image segmentation and achieve good performance. Unlike natural images, medical images of the same imaging modality are characterized by the same pattern, which indicates that same normal organs or tissues locate at similar positions in the images. Thus, in this paper we try to incorporate the prior knowledge of medical images into the structure of neural networks such that the prior knowledge can be utilized for accurate segmentation. Based on this idea, we propose a novel deep network called knowledge-based fully convolutional network (KFCN) for medical image segmentation. The segmentation function and corresponding error is analyzed. We show the existence of an asymptotically stable region for KFCN which traditional FCN doesn't possess. Experiments validate our knowledge assumption about the incorporation of prior knowledge into the convolution kernels of KFCN and show that KFCN can achieve a reasonable segmentation and a satisfactory accuracy.

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