In recent years, graph neural networks (GNNs) have emerged as a powerful neural architecture to learn vector representations of nodes and graphs in a supervised, end-to-end fashion. Up to now, GNNs have only been evaluated empirically -- showing promising results. The following work investigates GNNs from a theoretical point of view and relates them to the $1$-dimensional Weisfeiler-Leman graph isomorphism heuristic ($1$-WL). We show that GNNs have the same expressiveness as the $1$-WL in terms of distinguishing non-isomorphic (sub-)graphs. Hence, both algorithms also have the same shortcomings. Based on this, we propose a generalization of GNNs, so-called $k$-dimensional GNNs ($k$-GNNs), which can take higher-order graph structures at multiple scales into account. These higher-order structures play an essential role in the characterization of social networks and molecule graphs. Our experimental evaluation confirms our theoretical findings as well as confirms that higher-order information is useful in the task of graph classification and regression.

We introduce PyTorch Geometric, a library for deep learning on irregularly structured input data such as graphs, point clouds and manifolds, built upon PyTorch. In addition to general graph data structures and processing methods, it contains a variety of recently published methods from the domains of relational learning and 3D data processing. PyTorch Geometric achieves high data throughput by leveraging sparse GPU acceleration, by providing dedicated CUDA kernels and by introducing efficient mini-batch handling for input examples of different size. In this work, we present the library in detail and perform a comprehensive comparative study of the implemented methods in homogeneous evaluation scenarios.

Memory Gym presents a suite of 2D partially observable environments, namely Mortar Mayhem, Mystery Path, and Searing Spotlights, designed to benchmark memory capabilities in decision-making agents. These environments, originally with finite tasks, are expanded into innovative, endless formats, mirroring the escalating challenges of cumulative memory games such as "I packed my bag". This progression in task design shifts the focus from merely assessing sample efficiency to also probing the levels of memory effectiveness in dynamic, prolonged scenarios. To address the gap in available memory-based Deep Reinforcement Learning baselines, we introduce an implementation within the open-source CleanRL library that integrates Transformer-XL (TrXL) with Proximal Policy Optimization. This approach utilizes TrXL as a form of episodic memory, employing a sliding window technique. Our comparative study between the Gated Recurrent Unit (GRU) and TrXL reveals varied performances across our finite and endless tasks. TrXL, on the finite environments, demonstrates superior effectiveness over GRU, but only when utilizing an auxiliary loss to reconstruct observations. Notably, GRU makes a remarkable resurgence in all endless tasks, consistently outperforming TrXL by significant margins. Website and Source Code: this https URL

Clustered Federated Learning has emerged as an effective approach for handling heterogeneous data across clients by partitioning them into clusters with similar or identical data distributions. However, most existing methods, including the Iterative Federated Clustering Algorithm (IFCA), rely on a central server to coordinate model updates, which creates a bottleneck and a single point of failure, limiting their applicability in more realistic decentralized learning settings. In this work, we introduce DFCA, a fully decentralized clustered FL algorithm that enables clients to collaboratively train cluster-specific models without central coordination. DFCA uses a sequential running average to aggregate models from neighbors as updates arrive, providing a communication-efficient alternative to batch aggregation while maintaining clustering performance. Our experiments on various datasets demonstrate that DFCA outperforms other decentralized algorithms and performs comparably to centralized IFCA, even under sparse connectivity, highlighting its robustness and practicality for dynamic real-world decentralized networks.

Combinatorial optimization problems often rely on heuristic algorithms to generate efficient solutions. However, the manual design of heuristics is resource-intensive and constrained by the designer's expertise. Recent advances in artificial intelligence, particularly large language models (LLMs), have demonstrated the potential to automate heuristic generation through evolutionary frameworks. Recent works focus only on well-known combinatorial optimization problems like the traveling salesman problem and online bin packing problem when designing constructive heuristics. This study investigates whether LLMs can effectively generate heuristics for niche, not yet broadly researched optimization problems, using the unit-load pre-marshalling problem as an example case. We propose the Contextual Evolution of Heuristics (CEoH) framework, an extension of the Evolution of Heuristics (EoH) framework, which incorporates problem-specific descriptions to enhance in-context learning during heuristic generation. Through computational experiments, we evaluate CEoH and EoH and compare the results. Results indicate that CEoH enables smaller LLMs to generate high-quality heuristics more consistently and even outperform larger models. Larger models demonstrate robust performance with or without contextualized prompts. The generated heuristics exhibit scalability to diverse instance configurations.

Developing efficient multi-objective optimization methods to compute the Pareto set of optimal compromises between conflicting objectives remains a key challenge, especially for large-scale and expensive problems. To bridge this gap, we introduce SPREAD, a generative framework based on Denoising Diffusion Probabilistic Models (DDPMs). SPREAD first learns a conditional diffusion process over points sampled from the decision space and then, at each reverse diffusion step, refines candidates via a sampling scheme that uses an adaptive multiple gradient descent-inspired update for fast convergence alongside a Gaussian RBF-based repulsion term for diversity. Empirical results on multi-objective optimization benchmarks, including offline and Bayesian surrogate-based settings, show that SPREAD matches or exceeds leading baselines in efficiency, scalability, and Pareto front coverage.

Quantifying the similarity between datasets has widespread applications in statistics and machine learning. The performance of a predictive model on novel datasets, referred to as generalizability, depends on how similar the training and evaluation datasets are. Exploiting or transferring insights between similar datasets is a key aspect of meta-learning and transfer-learning. In simulation studies, the similarity between distributions of simulated datasets and real datasets, for which the performance of methods is assessed, is crucial. In two- or $k$-sample testing, it is checked, whether the underlying distributions of two or more datasets coincide. Extremely many approaches for quantifying dataset similarity have been proposed in the literature. We examine more than 100 methods and provide a taxonomy, classifying them into ten classes. In an extensive review of these methods the main underlying ideas, formal definitions, and important properties are introduced. We compare the 118 methods in terms of their applicability, interpretability, and theoretical properties, in order to provide recommendations for selecting an appropriate dataset similarity measure based on the specific goal of the dataset comparison and on the properties of the datasets at hand. An online tool facilitates the choice of the appropriate dataset similarity measure.

Solid-state spins are promising as interfaces from stationary qubits to single photons for quantum communication technologies. Semiconductor quantum dots have excellent optical coherence, exhibit near unity collection efficiencies when coupled to photonic structures, and possess long-lived spins for quantum memory. However, the incompatibility of performing optical spin control and single-shot readout simultaneously has been a challenge faced by almost all solid-state emitters. To overcome this, we leverage light-hole mixing to realize a highly asymmetric lambda system in a negatively charged heavy hole exciton in Faraday configuration. By compensating GHz-scale differential Stark shifts, induced by unequal coupling to Raman control fields, and by performing nuclear-spin cooling, we achieve quantum control of an electron-spin qubit with a $\pi$-pulse contrast of 97.4% while preserving spin-selective optical transitions with a cyclicity of 409. We demonstrate this scheme for both GaAs and InGaAs quantum dots, and show that it is compatible with the operation of a nuclear quantum memory. Our approach thus enables repeated emission of indistinguishable photons together with qubit control, as required for single-shot readout, photonic cluster-state generation, and quantum repeater technologies.

Polygenic risk scores can be used to model the individual genetic liability for human traits. Current methods primarily focus on modeling the mean of a phenotype neglecting the variance. However, genetic variants associated with phenotypic variance can provide important insights to gene-environment interaction studies. To overcome this, we propose snpboostlss, a cyclical gradient boosting algorithm for a Gaussian location-scale model to jointly derive sparse polygenic models for both the mean and the variance of a quantitative phenotype. To improve computational efficiency on high-dimensional and large-scale genotype data (large n and large p), we only consider a batch of most relevant variants in each boosting step. We investigate the effect of statins therapy (the environmental factor) on low-density lipoprotein in the UK Biobank cohort using the new snpboostlss algorithm. We are able to verify the interaction between statins usage and the polygenic risk scores for phenotypic variance in both cross sectional and longitudinal analyses. Particularly, following the spirit of target trial emulation, we observe that the treatment effect of statins is more substantial in people with higher polygenic risk scores for phenotypic variance, indicating gene-environment interaction. When applying to body mass index, the newly constructed polygenic risk scores for variance show significant interaction with physical activity and sedentary behavior. Therefore, the polygenic risk scores for phenotypic variance derived by snpboostlss have potential to identify individuals that could benefit more from environmental changes (e.g. medical intervention and lifestyle changes).

The term "generative AI" refers to computational techniques that are capable of generating seemingly new, meaningful content such as text, images, or audio from training data. The widespread diffusion of this technology with examples such as Dall-E 2, GPT-4, and Copilot is currently revolutionizing the way we work and communicate with each other. In this article, we provide a conceptualization of generative AI as an entity in socio-technical systems and provide examples of models, systems, and applications. Based on that, we introduce limitations of current generative AI and provide an agenda for Business & Information Systems Engineering (BISE) research. Different from previous works, we focus on generative AI in the context of information systems, and, to this end, we discuss several opportunities and challenges that are unique to the BISE community and make suggestions for impactful directions for BISE research.

Pok\'emon Red, a classic Game Boy JRPG, presents significant challenges as a testbed for agents, including multi-tasking, long horizons of tens of thousands of steps, hard exploration, and a vast array of potential policies. We introduce a simplistic environment and a Deep Reinforcement Learning (DRL) training methodology, demonstrating a baseline agent that completes an initial segment of the game up to completing Cerulean City. Our experiments include various ablations that reveal vulnerabilities in reward shaping, where agents exploit specific reward signals. We also discuss limitations and argue that games like Pok\'emon hold strong potential for future research on Large Language Model agents, hierarchical training algorithms, and advanced exploration methods. Source Code: this https URL

Machine learning research depends on objectively interpretable, comparable, and reproducible algorithm benchmarks. We advocate the use of curated, comprehensive suites of machine learning tasks to standardize the setup, execution, and reporting of benchmarks. We enable this through software tools that help to create and leverage these benchmarking suites. These are seamlessly integrated into the OpenML platform, and accessible through interfaces in Python, Java, and R. OpenML benchmarking suites (a) are easy to use through standardized data formats, APIs, and client libraries; (b) come with extensive meta-information on the included datasets; and (c) allow benchmarks to be shared and reused in future studies. We then present a first, carefully curated and practical benchmarking suite for classification: the OpenML Curated Classification benchmarking suite 2018 (OpenML-CC18). Finally, we discuss use cases and applications which demonstrate the usefulness of OpenML benchmarking suites and the OpenML-CC18 in particular.

We investigate the localization of stiff directed lines with bending energy by a short-range random potential. We apply perturbative arguments, Flory scaling arguments, a variational replica calculation, and functional renormalization to show that a stiff directed line in 1+d dimensions undergoes a localization transition with increasing disorder for d > 2=3. We demonstrate that this transition is accessible by numerical transfer matrix calculations in 1+1 dimensions and analyze the properties of the disorder dominated phase in detail. On the basis of the two-replica problem, we propose a relation between the localization of stiff directed lines in 1+d dimensions and of directed lines under tension in 1+3d dimensions, which is strongly supported by identical free energy distributions. This shows that pair interactions in the replicated Hamiltonian determine the nature of directed line localization transitions with consequences for the critical behavior of the Kardar-Parisi-Zhang (KPZ) equation. We support the proposed relation to directed lines via multifractal analysis revealing an analogous Anderson transition-like scenario and a matching correlation length exponent. Furthermore, we quantify how the persistence length of the stiff directed line is reduced by disorder.

The IceCube Neutrino Observatory is a cubic-kilometer-scale high-energy neutrino detector built into the ice at the South Pole. Construction of IceCube, the largest neutrino detector built to date, was completed in 2011 and enabled the discovery of high-energy astrophysical neutrinos. We describe here the design, production, and calibration of the IceCube digital optical module (DOM), the cable systems, computing hardware, and our methodology for drilling and deployment. We also describe the online triggering and data filtering systems that select candidate neutrino and cosmic ray events for analysis. Due to a rigorous pre-deployment protocol, 98.4% of the DOMs in the deep ice are operating and collecting data. IceCube routinely achieves a detector uptime of 99% by emphasizing software stability and monitoring. Detector operations have been stable since construction was completed, and the detector is expected to operate at least until the end of the next decade.

This article provides a systematic up-to-date survey of automatic summarization techniques, datasets, models, and evaluation methods in the legal domain. Through specific source selection criteria, we thoroughly review over 120 papers spanning the modern `transformer' era of natural language processing (NLP), thus filling a gap in existing systematic surveys on the matter. We present existing research along several axes and discuss trends, challenges, and opportunities for future research.

In this manuscript, we concentrate on a specific type of covariates, which we call statistically enhanced, for modeling tennis matches for men at Grand slam tournaments. Our goal is to assess whether these enhanced covariates have the potential to improve statistical learning approaches, in particular, with regard to the predictive performance. For this purpose, various proposed regression and machine learning model classes are compared with and without such features. To achieve this, we considered three slightly enhanced variables, namely elo rating along with two different player age variables. This concept has already been successfully applied in football, where additional team ability parameters, which were obtained from separate statistical models, were able to improve the predictive performance. In addition, different interpretable machine learning (IML) tools are employed to gain insights into the factors influencing the outcomes of tennis matches predicted by complex machine learning models, such as the random forest. Specifically, partial dependence plots (PDP) and individual conditional expectation (ICE) plots are employed to provide better interpretability for the most promising ML model from this work. Furthermore, we conduct a comparison of different regression and machine learning approaches in terms of various predictive performance measures such as classification rate, predictive Bernoulli likelihood, and Brier score. This comparison is carried out on external test data using cross-validation, rolling window, and expanding window strategies.