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Influenced mixed moving average fields are a versatile modeling class for spatio-temporal data. However, their predictive distribution is not generally known. Under this modeling assumption, we define a novel spatio-temporal embedding and a theory-guided machine learning approach that employs a generalized Bayesian algorithm to make ensemble forecasts. We employ Lipschitz predictors and determine fixed-time and any-time PAC Bayesian bounds in the batch learning setting. Performing causal forecast is a highlight of our methodology as its potential application to data with spatial and temporal short and long-range dependence. We then test the performance of our learning methodology by using linear predictors and data sets simulated from a spatio-temporal Ornstein-Uhlenbeck process.

The symmetry of complex networks is a global property that has recently gained attention since MacArthur et al. 2008 showed that many real-world networks contain a considerable number of symmetries. These authors work with a very strict symmetry definition based on the network's automorphism. The potential problem with this approach is that even a slight change in the graph's structure can remove or create some symmetry. Recently, Liu 2020 proposed to use an approximate automorphism instead of strict automorphism. This method can discover symmetries in the network while accepting some minor imperfections in their structure. The proposed numerical method, however, exhibits some performance problems and has some limitations while it assumes the absence of fixed points. In this work, we exploit alternative approaches recently developed for treating the Graph Matching Problem and propose a method, which we will refer to as Quadratic Symmetry Approximator (QSA), to address the aforementioned shortcomings. To test our method, we propose a set of random graph models suitable for assessing a wide family of approximate symmetry algorithms. The performance of our method is also demonstrated on brain networks.

The impact of outliers and anomalies on model estimation and data processing is of paramount importance, as evidenced by the extensive body of research spanning various fields over several decades: thousands of research papers have been published on the subject. As a consequence, numerous reviews, surveys, and textbooks have sought to summarize the existing literature, encompassing a wide range of methods from both the statistical and data mining communities. While these endeavors to organize and summarize the research are invaluable, they face inherent challenges due to the pervasive nature of outliers and anomalies in all data-intensive applications, irrespective of the specific application field or scientific discipline. As a result, the resulting collection of papers remains voluminous and somewhat heterogeneous. To address the need for knowledge organization in this domain, this paper implements the first systematic meta-survey of general surveys and reviews on outlier and anomaly detection. Employing a classical systematic survey approach, the study collects nearly 500 papers using two specialized scientific search engines. From this comprehensive collection, a subset of 56 papers that claim to be general surveys on outlier detection is selected using a snowball search technique to enhance field coverage. A meticulous quality assessment phase further refines the selection to a subset of 25 high-quality general surveys. Using this curated collection, the paper investigates the evolution of the outlier detection field over a 20-year period, revealing emerging themes and methods. Furthermore, an analysis of the surveys sheds light on the survey writing practices adopted by scholars from different communities who have contributed to this field. Finally, the paper delves into several topics where consensus has emerged from the literature. These include taxonomies of outlier types, challenges posed by high-dimensional data, the importance of anomaly scores, the impact of learning conditions, difficulties in benchmarking, and the significance of neural networks. Non-consensual aspects are also discussed, particularly the distinction between local and global outliers and the challenges in organizing detection methods into meaningful taxonomies.

This work introduces UstanceBR, a multimodal corpus in the Brazilian Portuguese Twitter domain for target-based stance prediction. The corpus comprises 86.8 k labelled stances towards selected target topics, and extensive network information about the users who published these stances on social media. In this article we describe the corpus multimodal data, and a number of usage examples in both in-domain and zero-shot stance prediction based on text- and network-related information, which are intended to provide initial baseline results for future studies in the field.

Singularly perturbed boundary value problems pose a significant challenge for their numerical approximations because of the presence of sharp boundary layers. These sharp boundary layers are responsible for the stiffness of solutions, which leads to large computational errors, if not properly handled. It is well-known that the classical numerical methods as well as the Physics-Informed Neural Networks (PINNs) require some special treatments near the boundary, e.g., using extensive mesh refinements or finer collocation points, in order to obtain an accurate approximate solution especially inside of the stiff boundary layer. In this article, we modify the PINNs and construct our new semi-analytic SL-PINNs suitable for singularly perturbed boundary value problems. Performing the boundary layer analysis, we first find the corrector functions describing the singular behavior of the stiff solutions inside boundary layers. Then we obtain the SL-PINN approximations of the singularly perturbed problems by embedding the explicit correctors in the structure of PINNs or by training the correctors together with the PINN approximations. Our numerical experiments confirm that our new SL-PINN methods produce stable and accurate approximations for stiff solutions.

We study the iterative methods for large moment systems derived from the linearized Boltzmann equation. By Fourier analysis, it is shown that the direct application of the block symmetric Gauss-Seidel (BSGS) method has slower convergence for smaller Knudsen numbers. Better convergence rates for dense flows are then achieved by coupling the BSGS method with the micro-macro decomposition, which treats the moment equations as a coupled system with a microscopic part and a macroscopic part. Since the macroscopic part contains only a small number of equations, it can be solved accurately during the iteration with a relatively small computational cost, which accelerates the overall iteration. The method is further generalized to the multiscale decomposition which splits the moment system into many subsystems with different orders of magnitude. Both one- and two-dimensional numerical tests are carried out to examine the performances of these methods. Possible issues regarding the efficiency and convergence are discussed in the conclusion.

We adopt the integral definition of the fractional Laplace operator and study an optimal control problem on Lipschitz domains that involves a fractional elliptic partial differential equation (PDE) as state equation and a control variable that enters the state equation as a coefficient; pointwise constraints on the control variable are considered as well. We establish the existence of optimal solutions and analyze first and, necessary and sufficient, second order optimality conditions. Regularity estimates for optimal variables are also analyzed. We develop two finite element discretization strategies: a semidiscrete scheme in which the control variable is not discretized, and a fully discrete scheme in which the control variable is discretized with piecewise constant functions. For both schemes, we analyze the convergence properties of discretizations and derive error estimates.

In modern computational materials science, deep learning has shown the capability to predict interatomic potentials, thereby supporting and accelerating conventional simulations. However, existing models typically sacrifice either accuracy or efficiency. Moreover, lightweight models are highly demanded for offering simulating systems on a considerably larger scale at reduced computational costs. A century ago, Felix Bloch demonstrated how leveraging the equivariance of the translation operation on a crystal lattice (with geometric symmetry) could significantly reduce the computational cost of determining wavefunctions and accurately calculate material properties. Here, we introduce a lightweight equivariant interaction graph neural network (LEIGNN) that can enable accurate and efficient interatomic potential and force predictions in crystals. Rather than relying on higher-order representations, LEIGNN employs a scalar-vector dual representation to encode equivariant features. By extracting both local and global structures from vector representations and learning geometric symmetry information, our model remains lightweight while ensuring prediction accuracy and robustness through the equivariance. Our results show that LEIGNN consistently outperforms the prediction performance of the representative baselines and achieves significant efficiency across diverse datasets, which include catalysts, molecules, and organic isomers. Finally, to further validate the predicted interatomic potentials from our model, we conduct classical molecular dynamics (MD) and ab initio MD simulation across various systems, including solid, liquid, and gas. It is found that LEIGNN can achieve the accuracy of ab initio MD and retain the computational efficiency of classical MD across all examined systems, demonstrating its accuracy, efficiency, and universality.

In large-scale systems there are fundamental challenges when centralised techniques are used for task allocation. The number of interactions is limited by resource constraints such as on computation, storage, and network communication. We can increase scalability by implementing the system as a distributed task-allocation system, sharing tasks across many agents. However, this also increases the resource cost of communications and synchronisation, and is difficult to scale. In this paper we present four algorithms to solve these problems. The combination of these algorithms enable each agent to improve their task allocation strategy through reinforcement learning, while changing how much they explore the system in response to how optimal they believe their current strategy is, given their past experience. We focus on distributed agent systems where the agents' behaviours are constrained by resource usage limits, limiting agents to local rather than system-wide knowledge. We evaluate these algorithms in a simulated environment where agents are given a task composed of multiple subtasks that must be allocated to other agents with differing capabilities, to then carry out those tasks. We also simulate real-life system effects such as networking instability. Our solution is shown to solve the task allocation problem to 6.7% of the theoretical optimal within the system configurations considered. It provides 5x better performance recovery over no-knowledge retention approaches when system connectivity is impacted, and is tested against systems up to 100 agents with less than a 9% impact on the algorithms' performance.

Most algorithms for representation learning and link prediction in relational data have been designed for static data. However, the data they are applied to usually evolves with time, such as friend graphs in social networks or user interactions with items in recommender systems. This is also the case for knowledge bases, which contain facts such as (US, has president, B. Obama, [2009-2017]) that are valid only at certain points in time. For the problem of link prediction under temporal constraints, i.e., answering queries such as (US, has president, ?, 2012), we propose a solution inspired by the canonical decomposition of tensors of order 4. We introduce new regularization schemes and present an extension of ComplEx (Trouillon et al., 2016) that achieves state-of-the-art performance. Additionally, we propose a new dataset for knowledge base completion constructed from Wikidata, larger than previous benchmarks by an order of magnitude, as a new reference for evaluating temporal and non-temporal link prediction methods.