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In this paper, we propose a novel sequential data-driven method for dealing with equilibrium based chemical simulations, which can be seen as a specific machine learning approach called active learning. The underlying idea of our approach is to consider the function to estimate as a sample of a Gaussian process which allows us to compute the global uncertainty on the function estimation. Thanks to this estimation and with almost no parameter to tune, the proposed method sequentially chooses the most relevant input data at which the function to estimate has to be evaluated to build a surrogate model. Hence, the number of evaluations of the function to estimate is dramatically limited. Our active learning method is validated through numerical experiments and applied to a complex chemical system commonly used in geoscience.

As a fundamental issue in network analysis, structural node similarity has received much attention in academia and is adopted in a wide range of applications. Among these proposed structural node similarity measures, role similarity stands out because of satisfying several axiomatic properties including automorphism conformation. Existing role similarity metrics cannot handle top-k queries on large real-world networks due to the high time and space cost. In this paper, we propose a new role similarity metric, namely \textsf{ForestSim}. We prove that \textsf{ForestSim} is an admissible role similarity metric and devise the corresponding top-k similarity search algorithm, namely \textsf{ForestSimSearch}, which is able to process a top-k query in $O(k)$ time once the precomputation is finished. Moreover, we speed up the precomputation by using a fast approximate algorithm to compute the diagonal entries of the forest matrix, which reduces the time and space complexity of the precomputation to $O(\epsilon^{-2}m\log^5{n}\log{\frac{1}{\epsilon}})$ and $O(m\log^3{n})$, respectively. Finally, we conduct extensive experiments on 26 real-world networks. The results show that \textsf{ForestSim} works efficiently on million-scale networks and achieves comparable performance to the state-of-art methods.

This paper describes and compares some structure preserving techniques for the solution of linear discrete ill-posed problems with the t-product. A new randomized tensor singular value decomposition (R-tSVD) with a t-product is presented for low tubal rank tensor approximations. Regularization of linear inverse problems by truncated tensor eigenvalue decomposition (T-tEVD), truncated tSVD (T-tSVD), randomized T-tSVD (RT-tSVD), t-product Golub-Kahan bidiagonalization (tGKB) process, and t-product Lanczos (t-Lanczos) process are considered. A solution method that is based on reusing tensor Krylov subspaces generated by the tGKB process is described. The regularization parameter is the number of iterations required by each method. The discrepancy principle is used to determine this parameter. Solution methods that are based on truncated iterations are compared with solution methods that combine Tikhonov regularization with the tGKB and t-Lanczos processes. Computed examples illustrate the performance of these methods when applied to image and gray-scale video restorations. Our new RT-tSVD method is seen to require less CPU time and yields restorations of higher quality than the T-tSVD method.

Implicit Processes (IPs) are flexible priors that can describe models such as Bayesian neural networks, neural samplers and data generators. IPs allow for approximate inference in function-space. This avoids some degenerate problems of parameter-space approximate inference due to the high number of parameters and strong dependencies. For this, an extra IP is often used to approximate the posterior of the prior IP. However, simultaneously adjusting the parameters of the prior IP and the approximate posterior IP is a challenging task. Existing methods that can tune the prior IP result in a Gaussian predictive distribution, which fails to capture important data patterns. By contrast, methods producing flexible predictive distributions by using another IP to approximate the posterior process cannot fit the prior IP to the observed data. We propose here a method that can carry out both tasks. For this, we rely on an inducing-point representation of the prior IP, as often done in the context of sparse Gaussian processes. The result is a scalable method for approximate inference with IPs that can tune the prior IP parameters to the data, and that provides accurate non-Gaussian predictive distributions.

Data mining techniques offer great opportunities for developing ethics lines, tools for communication, participation and innovation whose main aim is to ensure improvements and compliance with the values, conduct and commitments making up the code of ethics. The aim of this study is to suggest a process for exploiting the data generated by the data generated and collected from an ethics line by extracting rules of association and applying the Apriori algorithm. This makes it possible to identify anomalies and behaviour patterns requiring action to review, correct, promote or expand them, as appropriate. Finally, I offer a simulated application of the Apriori algorithm, supplying it with synthetic data to find out its potential, strengths and limitations.

We present two methods that combine image reconstruction and edge detection in computed tomography (CT) scans. Our first method is as an extension of the prominent filtered backprojection algorithm. In our second method we employ $\ell^{1}$-regularization for stable calculation of the gradient. As opposed to the first method, we show that this approach is able to compensate for undersampled CT data.

Modern pattern recognition tasks use complex algorithms that take advantage of large datasets to make more accurate predictions than traditional algorithms such as decision trees or k-nearest-neighbor better suited to describe simple structures. While increased accuracy is often crucial, less complexity also has value. This paper proposes a training data selection algorithm that identifies multiple subsets with simple structures. A learning algorithm trained on such a subset can classify an instance belonging to the subset with better accuracy than the traditional learning algorithms. In other words, while existing pattern recognition algorithms attempt to learn a global mapping function to represent the entire dataset, we argue that an ensemble of simple local patterns may better describe the data. Hence the sub-setting algorithm identifies multiple subsets with simple local patterns by identifying similar instances in the neighborhood of an instance. This motivation has similarities to that of gradient boosted trees but focuses on the explainability of the model that is missing for boosted trees. The proposed algorithm thus balances accuracy and explainable machine learning by identifying a limited number of subsets with simple structures. We applied the proposed algorithm to the international stroke dataset to predict the probability of survival. Our bottom-up sub-setting algorithm performed on an average 15% better than the top-down decision tree learned on the entire dataset. The different decision trees learned on the identified subsets use some of the previously unused features by the whole dataset decision tree, and each subset represents a distinct population of data.

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.

Attributed graph clustering is challenging as it requires joint modelling of graph structures and node attributes. Recent progress on graph convolutional networks has proved that graph convolution is effective in combining structural and content information, and several recent methods based on it have achieved promising clustering performance on some real attributed networks. However, there is limited understanding of how graph convolution affects clustering performance and how to properly use it to optimize performance for different graphs. Existing methods essentially use graph convolution of a fixed and low order that only takes into account neighbours within a few hops of each node, which underutilizes node relations and ignores the diversity of graphs. In this paper, we propose an adaptive graph convolution method for attributed graph clustering that exploits high-order graph convolution to capture global cluster structure and adaptively selects the appropriate order for different graphs. We establish the validity of our method by theoretical analysis and extensive experiments on benchmark datasets. Empirical results show that our method compares favourably with state-of-the-art methods.

Many resource allocation problems in the cloud can be described as a basic Virtual Network Embedding Problem (VNEP): finding mappings of request graphs (describing the workloads) onto a substrate graph (describing the physical infrastructure). In the offline setting, the two natural objectives are profit maximization, i.e., embedding a maximal number of request graphs subject to the resource constraints, and cost minimization, i.e., embedding all requests at minimal overall cost. The VNEP can be seen as a generalization of classic routing and call admission problems, in which requests are arbitrary graphs whose communication endpoints are not fixed. Due to its applications, the problem has been studied intensively in the networking community. However, the underlying algorithmic problem is hardly understood. This paper presents the first fixed-parameter tractable approximation algorithms for the VNEP. Our algorithms are based on randomized rounding. Due to the flexible mapping options and the arbitrary request graph topologies, we show that a novel linear program formulation is required. Only using this novel formulation the computation of convex combinations of valid mappings is enabled, as the formulation needs to account for the structure of the request graphs. Accordingly, to capture the structure of request graphs, we introduce the graph-theoretic notion of extraction orders and extraction width and show that our algorithms have exponential runtime in the request graphs' maximal width. Hence, for request graphs of fixed extraction width, we obtain the first polynomial-time approximations. Studying the new notion of extraction orders we show that (i) computing extraction orders of minimal width is NP-hard and (ii) that computing decomposable LP solutions is in general NP-hard, even when restricting request graphs to planar ones.