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Reinforcement learning (RL) aims to find an optimal policy by interaction with an environment. Consequently, learning complex behavior requires a vast number of samples, which can be prohibitive in practice. Nevertheless, instead of systematically reasoning and actively choosing informative samples, policy gradients for local search are often obtained from random perturbations. These random samples yield high variance estimates and hence are sub-optimal in terms of sample complexity. Actively selecting informative samples is at the core of Bayesian optimization, which constructs a probabilistic surrogate of the objective from past samples to reason about informative subsequent ones. In this paper, we propose to join both worlds. We develop an algorithm utilizing a probabilistic model of the objective function and its gradient. Based on the model, the algorithm decides where to query a noisy zeroth-order oracle to improve the gradient estimates. The resulting algorithm is a novel type of policy search method, which we compare to existing black-box algorithms. The comparison reveals improved sample complexity and reduced variance in extensive empirical evaluations on synthetic objectives. Further, we highlight the benefits of active sampling on popular RL benchmarks.

Optimization problems are crucial in artificial intelligence. Optimization algorithms are generally used to adjust the performance of artificial intelligence models to minimize the error of mapping inputs to outputs. Current evaluation methods on optimization algorithms generally consider the performance in terms of quality. However, not all optimization algorithms for all test cases are evaluated equal from quality, the computation time should be also considered for optimization tasks. In this paper, we investigate the quality and computation time of optimization algorithms in optimization problems, instead of the one-for-all evaluation of quality. We select the well-known optimization algorithms (Bayesian optimization and evolutionary algorithms) and evaluate them on the benchmark test functions in terms of quality and computation time. The results show that BO is suitable to be applied in the optimization tasks that are needed to obtain desired quality in the limited function evaluations, and the EAs are suitable to search the optimal of the tasks that are allowed to find the optimal solution with enough function evaluations. This paper provides the recommendation to select suitable optimization algorithms for optimization problems with different numbers of function evaluations, which contributes to the efficiency that obtains the desired quality with less computation time for optimization problems.

Graphs are ubiquitous in many applications, such as social networks, knowledge graphs, smart grids, etc.. Graph neural networks (GNN) are the current state-of-the-art for these applications, and yet remain obscure to humans. Explaining the GNN predictions can add transparency. However, as many graphs are not static but continuously evolving, explaining changes in predictions between two graph snapshots is different but equally important. Prior methods only explain static predictions or generate coarse or irrelevant explanations for dynamic predictions. We define the problem of explaining evolving GNN predictions and propose an axiomatic attribution method to uniquely decompose the change in a prediction to paths on computation graphs. The attribution to many paths involving high-degree nodes is still not interpretable, while simply selecting the top important paths can be suboptimal in approximating the change. We formulate a novel convex optimization problem to optimally select the paths that explain the prediction evolution. Theoretically, we prove that the existing method based on Layer-Relevance-Propagation (LRP) is a special case of the proposed algorithm when an empty graph is compared with. Empirically, on seven graph datasets, with a novel metric designed for evaluating explanations of prediction change, we demonstrate the superiority of the proposed approach over existing methods, including LRP, DeepLIFT, and other path selection methods.

This paper introduces a new class of numerical methods for the time integration of evolution equations set as Cauchy problems of ODEs or PDEs. The systematic design of these methods mixes the Runge-Kutta collocation formalism with collocation techniques, in such a way that the methods are linearly implicit and have high order. The fact that these methods are implicit allows to avoid CFL conditions when the large systems to integrate come from the space discretization of evolution PDEs. Moreover, these methods are expected to be efficient since they only require to solve one linear system of equations at each time step, and efficient techniques from the literature can be used to do so. After the introduction of the methods, we set suitable definitions of consistency and stability for these methods. This allows for a proof that arbitrarily high order linearly implicit methods exist and converge when applied to ODEs. Eventually, we perform numerical experiments on ODEs and PDEs that illustrate our theoretical results for ODEs, and compare our methods with standard methods for several evolution PDEs.

Graph Neural Networks (GNNs) are widely used for analyzing graph-structured data. Most GNN methods are highly sensitive to the quality of graph structures and usually require a perfect graph structure for learning informative embeddings. However, the pervasiveness of noise in graphs necessitates learning robust representations for real-world problems. To improve the robustness of GNN models, many studies have been proposed around the central concept of Graph Structure Learning (GSL), which aims to jointly learn an optimized graph structure and corresponding representations. Towards this end, in the presented survey, we broadly review recent progress of GSL methods for learning robust representations. Specifically, we first formulate a general paradigm of GSL, and then review state-of-the-art methods classified by how they model graph structures, followed by applications that incorporate the idea of GSL in other graph tasks. Finally, we point out some issues in current studies and discuss future directions.

Graph convolution is the core of most Graph Neural Networks (GNNs) and usually approximated by message passing between direct (one-hop) neighbors. In this work, we remove the restriction of using only the direct neighbors by introducing a powerful, yet spatially localized graph convolution: Graph diffusion convolution (GDC). GDC leverages generalized graph diffusion, examples of which are the heat kernel and personalized PageRank. It alleviates the problem of noisy and often arbitrarily defined edges in real graphs. We show that GDC is closely related to spectral-based models and thus combines the strengths of both spatial (message passing) and spectral methods. We demonstrate that replacing message passing with graph diffusion convolution consistently leads to significant performance improvements across a wide range of models on both supervised and unsupervised tasks and a variety of datasets. Furthermore, GDC is not limited to GNNs but can trivially be combined with any graph-based model or algorithm (e.g. spectral clustering) without requiring any changes to the latter or affecting its computational complexity. Our implementation is available online.

Network representation learning in low dimensional vector space has attracted considerable attention in both academic and industrial domains. Most real-world networks are dynamic with addition/deletion of nodes and edges. The existing graph embedding methods are designed for static networks and they cannot capture evolving patterns in a large dynamic network. In this paper, we propose a dynamic embedding method, dynnode2vec, based on the well-known graph embedding method node2vec. Node2vec is a random walk based embedding method for static networks. Applying static network embedding in dynamic settings has two crucial problems: 1) Generating random walks for every time step is time consuming 2) Embedding vector spaces in each timestamp are different. In order to tackle these challenges, dynnode2vec uses evolving random walks and initializes the current graph embedding with previous embedding vectors. We demonstrate the advantages of the proposed dynamic network embedding by conducting empirical evaluations on several large dynamic network datasets.

We present a new approach for learning graph embeddings, that relies on structural measures of node similarities for generation of training data. The model learns node embeddings that are able to approximate a given measure, such as the shortest path distance or any other. Evaluations of the proposed model on semantic similarity and word sense disambiguation tasks (using WordNet as the source of gold similarities) show that our method yields state-of-the-art results, but also is capable in certain cases to yield even better performance than the input similarity measure. The model is computationally efficient, orders of magnitude faster than the direct computation of graph distances.

Deep learning has made remarkable achievement in many fields. However, learning the parameters of neural networks usually demands a large amount of labeled data. The algorithms of deep learning, therefore, encounter difficulties when applied to supervised learning where only little data are available. This specific task is called few-shot learning. To address it, we propose a novel algorithm for few-shot learning using discrete geometry, in the sense that the samples in a class are modeled as a reduced simplex. The volume of the simplex is used for the measurement of class scatter. During testing, combined with the test sample and the points in the class, a new simplex is formed. Then the similarity between the test sample and the class can be quantized with the ratio of volumes of the new simplex to the original class simplex. Moreover, we present an approach to constructing simplices using local regions of feature maps yielded by convolutional neural networks. Experiments on Omniglot and miniImageNet verify the effectiveness of our simplex algorithm on few-shot learning.

Fully convolutional deep neural networks have been asserted to be fast and precise frameworks with great potential in image segmentation. One of the major challenges in utilizing such networks raises when data is unbalanced, which is common in many medical imaging applications such as lesion segmentation where lesion class voxels are often much lower in numbers than non-lesion voxels. A trained network with unbalanced data may make predictions with high precision and low recall, being severely biased towards the non-lesion class which is particularly undesired in medical applications where false negatives are actually more important than false positives. Various methods have been proposed to address this problem including two step training, sample re-weighting, balanced sampling, and similarity loss functions. In this paper we developed a patch-wise 3D densely connected network with an asymmetric loss function, where we used large overlapping image patches for intrinsic and extrinsic data augmentation, a patch selection algorithm, and a patch prediction fusion strategy based on B-spline weighted soft voting to take into account the uncertainty of prediction in patch borders. We applied this method to lesion segmentation based on the MSSEG 2016 and ISBI 2015 challenges, where we achieved average Dice similarity coefficient of 69.9% and 65.74%, respectively. In addition to the proposed loss, we trained our network with focal and generalized Dice loss functions. Significant improvement in $F_1$ and $F_2$ scores and the APR curve was achieved in test using the asymmetric similarity loss layer and our 3D patch prediction fusion. The asymmetric similarity loss based on $F_\beta$ scores generalizes the Dice similarity coefficient and can be effectively used with the patch-wise strategy developed here to train fully convolutional deep neural networks for highly unbalanced image segmentation.