In this work, we propose the novel Prototypical Graph Regression Self-explainable Trees (ProGReST) model, which combines prototype learning, soft decision trees, and Graph Neural Networks. In contrast to other works, our model can be used to address various challenging tasks, including compound property prediction. In ProGReST, the rationale is obtained along with prediction due to the model's built-in interpretability. Additionally, we introduce a new graph prototype projection to accelerate model training. Finally, we evaluate PRoGReST on a wide range of chemical datasets for molecular property prediction and perform in-depth analysis with chemical experts to evaluate obtained interpretations. Our method achieves competitive results against state-of-the-art methods.

Graph Neural Networks (GNNs) have been widely applied to different tasks such as bioinformatics, drug design, and social networks. However, recent studies have shown that GNNs are vulnerable to adversarial attacks which aim to mislead the node or subgraph classification prediction by adding subtle perturbations. Detecting these attacks is challenging due to the small magnitude of perturbation and the discrete nature of graph data. In this paper, we propose a general adversarial edge detection pipeline EDoG without requiring knowledge of the attack strategies based on graph generation. Specifically, we propose a novel graph generation approach combined with link prediction to detect suspicious adversarial edges. To effectively train the graph generative model, we sample several sub-graphs from the given graph data. We show that since the number of adversarial edges is usually low in practice, with low probability the sampled sub-graphs will contain adversarial edges based on the union bound. In addition, considering the strong attacks which perturb a large number of edges, we propose a set of novel features to perform outlier detection as the preprocessing for our detection. Extensive experimental results on three real-world graph datasets including a private transaction rule dataset from a major company and two types of synthetic graphs with controlled properties show that EDoG can achieve above 0.8 AUC against four state-of-the-art unseen attack strategies without requiring any knowledge about the attack type; and around 0.85 with knowledge of the attack type. EDoG significantly outperforms traditional malicious edge detection baselines. We also show that an adaptive attack with full knowledge of our detection pipeline is difficult to bypass it.

Reduced system dependability and higher maintenance costs may be the consequence of poor electric power quality, which can disturb normal equipment performance, speed up aging, and even cause outright failures. This study implements and tests a prototype of an Online Sequential Extreme Learning Machine (OS-ELM) classifier based on wavelets for detecting power quality problems under transient conditions. In order to create the classifier, the OSELM-network model and the discrete wavelet transform (DWT) method are combined. First, discrete wavelet transform (DWT) multi-resolution analysis (MRA) was used to extract characteristics of the distorted signal at various resolutions. The OSELM then sorts the retrieved data by transient duration and energy features to determine the kind of disturbance. The suggested approach requires less memory space and processing time since it can minimize a large quantity of the distorted signal's characteristics without changing the signal's original quality. Several types of transient events were used to demonstrate the classifier's ability to detect and categorize various types of power disturbances, including sags, swells, momentary interruptions, oscillatory transients, harmonics, notches, spikes, flickers, sag swell, sag mi, sag harm, swell trans, sag spike, and swell spike.

Figure 1: Within this work, we differentiate between various levels of image understanding: The original image (first row, left) can be interpreted as a panoramic semantic map (second row, left) by assigning a label to each pixel without differentiating between different instances of countable objects. Instances of countable objects are distinguished in the panoramic instance understanding (second row, right). The panoramic panoptic understanding (first row, right), which is the proposed method in this paper, builds on top of the previous understandings by eliminating their shortcomings: If possible different instances are distinguished and we guarantee that a label is assigned to each pixel. Abstract--In this work, we introduce panoramic panoptic combining supervised and contrastive training. A complete surrounding understanding provides a maximum of information to a mobile agent. ANOPTIC segmentation is the so far most complete segmentation task to describe the context of an image [1]. The domain shift from pinhole-to panoramic images is no exception. These properties have not been observed by the model during the training and make their correct segmentation Field of View challenging. Feature (PRF) framework which allows us to generate robust backbones via a contrastive pretext task. This poses severe problems due to the lack of does not only encourage similar features to be represented information containing the entire surrounding and the inability in a similar manner but more important, it pushes dissimilar of the agent to make proper decisions which may even lead features away from each other [16], [17]. This leads to well to accidents [5]. Thus, both pieces of information are equally separated clusters in the latent space of the backbone which important: the image should cover the entire surrounding and proves to mitigate distribution shift performance drops.

In the recent years, various gradient descent algorithms including the methods of gradient descent, gradient descent with momentum, adaptive gradient (AdaGrad), root-mean-square propagation (RMSProp) and adaptive moment estimation (Adam) have been applied to the parameter optimization of several deep learning models with higher accuracies or lower errors. These optimization algorithms may need to set the values of several hyperparameters which include a learning rate, momentum coefficients, etc. Furthermore, the convergence speed and solution accuracy may be influenced by the values of hyperparameters. Therefore, this study proposes an analytical framework to use mathematical models for analyzing the mean error of each objective function based on various gradient descent algorithms. Moreover, the suitable value of each hyperparameter could be determined by minimizing the mean error. The principles of hyperparameter value setting have been generalized based on analysis results for model optimization. The experimental results show that higher efficiency convergences and lower errors can be obtained by the proposed method.

We consider local kernel metric learning for off-policy evaluation (OPE) of deterministic policies in contextual bandits with continuous action spaces. Our work is motivated by practical scenarios where the target policy needs to be deterministic due to domain requirements, such as prescription of treatment dosage and duration in medicine. Although importance sampling (IS) provides a basic principle for OPE, it is ill-posed for the deterministic target policy with continuous actions. Our main idea is to relax the target policy and pose the problem as kernel-based estimation, where we learn the kernel metric in order to minimize the overall mean squared error (MSE). We present an analytic solution for the optimal metric, based on the analysis of bias and variance. Whereas prior work has been limited to scalar action spaces or kernel bandwidth selection, our work takes a step further being capable of vector action spaces and metric optimization. We show that our estimator is consistent, and significantly reduces the MSE compared to baseline OPE methods through experiments on various domains.

We examine a wide class of stochastic approximation algorithms for solving (stochastic) nonlinear problems on Riemannian manifolds. Such algorithms arise naturally in the study of Riemannian optimization, game theory and optimal transport, but their behavior is much less understood compared to the Euclidean case because of the lack of a global linear structure on the manifold. We overcome this difficulty by introducing a suitable Fermi coordinate frame which allows us to map the asymptotic behavior of the Riemannian Robbins-Monro (RRM) algorithms under study to that of an associated deterministic dynamical system. In so doing, we provide a general template of almost sure convergence results that mirrors and extends the existing theory for Euclidean Robbins-Monro schemes, despite the significant complications that arise due to the curvature and topology of the underlying manifold. We showcase the flexibility of the proposed framework by applying it to a range of retraction-based variants of the popular optimistic / extra-gradient methods for solving minimization problems and games, and we provide a unified treatment for their convergence.

Consensus clustering aggregates partitions in order to find a better fit by reconciling clustering results from different sources/executions. In practice, there exist noise and outliers in clustering task, which, however, may significantly degrade the performance. To address this issue, we propose a novel algorithm -- robust consensus clustering that can find common ground truth among experts' opinions, which tends to be minimally affected by the bias caused by the outliers. In particular, we formalize the robust consensus clustering problem as a constraint optimization problem, and then derive an effective algorithm upon alternating direction method of multipliers (ADMM) with rigorous convergence guarantee. Our method outperforms the baselines on benchmarks. We apply the proposed method to the real-world advertising campaign segmentation and forecasting tasks using the proposed consensus clustering results based on the similarity computed via Kolmogorov-Smirnov Statistics. The accurate clustering result is helpful for building the advertiser profiles so as to perform the forecasting.

Drug repositioning holds great promise because it can reduce the time and cost of new drug development. While drug repositioning can omit various R&D processes, confirming pharmacological effects on biomolecules is essential for application to new diseases. Biomedical explainability in a drug repositioning model can support appropriate insights in subsequent in-depth studies. However, the validity of the XAI methodology is still under debate, and the effectiveness of XAI in drug repositioning prediction applications remains unclear. In this study, we propose GraphIX, an explainable drug repositioning framework using biological networks, and quantitatively evaluate its explainability. GraphIX first learns the network weights and node features using a graph neural network from known drug indication and knowledge graph that consists of three types of nodes (but not given node type information): disease, drug, and protein. Analysis of the post-learning features showed that node types that were not known to the model beforehand are distinguished through the learning process based on the graph structure. From the learned weights and features, GraphIX then predicts the disease-drug association and calculates the contribution values of the nodes located in the neighborhood of the predicted disease and drug. We hypothesized that the neighboring protein node to which the model gave a high contribution is important in understanding the actual pharmacological effects. Quantitative evaluation of the validity of protein nodes' contribution using a real-world database showed that the high contribution proteins shown by GraphIX are reasonable as a mechanism of drug action. GraphIX is a framework for evidence-based drug discovery that can present to users new disease-drug associations and identify the protein important for understanding its pharmacological effects from a large and complex knowledge base.

Support Vector Machines have been successfully used for one-class classification (OCSVM, SVDD) when trained on clean data, but they work much worse on dirty data: outliers present in the training data tend to become support vectors, and are hence considered "normal". In this article, we improve the effectiveness to detect outliers in dirty training data with a leave-out strategy: by temporarily omitting one candidate at a time, this point can be judged using the remaining data only. We show that this is more effective at scoring the outlierness of points than using the slack term of existing SVM-based approaches. Identified outliers can then be removed from the data, such that outliers hidden by other outliers can be identified, to reduce the problem of masking. Naively, this approach would require training N individual SVMs (and training $O(N^2)$ SVMs when iteratively removing the worst outliers one at a time), which is prohibitively expensive. We will discuss that only support vectors need to be considered in each step and that by reusing SVM parameters and weights, this incremental retraining can be accelerated substantially. By removing candidates in batches, we can further improve the processing time, although it obviously remains more costly than training a single SVM.