Hans-Arno Jacobsen

Sebastian Frischbier, Jawad Tahir, Christoph Doblander et al.

The DEBS Grand Challenge (GC) is an annual programming competition open to practitioners from both academia and industry. The GC 2022 edition focuses on real-time complex event processing of high-volume tick data provided by Infront Financial Technology GmbH. The goal of the challenge is to efficiently compute specific trend indicators and detect patterns in these indicators like those used by real-life traders to decide on buying or selling in financial markets. The data set Trading Data used for benchmarking contains 289 million tick events from approximately 5500+ financial instruments that had been traded on the three major exchanges Amsterdam (NL), Paris (FR), and Frankfurt am Main (GER) over the course of a full week in 2021. The data set is made publicly available. In addition to correctness and performance, submissions must explicitly focus on reusability and practicability. Hence, participants must address specific nonfunctional requirements and are asked to build upon open-source platforms. This paper describes the required scenario and the data set Trading Data, defines the queries of the problem statement, and explains the enhancements made to the evaluation platform Challenger that handles data distribution, dynamic subscriptions, and remote evaluation of the submissions.

Alexander Erben, Ruben Mayer, Hans-Arno Jacobsen

This paper aims to answer the question: Can deep learning models be cost-efficiently trained on a global market of spot VMs spanning different data centers and cloud providers? To provide guidance, we extensively evaluate the cost and throughput implications of training in different zones, continents, and clouds for representative CV, NLP, and ASR models. To expand the current training options further, we compare the scalability potential for hybrid-cloud scenarios by adding cloud resources to on-premise hardware to improve training throughput. Finally, we show how leveraging spot instance pricing enables a new cost-efficient way to train models with multiple cheap VMs, trumping both more centralized and powerful hardware and even on-demand cloud offerings at competitive prices.

Nikolai Merkel, Daniel Stoll, Ruben Mayer et al.

Recently, graph neural networks (GNNs) have gained much attention as a growing area of deep learning capable of learning on graph-structured data. However, the computational and memory requirements for training GNNs on large-scale graphs make it necessary to distribute the training. A prerequisite for distributed GNN training is to partition the input graph into smaller parts that are distributed among multiple machines of a compute cluster. Although graph partitioning has been studied with regard to graph analytics and graph databases, its effect on GNN training performance is largely unexplored. As a consequence, it is unclear whether investing computational efforts into high-quality graph partitioning would pay off in GNN training scenarios. In this paper, we study the effectiveness of graph partitioning for distributed GNN training. Our study aims to understand how different factors such as GNN parameters, mini-batch size, graph type, features size, and scale-out factor influence the effectiveness of graph partitioning. We conduct experiments with two different GNN systems using vertex and edge partitioning. We found that high-quality graph partitioning is a very effective optimization to speed up GNN training and to reduce memory consumption. Furthermore, our results show that invested partitioning time can quickly be amortized by reduced GNN training time, making it a relevant optimization for most GNN scenarios. Compared to research on distributed graph processing, our study reveals that graph partitioning plays an even more significant role in distributed GNN training, which motivates further research on the graph partitioning problem.

Matthias Kahl, Daniel Jorde, Hans-Arno Jacobsen

Non-intrusive load monitoring (NILM) aims at energy consumption and appliance state information retrieval from aggregated consumption measurements, with the help of signal processing and machine learning algorithms. Representation learning with deep neural networks is successfully applied to several related disciplines. The main advantage of representation learning lies in replacing an expert-driven, hand-crafted feature extraction with hierarchical learning from many representations in raw data format. In this paper, we show how the NILM processing-chain can be improved, reduced in complexity and alternatively designed with recent deep learning algorithms. On the basis of an event-based appliance recognition approach, we evaluate seven different classification models: a classical machine learning approach that is based on a hand-crafted feature extraction, three different deep neural network architectures for automated feature extraction on raw waveform data, as well as three baseline approaches for raw data processing. We evaluate all approaches on two large-scale energy consumption datasets with more than 50,000 events of 44 appliances. We show that with the use of deep learning, we are able to reach and surpass the performance of the state-of-the-art classical machine learning approach for appliance recognition with an F-Score of 0.75 and 0.86 compared to 0.69 and 0.87 of the classical approach.

Herbert Woisetschläger, Alexander Isenko, Shiqiang Wang et al.

Large Language Models (LLM) and foundation models are popular as they offer new opportunities for individuals and businesses to improve natural language processing, interact with data, and retrieve information faster. However, training or fine-tuning LLMs requires a vast amount of data, which can be challenging to access due to legal or technical restrictions and may require private computing resources. Federated Learning (FL) is a solution designed to overcome these challenges and expand data access for deep learning applications. This paper takes a hardware-centric approach to explore how LLMs can be brought to modern edge computing systems. Our study fine-tunes the FLAN-T5 model family, ranging from 80M to 3B parameters, using FL for a text summarization task. We provide a micro-level hardware benchmark, compare the model FLOP utilization to a state-of-the-art data center GPU, and study the network utilization in realistic conditions. Our contribution is twofold: First, we evaluate the current capabilities of edge computing systems and their potential for LLM FL workloads. Second, by comparing these systems with a data-center GPU, we demonstrate the potential for improvement and the next steps toward achieving greater computational efficiency at the edge.

Herbert Woisetschläger, Alexander Erben, Ruben Mayer et al.

Federated Learning (FL) has become a viable technique for realizing privacy-enhancing distributed deep learning on the network edge. Heterogeneous hardware, unreliable client devices, and energy constraints often characterize edge computing systems. In this paper, we propose FLEdge, which complements existing FL benchmarks by enabling a systematic evaluation of client capabilities. We focus on computational and communication bottlenecks, client behavior, and data security implications. Our experiments with models varying from 14K to 80M trainable parameters are carried out on dedicated hardware with emulated network characteristics and client behavior. We find that state-of-the-art embedded hardware has significant memory bottlenecks, leading to 4x longer processing times than on modern data center GPUs.

Nikolai Merkel, Pierre Toussing, Ruben Mayer et al.

Graph neural networks (GNNs) are a type of neural network capable of learning on graph-structured data. However, training GNNs on large-scale graphs is challenging due to iterative aggregations of high-dimensional features from neighboring vertices within sparse graph structures combined with neural network operations. The sparsity of graphs frequently results in suboptimal memory access patterns and longer training time. Graph reordering is an optimization strategy aiming to improve the graph data layout. It has shown to be effective to speed up graph analytics workloads, but its effect on the performance of GNN training has not been investigated yet. The generalization of reordering to GNN performance is nontrivial, as multiple aspects must be considered: GNN hyper-parameters such as the number of layers, the number of hidden dimensions, and the feature size used in the GNN model, neural network operations, large intermediate vertex states, and GPU acceleration. In our work, we close this gap by performing an empirical evaluation of 12 reordering strategies in two state-of-the-art GNN systems, PyTorch Geometric and Deep Graph Library. Our results show that graph reordering is effective in reducing training time for CPU- and GPU-based training, respectively. Further, we find that GNN hyper-parameters influence the effectiveness of reordering, that reordering metrics play an important role in selecting a reordering strategy, that lightweight reordering performs better for GPU-based than for CPU-based training, and that invested reordering time can in many cases be amortized.

Herbert Woisetschläger, Simon Mertel, Christoph Krönke et al.

The European Union Artificial Intelligence Act mandates clear stakeholder responsibilities in developing and deploying machine learning applications to avoid substantial fines, prioritizing private and secure data processing with data remaining at its origin. Federated Learning (FL) enables the training of generative AI Models across data siloes, sharing only model parameters while improving data security. Since FL is a cooperative learning paradigm, clients and servers naturally share legal responsibility in the FL pipeline. Our work contributes to clarifying the roles of both parties, explains strategies for shifting responsibilities to the server operator, and points out open technical challenges that we must solve to improve FL's practical applicability under the EU AI Act.

Jackson Clark, Yiming Su, Saad Mohammad Rafid Pial et al.

AI agents are increasingly used to diagnose and mitigate failures in production systems, known as agentic Site Reliability Engineering (SRE). Current SRE benchmarks are limited to oversimplistic SRE tasks and are unfortunately hard to extend due to bespoke designs. We present SREGym, a high-fidelity benchmark for SRE agents. SREGym exposes a live system environment built atop real-world cloud-native system stacks, where high-fidelity failure scenarios are simulated through fault injectors. SREGym models the complexity of production environments by simulating (1) a wide range of faults at different layers, (2) various ambient noises, and (3) diverse failure modes such as metastable failures and correlated failures. SREGym is architected as a modular, extensible framework that orchestrates fault and noise injectors across stacks. SREGym currently includes 90 realistic, challenging SRE problems. We use SREGym to evaluate frontier agents and show that their capabilities varies significantly in addressing different kinds of failures, with up to 40% differences in end-to-end results. SREGym is actively maintained as an open-source project and has been used by researchers and practitioners.

Huanchi Wang, Zihang Huang, Yifang Tian et al.

Production systems generate millions of log lines daily, yet most anomaly detectors operate at the session or window-level, flagging groups of lines rather than identifying the specific message responsible. This coarse granularity forces operators to inspect many routine lines per alert. Message-level detection offers finer granularity, but remains challenging. A single event template may correspond to both normal and anomalous messages, failures arise from heterogeneous subsystems, and line-level labeling at scale is impractical. Although large language models (LLMs) can reason over log semantics, applying them to every line is too costly for continuous monitoring. We present FAME (Failure-Aware Mixture-of-Experts), a label-efficient message-level mixture-of-experts framework that uses an LLM only once offline. We annotate at most K labeled lines per template to derive binary normal/anomaly indicators and representative examples. The LLM proposes a partition of templates into failure domains, and a certification step validates the proposal before training. FAME trains a lightweight router and domain experts that run on-premise and output anomaly predictions and failure-domain labels. On BGL, FAME achieves F1 = 98.16 at K = 100 reducing annotation effort by 76x and detects 86.3% of anomalies from unseen EventIDs. On Thunderbird, FAME reaches F1 = 99.95 with perfect recall.

Grier M. Jones, Aviraj Newatia, Alexander Lao et al.

Within quantum machine learning, parametrized quantum circuits provide flexible quantum models, but their performance is often highly task-dependent, making manual circuit design challenging. Alternatively, quantum architecture search algorithms have been proposed to automate the discovery of task-specific parametrized quantum circuits using systematic frameworks. In this work, we propose an evolution-inspired heuristic quantum architecture search algorithm, which we refer to as the local quantum architecture search. The goal of the local quantum architecture search algorithm is to optimize parametrized quantum circuit architectures through a local, probabilistic search over a fixed set of gate-level actions applied to existing circuits. We evaluate the local quantum architecture search algorithm on two synthetic function-fitting regression tasks and two quantum chemistry regression datasets, including the BSE49 dataset of bond separation energies for first- and second-row elements and a dataset of water conformers generated using the data-driven coupled-cluster approach. Using state-vector simulation, our results highlight the applicability of local quantum architecture search algorithm for identifying competitive circuit architectures with desirable performance metrics. Lastly, we analyze the properties of the discovered circuits and demonstrate the deployment of the best-performing model on state-of-the-art quantum hardware.

Yunhao Mao, Harunari Takata, Michail Bachras et al.

Geo-distribution is essential for modern online applications to ensure service reliability and high availability. However, supporting high-performance serializable transactions in geo-replicated databases remains a significant challenge. This difficulty stems from the extensive over-coordination inherent in distributed atomic commitment, concurrency control, and fault-tolerance replication protocols under high network latency. To address these challenges, we introduce Minerva, a unified distributed concurrency control designed for highly scalable multi-leader replication. Minerva employs a novel epoch-based asynchronous replication protocol that decouples data propagation from the commitment process, enabling continuous transaction replication. Optimistic concurrency control is used to allow any replicas to execute transactions concurrently and commit without coordination. In stead of aborting transactions when conflicts are detected, Minerva uses deterministic re-execution to resolve conflicts, ensuring serializability without sacrificing performance. To further enhance concurrency, we construct a conflict graph and use a maximum weight independent set algorithm to select the optimal subset of transactions for commitment, minimizing the number of re-executed transactions. Our evaluation demonstrates that Minerva significantly outperforms state-of-the-art replicated databases, achieving over $3\times$ higher throughput in scalability experiments and $2.8\times$ higher throughput during a high network latency simulation with the TPC-C benchmark.

Yifang Tian, Yaming Liu, Zichun Chong et al.

Root cause analysis (RCA) in microservice systems is challenging, requiring on-call engineers to rapidly diagnose failures across heterogeneous telemetry such as metrics, logs, and traces. Traditional RCA methods often focus on single modalities or merely rank suspect services, falling short of providing actionable diagnostic insights with remediation guidance. This paper introduces GALA, a novel multi-modal framework that combines statistical causal inference with LLM-driven iterative reasoning for enhanced RCA. Evaluated on an open-source benchmark, GALA achieves substantial improvements over state-of-the-art methods of up to 42.22% accuracy. Our novel human-guided LLM evaluation score shows GALA generates significantly more causally sound and actionable diagnostic outputs than existing methods. Through comprehensive experiments and a case study, we show that GALA bridges the gap between automated failure diagnosis and practical incident resolution by providing both accurate root cause identification and human-interpretable remediation guidance.

Alexander Isenko, Ruben Mayer, Jeffrey Jedele et al.

Preprocessing pipelines in deep learning aim to provide sufficient data throughput to keep the training processes busy. Maximizing resource utilization is becoming more challenging as the throughput of training processes increases with hardware innovations (e.g., faster GPUs, TPUs, and inter-connects) and advanced parallelization techniques that yield better scalability. At the same time, the amount of training data needed in order to train increasingly complex models is growing. As a consequence of this development, data preprocessing and provisioning are becoming a severe bottleneck in end-to-end deep learning pipelines. In this paper, we provide an in-depth analysis of data preprocessing pipelines from four different machine learning domains. We introduce a new perspective on efficiently preparing datasets for end-to-end deep learning pipelines and extract individual trade-offs to optimize throughput, preprocessing time, and storage consumption. Additionally, we provide an open-source profiling library that can automatically decide on a suitable preprocessing strategy to maximize throughput. By applying our generated insights to real-world use-cases, we obtain an increased throughput of 3x to 13x compared to an untuned system while keeping the pipeline functionally identical. These findings show the enormous potential of data pipeline tuning.

Ruben Mayer, Hans-Arno Jacobsen

Deep Learning (DL) has had an immense success in the recent past, leading to state-of-the-art results in various domains such as image recognition and natural language processing. One of the reasons for this success is the increasing size of DL models and the proliferation of vast amounts of training data being available. To keep on improving the performance of DL, increasing the scalability of DL systems is necessary. In this survey, we perform a broad and thorough investigation on challenges, techniques and tools for scalable DL on distributed infrastructures. This incorporates infrastructures for DL, methods for parallel DL training, multi-tenant resource scheduling and the management of training and model data. Further, we analyze and compare 11 current open-source DL frameworks and tools and investigate which of the techniques are commonly implemented in practice. Finally, we highlight future research trends in DL systems that deserve further research.

Herbert Woisetschläger, Alexander Isenko, Shiqiang Wang et al.

Federated Learning (FL) has become an established technique to facilitate privacy-preserving collaborative training across a multitude of clients. However, new approaches to FL often discuss their contributions involving small deep-learning models only and focus on training full models on clients. In the wake of Foundation Models (FM), the reality is different for many deep learning applications. Typically, FMs have already been pre-trained across a wide variety of tasks and can be fine-tuned to specific downstream tasks over significantly smaller datasets than required for full model training. However, access to such datasets is often challenging. By its design, FL can help to open data silos. With this survey, we introduce a novel taxonomy focused on computational and communication efficiency, the vital elements to make use of FMs in FL systems. We discuss the benefits and drawbacks of parameter-efficient fine-tuning (PEFT) for FL applications, elaborate on the readiness of FL frameworks to work with FMs, and provide future research opportunities on how to evaluate generative models in FL as well as the interplay of privacy and PEFT.

Yiran Li, Y. Batuhan Yilmaz, Michael Silver et al.

Hypergraph partitioning is a fundamental optimization problem with applications in data management and other domains involving higher-order relations. In this paper, we study balanced hypergraph partitioning from the perspective of quantum optimization. We formalize balanced $k$-way hypergraph partitioning with general hyperedge cut functions, and derive corresponding binary optimization formulations targeted at quantum optimization methods in both the two-way and multi-way settings. Our discussion highlights which cut functions admit Quadratic Unconstrained Binary Optimization (QUBO) encodings and which instead lead to higher-order binary objectives or rational forms. As a preliminary empirical validation, we focus on balanced two-way partitioning with the all-or-nothing cut on 3-uniform hypergraphs, where a direct QUBO is available, and evaluate simulated Quantum Approximate Optimization Algorithm (QAOA) and Simulated Annealing (SA) on small instances against exact solutions. The results show that the formulation is effective on small hypergraphs and that the balance-penalty weight plays a critical role in trading off cut quality and balance.

Herbert Woisetschläger, Alexander Erben, Bill Marino et al.

The age of AI regulation is upon us, with the European Union Artificial Intelligence Act (AI Act) leading the way. Our key inquiry is how this will affect Federated Learning (FL), whose starting point of prioritizing data privacy while performing ML fundamentally differs from that of centralized learning. We believe the AI Act and future regulations could be the missing catalyst that pushes FL toward mainstream adoption. However, this can only occur if the FL community reprioritizes its research focus. In our position paper, we perform a first-of-its-kind interdisciplinary analysis (legal and ML) of the impact the AI Act may have on FL and make a series of observations supporting our primary position through quantitative and qualitative analysis. We explore data governance issues and the concern for privacy. We establish new challenges regarding performance and energy efficiency within lifecycle monitoring. Taken together, our analysis suggests there is a sizable opportunity for FL to become a crucial component of AI Act-compliant ML systems and for the new regulation to drive the adoption of FL techniques in general. Most noteworthy are the opportunities to defend against data bias and enhance private and secure computation

Michael Dang'ana, Yuqiu Zhang, Hans-Arno Jacobsen

Resource orchestration and configuration parameter search are key concerns for container-based infrastructure in cloud data centers. Large configuration search space and cloud uncertainties are often mitigated using contextual bandit techniques for resource orchestration including the state-of-the-art Drone orchestrator. Complexity in the cloud provider environment due to varying numbers of virtual machines introduces variability in workloads and resource metrics, making orchestration decisions less accurate due to increased nonlinearity and noise. Ksurf, a state-of-the-art variance-minimizing estimator method ideal for highly variable cloud data, enables optimal resource estimation under conditions of high cloud variability. This work evaluates the performance of Ksurf on estimation-based resource orchestration tasks involving highly variable workloads when employed as a contextual multi-armed bandit objective function model for cloud scenarios using Drone. Ksurf enables significantly lower latency variance of $41\%$ at p95 and $47\%$ at p99, demonstrates a $4\%$ reduction in CPU usage and 7 MB reduction in master node memory usage on Kubernetes, resulting in a $7\%$ cost savings in average worker pod count on VarBench Kubernetes benchmark.

Daouda Sow, Herbert Woisetschläger, Saikiran Bulusu et al.

Pretraining large language models (LLMs) on vast and heterogeneous datasets is crucial for achieving state-of-the-art performance across diverse downstream tasks. However, current training paradigms treat all samples equally, overlooking the importance or relevance of individual samples throughout the training process. Existing reweighting strategies, which primarily focus on group-level data importance, fail to leverage fine-grained instance-level information and do not adapt dynamically to individual sample importance as training progresses. In this paper, we introduce novel algorithms for dynamic, instance-level data reweighting aimed at improving both the efficiency and effectiveness of LLM pretraining. Our methods adjust the weight of each training sample based on its loss value in an online fashion, allowing the model to dynamically focus on more informative or important samples at the current training stage. In particular, our framework allows us to systematically devise reweighting strategies deprioritizing redundant or uninformative data, which we find tend to work best. Furthermore, we develop a new theoretical framework for analyzing the impact of loss-based reweighting on the convergence of gradient-based optimization, providing the first formal characterization of how these strategies affect convergence bounds. We empirically validate our approach across a spectrum of tasks, from pretraining 7B and 1.4B parameter LLMs to smaller-scale language models and linear regression problems, demonstrating that our loss-based reweighting approach can lead to faster convergence and significantly improved performance.

Jiahui Geng, Qing Li, Herbert Woisetschlaeger et al.

This study investigates the machine unlearning techniques within the context of large language models (LLMs), referred to as \textit{LLM unlearning}. LLM unlearning offers a principled approach to removing the influence of undesirable data (e.g., sensitive or illegal information) from LLMs, while preserving their overall utility without requiring full retraining. Despite growing research interest, there is no comprehensive survey that systematically organizes existing work and distills key insights; here, we aim to bridge this gap. We begin by introducing the definition and the paradigms of LLM unlearning, followed by a comprehensive taxonomy of existing unlearning studies. Next, we categorize current unlearning approaches, summarizing their strengths and limitations. Additionally, we review evaluation metrics and benchmarks, providing a structured overview of current assessment methodologies. Finally, we outline promising directions for future research, highlighting key challenges and opportunities in the field.

René Schwermer, Ruben Mayer, Hans-Arno Jacobsen

In response to the increasing volume and sensitivity of data, traditional centralized computing models face challenges, such as data security breaches and regulatory hurdles. Federated Computing (FC) addresses these concerns by enabling collaborative processing without compromising individual data privacy. This is achieved through a decentralized network of devices, each retaining control over its data, while participating in collective computations. The motivation behind FC extends beyond technical considerations to encompass societal implications. As the need for responsible AI and ethical data practices intensifies, FC aligns with the principles of user empowerment and data sovereignty. FC comprises of Federated Learning (FL) and Federated Analytics (FA). FC systems became more complex over time and they currently lack a clear definition and taxonomy describing its moving pieces. Current surveys capture domain-specific FL use cases, describe individual components in an FC pipeline individually or decoupled from each other, or provide a quantitative overview of the number of published papers. This work surveys more than 150 papers to distill the underlying structure of FC systems with their basic building blocks, extensions, architecture, environment, and motivation. We capture FL and FA systems individually and point out unique difference between those two.

Pouya Kananian, Hans-Arno Jacobsen

Adversarial robustness in quantum classifiers is a critical area of study, providing insights into their performance compared to classical models and uncovering potential advantages inherent to quantum machine learning. In the NISQ era of quantum computing, circuit cutting is a notable technique for simulating circuits that exceed the qubit limitations of current devices, enabling the distribution of a quantum circuit's execution across multiple quantum processing units through classical communication. We examine how partitioning quantum classifiers through circuit cutting increase their susceptibility to adversarial attacks, establishing a link between attacking the state preparation channels in wire cutting and implementing adversarial gates within intermediate layers of a quantum classifier. We then proceed to study the latter problem from both a theoretical and experimental perspective.

Nikolai Merkel, Ruben Mayer, Volker Markl et al.

Graph Neural Networks (GNNs) are widely used for learning on graph-structured data, but scaling GNN training to massive graphs remains challenging. To enable scalable distributed training, graphs are divided into smaller partitions that are distributed across multiple machines such that inter-machine communication is minimized and computational load is balanced. In practice, existing partitioning approaches face a fundamental trade-off between partitioning overhead and partitioning quality. We propose EmbedPart, an embedding-driven partitioning approach that achieves both speed and quality. Instead of operating directly on irregular graph structures, EmbedPart leverages node embeddings produced during the actual GNN training workload and clusters these dense embeddings to derive a partitioning. EmbedPart achieves more than 100x speedup over Metis while maintaining competitive partitioning quality and accelerating distributed GNN training. Moreover, EmbedPart naturally supports graph updates and fast repartitioning, and can be applied to graph reordering to improve data locality and accelerate single-machine GNN training. By shifting partitioning from irregular graph structures to dense embeddings, EmbedPart enables scalable and high-quality graph data optimization.

Pouya Kananian, Hans-Arno Jacobsen

Studying adversarial robustness of quantum machine learning (QML) models is essential in order to understand their potential advantages over classical models and build trustworthy systems. Distributing QML models allows leveraging multiple quantum processors to overcome the limitations of individual devices and build scalable systems. However, this distribution can affect their adversarial robustness, potentially making them more vulnerable to new attacks. Key paradigms in distributed QML include federated learning, which, similar to classical models, involves training a shared model on local data and sending only the model updates, as well as circuit distribution methods inherent to quantum computing, such as circuit cutting and teleportation-based techniques. These quantum-specific methods enable the distributed execution of quantum circuits across multiple devices. This work reviews the differences between these distribution methods, summarizes existing approaches on the adversarial robustness of QML models when distributed using each paradigm, and discusses open questions in this area.

Grier M. Jones, Viki Kumar Prasad, Ulrich Fekl et al.

In the field of quantum machine learning (QML), parametrized quantum circuits (PQCs) -- constructed using a combination of fixed and tunable quantum gates -- provide a promising hybrid framework for tackling complex machine learning problems. Despite numerous proposed applications, there remains limited exploration of datasets relevant to quantum chemistry. In this study, we investigate the potential benefits and limitations of PQCs on two chemically meaningful datasets: (1) the BSE49 dataset, containing bond separation energies for 49 different classes of chemical bonds, and (2) a dataset of water conformations, where coupled-cluster singles and doubles (CCSD) wavefunctions are predicted from lower-level electronic structure methods using the data-driven coupled-cluster (DDCC) approach. We construct a comprehensive set of 168 PQCs by combining 14 data encoding strategies with 12 variational ans{ä}tze, and evaluate their performance on circuits with 5 and 16 qubits. Our initial analysis examines the impact of circuit structure on model performance using state-vector simulations. We then explore how circuit depth and training set size influence model performance. Finally, we assess the performance of the best-performing PQCs on current quantum hardware, using both noisy simulations ("fake" backends) and real quantum devices. Our findings underscore the challenges of applying PQCs to chemically relevant problems that are straightforward for classical machine learning methods but remain non-trivial for quantum approaches.

Shivesh Prakash, Hans-Arno Jacobsen, Viki Kumar Prasad

We introduce MHNpath, a machine learning-driven retrosynthetic tool designed for computer-aided synthesis planning. Leveraging modern Hopfield networks and novel comparative metrics, MHNpath efficiently prioritizes reaction templates, improving the scalability and accuracy of retrosynthetic predictions. The tool incorporates a tunable scoring system that allows users to prioritize pathways based on cost, reaction temperature, and toxicity, thereby facilitating the design of greener and cost-effective reaction routes. We demonstrate its effectiveness through case studies involving complex molecules from ChemByDesign, showcasing its ability to predict novel synthetic and enzymatic pathways. Furthermore, we benchmark MHNpath against existing frameworks, replicating experimentally validated "gold-standard" pathways from PaRoutes. Our case studies reveal that the tool can generate shorter, cheaper, moderate-temperature routes employing green solvents, as exemplified by compounds such as dronabinol, arformoterol, and lupinine.

Jana Vatter, Mykhaylo Zayats, Marcos Martínez Galindo et al.

With the ever-growing size of real-world graphs, numerous techniques to overcome resource limitations when training Graph Neural Networks (GNNs) have been developed. One such approach, GNNAutoScale (GAS), uses graph partitioning to enable training under constrained GPU memory. GAS also stores historical embedding vectors, which are retrieved from one-hop neighbors in other partitions, ensuring critical information is captured across partition boundaries. The historical embeddings which come from the previous training iteration are stale compared to the GAS estimated embeddings, resulting in approximation errors of the training algorithm. Furthermore, these errors accumulate over multiple layers, leading to suboptimal node embeddings. To address this shortcoming, we propose two enhancements: first, WaveGAS, inspired by waveform relaxation, performs multiple forward passes within GAS before the backward pass, refining the approximation of historical embeddings and gradients to improve accuracy; second, a gradient-tracking method that stores and utilizes more accurate historical gradients during training. Empirical results show that WaveGAS enhances GAS and achieves better accuracy, even outperforming methods that train on full graphs, thanks to its robust estimation of node embeddings.

Jana Vatter, Ruben Mayer, Hans-Arno Jacobsen et al.

Online planner selection is the task of choosing a solver out of a predefined set for a given planning problem. As planning is computationally hard, the performance of solvers varies greatly on planning problems. Thus, the ability to predict their performance on a given problem is of great importance. While a variety of learning methods have been employed, for classical cost-optimal planning the prevailing approach uses Graph Neural Networks (GNNs). In this work, we continue the line of work on using GNNs for online planner selection. We perform a thorough investigation of the impact of the chosen GNN model, graph representation and node features, as well as prediction task. Going further, we propose using the graph representation obtained by a GNN as an input to the Extreme Gradient Boosting (XGBoost) model, resulting in a more resource-efficient yet accurate approach. We show the effectiveness of a variety of GNN-based online planner selection methods, opening up new exciting avenues for research on online planner selection.

Jana Vatter, Ruben Mayer, Hans-Arno Jacobsen

Graph Neural Networks (GNNs) are an emerging research field. This specialized Deep Neural Network (DNN) architecture is capable of processing graph structured data and bridges the gap between graph processing and Deep Learning (DL). As graphs are everywhere, GNNs can be applied to various domains including recommendation systems, computer vision, natural language processing, biology and chemistry. With the rapid growing size of real world graphs, the need for efficient and scalable GNN training solutions has come. Consequently, many works proposing GNN systems have emerged throughout the past few years. However, there is an acute lack of overview, categorization and comparison of such systems. We aim to fill this gap by summarizing and categorizing important methods and techniques for large-scale GNN solutions. In addition, we establish connections between GNN systems, graph processing systems and DL systems.

Matthias Kahl, Thomas Kriechbaumer, Daniel Jorde et al.

Non-intrusive load monitoring (NILM) is a modern and still expanding technique, helping to understand fundamental energy consumption patterns and appliance characteristics. Appliance event detection is an elementary step in the NILM pipeline. Unfortunately, several types of appliances (e.g., switching mode power supply (SMPS) or multi-state) are known to challenge state-of-the-art event detection systems due to their noisy consumption profiles. Classical rule-based event detection system become infeasible and complex for these appliances. By stepping away from distinct event definitions, we can learn from a consumer-configured event model to differentiate between relevant and irrelevant event transients. We introduce a boosting oriented adaptive training, that uses false positives from the initial training area to reduce the number of false positives on the test area substantially. The results show a false positive decrease by more than a factor of eight on a dataset that has a strong focus on SMPS-driven appliances. To obtain a stable event detection system, we applied several experiments on different parameters to measure its performance. These experiments include the evaluation of six event features from the spectral and time domain, different types of feature space normalization to eliminate undesired feature weighting, the conventional and adaptive training, and two common classifiers with its optimal parameter settings. The evaluations are performed on two publicly available energy datasets with high sampling rates: BLUED and BLOND-50.

Christoph Doblander, Martin Strohbach, Holger Ziekow et al.

This paper addresses the use of smart-home sensor streams for continuous prediction of energy loads of individual households which participate as an agent in local markets. We introduces a new device level energy consumption dataset recorded over three years wich includes high resolution energy measurements from electrical devices collected within a pilot program. Using data from that pilot, we analyze the applicability of various machine learning mechanisms for continuous load prediction. Specifically, we address short-term load prediction that is required for load balancing in electrical micro-grids. We report on the prediction performance and the computational requirements of a broad range of prediction mechanisms. Furthermore we present an architecture and experimental evaluation when this prediction is applied in the stream.

Andreas Veit, Christoph Goebel, Rohit Tidke et al.

The increasing use of renewable energy sources with variable output, such as solar photovoltaic and wind power generation, calls for Smart Grids that effectively manage flexible loads and energy storage. The ability to forecast consumption at different locations in distribution systems will be a key capability of Smart Grids. The goal of this paper is to benchmark state-of-the-art methods for forecasting electricity demand on the household level across different granularities and time scales in an explorative way, thereby revealing potential shortcomings and find promising directions for future research in this area. We apply a number of forecasting methods including ARIMA, neural networks, and exponential smoothening using several strategies for training data selection, in particular day type and sliding window based strategies. We consider forecasting horizons ranging between 15 minutes and 24 hours. Our evaluation is based on two data sets containing the power usage of individual appliances at second time granularity collected over the course of several months. The results indicate that forecasting accuracy varies significantly depending on the choice of forecasting methods/strategy and the parameter configuration. Measured by the Mean Absolute Percentage Error (MAPE), the considered state-of-the-art forecasting methods rarely beat corresponding persistence forecasts. Overall, we observed MAPEs in the range between 5 and >100%. The average MAPE for the first data set was ~30%, while it was ~85% for the other data set. These results show big room for improvement. Based on the identified trends and experiences from our experiments, we contribute a detailed discussion of promising future research.