Superconductivity is a fascinating phenomenon observed in certain materials under certain conditions. However, some critical aspects of it, such as the relationship between superconductivity and materials' chemical/structural features, still need to be understood. Recent successes of data-driven approaches in material science strongly inspire researchers to study this relationship with them, but a corresponding dataset is still lacking. Hence, we present a new dataset for data-driven approaches, namely SuperCon3D, containing both 3D crystal structures and experimental superconducting transition temperature (Tc) for the first time. Based on SuperCon3D, we propose two deep learning methods for designing high Tc superconductors. The first is SODNet, a novel equivariant graph attention model for screening known structures, which differs from existing models in incorporating both ordered and disordered geometric content. The second is a diffusion generative model DiffCSP-SC for creating new structures, which enables high Tc-targeted generation. Extensive experiments demonstrate that both our proposed dataset and models are advantageous for designing new high Tc superconducting candidates.

The convergence of the Internet of Things (IoT) and Industry 4.0 has significantly enhanced data-driven methodologies within the nuclear industry, notably enhancing safety and economic efficiency. This advancement challenges the precise prediction of future maintenance needs for assets, which is crucial for reducing downtime and operational costs. However, the effectiveness of data-driven methodologies in the nuclear sector requires extensive domain knowledge due to the complexity of the systems involved. Thus, this paper proposes a novel predictive maintenance methodology that combines data-driven techniques with domain knowledge from a nuclear equipment. The methodological originality of this paper is located on two levels: highlighting the limitations of purely data-driven approaches and demonstrating the importance of knowledge in enhancing the performance of the predictive models. The applicative novelty of this work lies in its use within a domain such as a nuclear industry, which is highly restricted and ultrasensitive due to security, economic and environmental concerns. A detailed real-world case study which compares the current state of equipment monitoring with two scenarios, demonstrate that the methodology significantly outperforms purely data-driven methods in failure prediction. While purely data-driven methods achieve only a modest performance with a prediction horizon limited to 3 h and a F1 score of 56.36%, the hybrid approach increases the prediction horizon to 24 h and achieves a higher F1 score of 93.12%.

Abstract--Critical infrastructures are becoming increasingly complex as our society becomes increasingly dependent on them. This complexity opens the door to new possibilities for attacks and a need for new defense strategies. Our work focuses on instability attacks on the power grid, wherein an attacker causes cascading outages by introducing unstable dynamics into the system. When stress is place on the power grid, a standard mitigation approach is load-shedding: the system operator chooses a set of loads to shut off until the situation is resolved. While this technique is standard, there is no systematic approach to choosing which loads will stop an instability attack. We show a proof of concept on the IEEE 14 Bus System using the Achilles Heel T echnologies Power Grid Analyzer, and show through an implementation of modified Prony analysis (MPA) that MPA is a viable method for detecting instability attacks and triggering defense mechanisms. Throughout the past two hundred years, the power grid has become a core part of the infrastructure of the world. Every modern facility relies on electricity to sustain the way of life that has become prevalent in first world countries, powering everything from life sustaining equipment to financial transaction infrastructure.

The properties of complexes with transuranium elements have long been the object of research in various fields of chemistry. However, their experimental study is complicated by their rarity, high cost and special conditions necessary for working with such elements, and the complexity of quantum chemical calculations does not allow their use for large systems. To overcome these problems, we used modern machine learning methods to create a novel neural network architecture that allows to use available experimental data on a number of elements and thus significantly improve the quality of the resulting models. We also described the applicability domain of the presented model and identified the molecular fragments that most influence the stability of the complexes.

Cyber-Physical Systems (CPS) are complex systems that require powerful models for tasks like verification, diagnosis, or debugging. Often, suitable models are not available and manual extraction is difficult. Data-driven approaches then provide a solution to, e.g., diagnosis tasks and verification problems based on data collected from the system. In this paper, we consider CPS with a discrete abstraction in the form of a Mealy machine. We propose a data-driven approach to determine the safety probability of the system on a finite horizon of n time steps. The approach is based on the Probably Approximately Correct (P AC) learning paradigm. Thus, we elaborate a connection between discrete logic and probabilistic reachability analysis of systems, especially providing an additional confidence on the determined probability. The learning process follows an active learning paradigm, where new learning data is sampled in a guided way after an initial learning set is collected. We validate the approach with a case study on an automated lane-keeping system.

-- We tackle the data-driven chance-constrained density steering problem using the Gromov-Wasserstein metric. The underlying dynamical system is an unknown linear controlled recursion, with the assumption that sufficiently rich input-output data from pre-operational experiments are available. The initial state is modeled as a Gaussian mixture, while the terminal state is required to match a specified Gaussian distribution. We reformulate the resulting optimal control problem as a difference-of-convex program and show that it can be efficiently and tractably solved using the DC algorithm. The term data-driven has become increasingly prevalent in the modern control literature [1].

Accurate prediction of trips between zones is critical for transportation planning, as it supports resource allocation and infrastructure development across various modes of transport. Although the gravity model has been widely used due to its simplicity, it often inadequately represents the complex factors influencing modern travel behavior. This study introduces a data-driven approach to enhance the gravity model by integrating geographical, economic, social, and travel data from the counties in Tennessee and New York state. Using machine learning techniques, we extend the capabilities of the traditional model to handle more complex interactions between variables. Our experiments demonstrate that machine learning-enhanced models significantly outperform the traditional model. Our results show a 51.48% improvement in R-squared, indicating a substantial enhancement in the model's explanatory power. Also, a 63.59% reduction in Mean Absolute Error (MAE) reflects a significant increase in prediction accuracy. Furthermore, a 44.32% increase in Common Part of Commuters (CPC) demonstrates improved prediction reliability. These findings highlight the substantial benefits of integrating diverse datasets and advanced algorithms into transportation models. They provide urban planners and policymakers with more reliable forecasting and decision-making tools.

Building energy modeling is a key tool for optimizing the performance of building energy systems. Historically, a wide spectrum of methods has been explored -- ranging from conventional physics-based models to purely data-driven techniques. Recently, hybrid approaches that combine the strengths of both paradigms have gained attention. These include strategies such as learning surrogates for physics-based models, modeling residuals between simulated and observed data, fine-tuning surrogates with real-world measurements, using physics-based outputs as additional inputs for data-driven models, and integrating the physics-based output into the loss function the data-driven model. Despite this progress, two significant research gaps remain. First, most hybrid methods focus on deterministic modeling, often neglecting the inherent uncertainties caused by factors like weather fluctuations and occupant behavior. Second, there has been little systematic comparison within a probabilistic modeling framework. This study addresses these gaps by evaluating five representative hybrid approaches for probabilistic building energy modeling, focusing on quantile predictions of building thermodynamics in a real-world case study. Our results highlight two main findings. First, the performance of hybrid approaches varies across different building room types, but residual learning with a Feedforward Neural Network performs best on average. Notably, the residual approach is the only model that produces physically intuitive predictions when applied to out-of-distribution test data. Second, Quantile Conformal Prediction is an effective procedure for calibrating quantile predictions in case of indoor temperature modeling.

Superconductivity is a fascinating phenomenon observed in certain materials under certain conditions. However, some critical aspects of it, such as the relationship between superconductivity and materials' chemical/structural features, still need to be understood. Recent successes of data-driven approaches in material science strongly inspire researchers to study this relationship with them, but a corresponding dataset is still lacking. Hence, we present a new dataset for data-driven approaches, namely SuperCon3D, containing both 3D crystal structures and experimental superconducting transition temperature (Tc) for the first time. Based on SuperCon3D, we propose two deep learning methods for designing high Tc superconductors.

Prevailing theories of perception hypothesize that the brain implements perception via Bayesian inference in a generative model of the world.One prominent theory, the Neural Sampling Code (NSC), posits that neuronal responses to a stimulus represent samples from the posterior distribution over latent world state variables that cause the stimulus.Although theoretically elegant, NSC does not specify the exact form of the generative model or prescribe how to link the theory to recorded neuronal activity.Previous works assume simple generative models and test their qualitative agreement with neurophysiological data.Currently, there is no precise alignment of the normative theory with neuronal recordings, especially in response to natural stimuli, and a quantitative, experimental evaluation of models under NSC has been lacking.Here, we propose a novel formalization of NSC, that (a) allows us to directly fit NSC generative models to recorded neuronal activity in response to natural images, (b) formulate richer and more flexible generative models, and (c) employ standard metrics to quantitatively evaluate different generative models under NSC.Furthermore, we derive a stimulus-conditioned predictive model of neuronal responses from the trained generative model using our formalization that we compare to neural system identification models.We demonstrate our approach by fitting and comparing classical- and flexible deep learning-based generative models on population recordings from the macaque primary visual cortex (V1) to natural images, and show that the flexible models outperform classical models in both their generative- and predictive-model performance.Overall, our work is an important step towards a quantitative evaluation of NSC. It provides a framework that lets us \textit{learn} the generative model directly from neuronal population recordings, paving the way for an experimentally-informed understanding of probabilistic computational principles underlying perception and behavior.