The main challenge of applying Wiener-Kallianpur innovation Whereas standard probabilistic forecasting aims to estimate representation for inference and decision-making is the conditional probability distribution of the time series at twofold. First, obtaining a causal encoder to extract the a future time, GPF obtains a generative model capable of innovation process requires knowing the marginal and joint producing arbitrarily many Monte Carlo samples of future distributions of the time series, which is rarely possible without time series realizations according to the conditional probability imposing some parametric structure. Furthermore, even when distribution of the time series given past observations. As the probability distribution is known, there is no known computationally a nonparametric probabilistic forecasting technique, GPF is tractable way to construct the causal encoder to essential for decision-making under uncertainty where datadriven obtain an innovation process. Second, the Wiener-Kallianpur risk-sensitive optimization requires conditional samples innovation representation may not exist for a broad class of of future randomness. The Monte Carlo samples generated random processes, including some of the important cases of from GPF can be used to produce any form of point forecast.

Neural network interatomic potentials (NNIPs) are an attractive alternative to ab-initio methods for molecular dynamics (MD) simulations. However, they can produce unstable simulations which sample unphysical states, limiting their usefulness for modeling phenomena occurring over longer timescales. To address these challenges, we present Stability-Aware Boltzmann Estimator (StABlE) Training, a multimodal training procedure which combines conventional supervised training from quantum-mechanical energies and forces with reference system observables, to produce stable and accurate NNIPs. StABlE Training iteratively runs MD simulations to seek out unstable regions, and corrects the instabilities via supervision with a reference observable. The training procedure is enabled by the Boltzmann Estimator, which allows efficient computation of gradients required to train neural networks to system observables, and can detect both global and local instabilities. We demonstrate our methodology across organic molecules, tetrapeptides, and condensed phase systems, along with using three modern NNIP architectures. In all three cases, StABlE-trained models achieve significant improvements in simulation stability and recovery of structural and dynamic observables. In some cases, StABlE-trained models outperform conventional models trained on datasets 50 times larger. As a general framework applicable across NNIP architectures and systems, StABlE Training is a powerful tool for training stable and accurate NNIPs, particularly in the absence of large reference datasets. Molecular dynamics (MD) simulation is a staple method of computational science, enabling high-resolution spatiotemporal modeling of atomistic systems throughout biology, chemistry, and materials science [21]. Under the Born-Oppenheimer approximation, system evolution is governed by the underlying potential energy surface (PES), which is a function of the nuclear Cartesian coordinates [11]. While the atomic forces needed for MD simulation can be obtained on-the-fly via ab-initio quantum-mechanical (QM) calculations [12], the unfavorable scaling of this approach makes it prohibitively expensive for realistic system sizes and timescales [22]. There is a long history of using machine learning (ML) approaches in place of ab-initio methods to efficiently approximate the global PES [7, 6, 2, 55]. NNIPs, typically parameterized as graph neural networks [56, 33], are trained by matching energy and forces of a molecule or material from a reference dataset of QM calculations, such as Density Functional Theory (DFT) [31]. NNIPs trained on large ab-initio datasets are increasingly being used to model challenging and important chemical systems with favorable results [45, 37, 15, 57, 64, 43, 14, 3, 36, 60, 26, 19].

Advances in graph machine learning (ML) have been driven by applications in chemistry as graphs have remained the most expressive representations of molecules. While early graph ML methods focused primarily on small organic molecules, recently, the scope of graph ML has expanded to include inorganic materials. Modelling the periodicity and symmetry of inorganic crystalline materials poses unique challenges, which existing graph ML methods are unable to address. Moving to inorganic nanomaterials increases complexity as the scale of number of nodes within each graph can be broad ($10$ to $10^5$). The bulk of existing graph ML focuses on characterising molecules and materials by predicting target properties with graphs as input. However, the most exciting applications of graph ML will be in their generative capabilities, which is currently not at par with other domains such as images or text. We invite the graph ML community to address these open challenges by presenting two new chemically-informed large-scale inorganic (CHILI) nanomaterials datasets: A medium-scale dataset (with overall >6M nodes, >49M edges) of mono-metallic oxide nanomaterials generated from 12 selected crystal types (CHILI-3K) and a large-scale dataset (with overall >183M nodes, >1.2B edges) of nanomaterials generated from experimentally determined crystal structures (CHILI-100K). We define 11 property prediction tasks and 6 structure prediction tasks, which are of special interest for nanomaterial research. We benchmark the performance of a wide array of baseline methods and use these benchmarking results to highlight areas which need future work. To the best of our knowledge, CHILI-3K and CHILI-100K are the first open-source nanomaterial datasets of this scale -- both on the individual graph level and of the dataset as a whole -- and the only nanomaterials datasets with high structural and elemental diversity.

Diarrhetic Shellfish Poisoning (DSP) is a global health threat arising from shellfish contaminated with toxins produced by dinoflagellates. The condition, with its widespread incidence, high morbidity rate, and persistent shellfish toxicity, poses risks to public health and the shellfish industry. High biomass of toxin-producing algae such as DSP are known as Harmful Algal Blooms (HABs). Monitoring and forecasting systems are crucial for mitigating HABs impact. Predicting harmful algal blooms involves a time-series-based problem with a strong historical seasonal component, however, recent anomalies due to changes in meteorological and oceanographic events have been observed. Stream Learning stands out as one of the most promising approaches for addressing time-series-based problems with concept drifts. However, its efficacy in predicting HABs remains unproven and needs to be tested in comparison with Batch Learning. Historical data availability is a critical point in developing predictive systems. In oceanography, the available data collection can have some constrains and limitations, which has led to exploring new tools to obtain more exhaustive time series. In this study, a machine learning workflow for predicting the number of cells of a toxic dinoflagellate, Dinophysis acuminata, was developed with several key advancements. Seven machine learning algorithms were compared within two learning paradigms. Notably, the output data from CROCO, the ocean hydrodynamic model, was employed as the primary dataset, palliating the limitation of time-continuous historical data. This study highlights the value of models interpretability, fair models comparison methodology, and the incorporation of Stream Learning models. The model DoME, with an average R2 of 0.77 in the 3-day-ahead prediction, emerged as the most effective and interpretable predictor, outperforming the other algorithms.

Cities worldwide are rapidly adopting smart technologies, transforming urban life. Despite this trend, a universally accepted definition of 'smart city' remains elusive. Past efforts to define it have not yielded a consensus, as evidenced by the numerous definitions in use. In this paper, we endeavored to create a new 'compromise' definition that should resonate with most experts previously involved in defining this concept and aimed to validate one of the existing definitions. We reviewed 60 definitions of smart cities from industry, academia, and various relevant organizations, employing transformer architecture-based generative AI and semantic text analysis to reach this compromise. We proposed a semantic similarity measure as an evaluation technique, which could generally be used to compare different smart city definitions, assessing their uniqueness or resemblance. Our methodology employed generative AI to analyze various existing definitions of smart cities, generating a list of potential new composite definitions. Each of these new definitions was then tested against the pre-existing individual definitions we have gathered, using cosine similarity as our metric. This process identified smart city definitions with the highest average cosine similarity, semantically positioning them as the closest on average to all the 60 individual definitions selected.

In recent years, formal methods have been extensively used in the design of autonomous systems. By employing mathematically rigorous techniques, formal methods can provide fully automated reasoning processes with provable safety guarantees for complex dynamic systems with intricate interactions between continuous dynamics and discrete logics. This paper provides a comprehensive review of formal controller synthesis techniques for safety-critical autonomous systems. Specifically, we categorize the formal control synthesis problem based on diverse system models, encompassing deterministic, non-deterministic, and stochastic, and various formal safety-critical specifications involving logic, real-time, and real-valued domains. The review covers fundamental formal control synthesis techniques, including abstraction-based approaches and abstraction-free methods. We explore the integration of data-driven synthesis approaches in formal control synthesis. Furthermore, we review formal techniques tailored for multi-agent systems (MAS), with a specific focus on various approaches to address the scalability challenges in large-scale systems. Finally, we discuss some recent trends and highlight research challenges in this area.

Recent studies in multivariate time series (MTS) forecasting reveal that explicitly modeling the hidden dependencies among different time series can yield promising forecasting performance and reliable explanations. However, modeling variable dependencies remains underexplored when MTS is continuously accumulated under different regimes (stages). Due to the potential distribution and dependency disparities, the underlying model may encounter the catastrophic forgetting problem, i.e., it is challenging to memorize and infer different types of variable dependencies across different regimes while maintaining forecasting performance. To address this issue, we propose a novel Structural Knowledge Informed Continual Learning (SKI-CL) framework to perform MTS forecasting within a continual learning paradigm, which leverages structural knowledge to steer the forecasting model toward identifying and adapting to different regimes, and selects representative MTS samples from each regime for memory replay. Specifically, we develop a forecasting model based on graph structure learning, where a consistency regularization scheme is imposed between the learned variable dependencies and the structural knowledge while optimizing the forecasting objective over the MTS data. As such, MTS representations learned in each regime are associated with distinct structural knowledge, which helps the model memorize a variety of conceivable scenarios and results in accurate forecasts in the continual learning context. Meanwhile, we develop a representation-matching memory replay scheme that maximizes the temporal coverage of MTS data to efficiently preserve the underlying temporal dynamics and dependency structures of each regime. Thorough empirical studies on synthetic and real-world benchmarks validate SKI-CL's efficacy and advantages over the state-of-the-art for continual MTS forecasting tasks.

The integration of artificial intelligence (AI) into daily life, particularly through information retrieval and recommender systems, has necessitated advanced user modeling and profiling techniques to deliver personalized experiences. These techniques aim to construct accurate user representations based on the rich amounts of data generated through interactions with these systems. This paper presents a comprehensive survey of the current state, evolution, and future directions of user modeling and profiling research. We provide a historical overview, tracing the development from early stereotype models to the latest deep learning techniques, and propose a novel taxonomy that encompasses all active topics in this research area, including recent trends. Our survey highlights the paradigm shifts towards more sophisticated user profiling methods, emphasizing implicit data collection, multi-behavior modeling, and the integration of graph data structures. We also address the critical need for privacy-preserving techniques and the push towards explainability and fairness in user modeling approaches. By examining the definitions of core terminology, we aim to clarify ambiguities and foster a clearer understanding of the field by proposing two novel encyclopedic definitions of the main terms. Furthermore, we explore the application of user modeling in various domains, such as fake news detection, cybersecurity, and personalized education. This survey serves as a comprehensive resource for researchers and practitioners, offering insights into the evolution of user modeling and profiling and guiding the development of more personalized, ethical, and effective AI systems.

Non-cooperative and cooperative games with a very large number of players have many applications but remain generally intractable when the number of players increases. Introduced by Lasry and Lions, and Huang, Caines and Malham\'e, Mean Field Games (MFGs) rely on a mean-field approximation to allow the number of players to grow to infinity. Traditional methods for solving these games generally rely on solving partial or stochastic differential equations with a full knowledge of the model. Recently, Reinforcement Learning (RL) has appeared promising to solve complex problems at scale. The combination of RL and MFGs is promising to solve games at a very large scale both in terms of population size and environment complexity. In this survey, we review the quickly growing recent literature on RL methods to learn equilibria and social optima in MFGs. We first identify the most common settings (static, stationary, and evolutive) of MFGs. We then present a general framework for classical iterative methods (based on best-response computation or policy evaluation) to solve MFGs in an exact way. Building on these algorithms and the connection with Markov Decision Processes, we explain how RL can be used to learn MFG solutions in a model-free way. Last, we present numerical illustrations on a benchmark problem, and conclude with some perspectives.

Problem statement During recent years, Reality Modeling (RM) technologies including cutting-edge sensor technologies like Terrestrial and Aerial (using drones) Laser Scanning, have found a wide and prominent purpose in the field of Cultural Heritage (CH) modeling, recording and management. However, RM of CH is a constant challenge for surveyors, since it is a manual-driven, laborious and time-consuming process. The scanning path and sensor's positioning are mostly depended on the surveyor's experience, intuition and perception, since an automatic and systematic procedure does not exist. Taking into consideration the natural environment that surrounds CH sites, the challenges become even more complex. Specifically, for the acquisition of a complete 3D Reality model of a large-scale cultural space, multiple manual terrestrial laser scans (TLS) and aerial scans with UAVs (drones) must be performed. In this manual procedure, the scanning path/strategy and the identification of the scanner position, or Next Best View task as presented in the literature, is mostly depended on the operator's experience and perception. As a result, an optimization of the NBV problem to capture efficiently a large-scale complex sites or monuments in dynamic environments (e.g., due to growing or changing vegetation) is quite important to minimize the surveying time and scanning cost. Although the NBV problem is crucial, efficiency and optimality have not been considered qualitatively and explicitly so far in the literature, and thus, in some cases, the surveying process takes usually longer than necessary, since some regions are overlapped unnecessary and extra positionings are planned just to be on the safe side.