arXiv subjects

Hans-Arno Jacobsen

Publications and source records attributed to Hans-Arno Jacobsen.

At least 37 records · Page 2Linked to original sources

arXiv2025

A User-Tunable Machine Learning Framework for Step-Wise Synthesis Planning

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 using the PaRoutes dataset, achieving a solution rate of 85.4% and replicating 69.2% of experimentally validated "gold-standard" pathways. 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.

cs.CE↗

arXiv2025

Ksurf-Drone: Attention Kalman Filter for Contextual Bandit Optimization in Cloud Resource Allocation

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.

cs.DC↗

arXiv2025

GPoS: Geospatially-aware Proof of Stake

Geospatial decentralization is essential for blockchains, ensuring regulatory resilience, robustness, and fairness. We empirically analyze five major Proof of Stake (PoS) blockchains: Aptos, Avalanche, Ethereum, Solana, and Sui, revealing that a few geographic regions dominate consensus voting power, resulting in limited geospatial decentralization. To address this, we propose Geospatially aware Proof of Stake (GPoS), which integrates geospatial diversity with stake-based voting power. Experimental evaluation demonstrates an average 45% improvement in geospatial decentralization, as measured by the Gini coefficient of Eigenvector centrality, while incurring minimal performance overhead in BFT protocols, including HotStuff and CometBFT. These results demonstrate that GPoS can improve geospatial decentralization {while, in our experiments, incurring minimal overhead} to consensus performance.

cs.DC↗

arXiv2025

MESS+: Dynamically Learned Inference-Time LLM Routing in Model Zoos with Service Level Guarantees

Open-weight large language model (LLM) zoos provide access to numerous high-quality models, but selecting the appropriate model for specific tasks remains challenging and requires technical expertise. Most users simply want factually correct, safe, and satisfying responses without concerning themselves with model technicalities, while inference service providers prioritize minimizing operating costs. These competing interests are typically mediated through service level agreements (SLAs) that guarantee minimum service quality. We introduce MESS+, a stochastic optimization algorithm for cost-optimal LLM request routing while providing rigorous SLA compliance guarantees. MESS+ learns request satisfaction probabilities of LLMs in real-time as users interact with the system, based on which model selection decisions are made by solving a per-request optimization problem. Our algorithm includes a novel combination of virtual queues and request satisfaction prediction, along with a theoretical analysis of cost optimality and constraint satisfaction. Across a wide range of state-of-the-art LLM benchmarks, MESS+ achieves an average of $2\times$ cost savings compared to existing LLM routing techniques.

cs.LG↗

arXiv2025

Parametrized Quantum Circuit Learning for Quantum Chemical Applications

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.

quant-ph↗

arXiv2025

GALA: Can Graph-Augmented Large Language Model Agentic Workflows Elevate Root Cause Analysis?

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.

cs.AI↗

arXiv2025

Adversarial Robustness in Distributed Quantum Machine Learning

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.

quant-ph↗

arXiv2025

Analyzing Common Electronic Structure Theory Algorithms for Distributed Quantum Computing

To move towards the utility era of quantum computing, many corporations have posed distributed quantum computing (DQC) as a framework for scaling the current generation of devices for practical applications. One of these applications is quantum chemistry, also known as electronic structure theory, which has been poised as a "killer application" of quantum computing, To this end, we analyze five electronic structure methods, found in common packages such as Tequila and ffsim, which can be easily interfaced with the Qiskit Circuit Cutting addon. Herein, we provide insights into cutting these algorithms using local operations (LO) to determine their aptitude for distribution. The key findings of our work are that many of these algorithms cannot be efficiently parallelized using LO, and new methods must be developed to apply electronic structure theory within a DQC framework.

quant-ph↗

arXiv2025

A Comprehensive Survey of Machine Unlearning Techniques for Large Language Models

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.

cs.CL↗

arXiv2025

Beyond Performance: Measuring the Environmental Impact of Analytical Databases

The exponential growth of data is making query processing increasingly critical for modern computing infrastructure, yet the environmental impact of database operations remains poorly understood and largely overlooked. This paper presents ATLAS, a comprehensive methodology for measuring and quantifying the environmental footprint of analytical database systems, considering both operational impacts and manufacturing costs of hardware components. Through extensive empirical evaluation of four distinct database architectures (DuckDB, MonetDB, Hyper, and StarRocks), we uncover how fundamental architectural decisions affect environmental efficiency. Our findings reveal that environmental considerations in database operations are multifaceted, encompassing both immediate operational impacts and long-term sustainability implications. We demonstrate that architectural choices can significantly influence both power consumption and environmental sustainability, while deployment location emerges as a critical factor that can amplify or diminish these architectural advantages.

cs.DB↗

arXiv2025

Decentralization in PoS Blockchain Consensus: Quantification and Advancement

Decentralization is a foundational principle of permissionless blockchains, with consensus mechanisms serving a critical role in its realization. This study quantifies the decentralization of consensus mechanisms in proof-of-stake (PoS) blockchains using a comprehensive set of metrics, including Nakamoto coefficients, Gini, Herfindahl Hirschman Index (HHI), Shapley values, and Zipfs coefficient. Our empirical analysis across ten prominent blockchains reveals significant concentration of stake among a few validators, posing challenges to fair consensus. To address this, we introduce two alternative weighting models for PoS consensus: Square Root Stake Weight (SRSW) and Logarithmic Stake Weight (LSW), which adjust validator influence through non-linear transformations. Results demonstrate that SRSW and LSW models improve decentralization metrics by an average of 51% and 132%, respectively, supporting more equitable and resilient blockchain systems.

cs.DC↗

arXiv2025

Cabinet: Dynamically Weighted Consensus Made Fast

Conventional consensus algorithms, such as Paxos and Raft, encounter inefficiencies when applied to large-scale distributed systems due to the requirement of waiting for replies from a majority of nodes. To address these challenges, we propose Cabinet, a novel consensus algorithm that introduces dynamically weighted consensus, allocating distinct weights to nodes based on any given failure thresholds. Cabinet dynamically adjusts nodes' weights according to their responsiveness, assigning higher weights to faster nodes. The dynamic weight assignment maintains an optimal system performance, especially in large-scale and heterogeneous systems where node responsiveness varies. We evaluate Cabinet against Raft with distributed MongoDB and PostgreSQL databases using YCSB and TPC-C workloads. The evaluation results show that Cabinet outperforms Raft in throughput and latency under increasing system scales, complex networks, and failures in both homogeneous and heterogeneous clusters, offering a promising high-performance consensus solution.

cs.DC↗

arXiv2025

WaveGAS: Waveform Relaxation for Scaling Graph Neural Networks

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.

cs.LG↗

arXiv2025

Dynamic Loss-Based Sample Reweighting for Improved Large Language Model Pretraining

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.

cs.LG↗

arXiv2024

FLEdge: Benchmarking Federated Machine Learning Applications in Edge Computing Systems

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.

cs.LG↗

arXiv2024

Can Graph Reordering Speed Up Graph Neural Network Training? An Experimental Study

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.

cs.LG↗

arXiv2024

A Survey on Efficient Federated Learning Methods for Foundation Model Training

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.

cs.LG↗

arXiv2024

Diba: A Re-configurable Stream Processor

Stream processing acceleration is driven by the continuously increasing volume and velocity of data generated on the Web and the limitations of storage, computation, and power consumption. Hardware solutions provide better performance and power consumption, but they are hindered by the high research and development costs and the long time to market. In this work, we propose our re-configurable stream processor (Diba), a complete rethinking of a previously proposed customized and flexible query processor that targets real-time stream processing. Diba uses a unidirectional dataflow not dedicated to any specific type of query (operator) on streams, allowing a straightforward placement of processing components on a general data path that facilitates query mapping. In Diba, the concepts of the distribution network and processing components are implemented as two separate entities connected using generic interfaces. This approach allows the adoption of a versatile architecture for a family of queries rather than forcing a rigid chain of processing components to implement such queries. Our experimental evaluations of representative queries from TPC-H yielded processing times of 300, 1220, and 3520 milliseconds for data streams with scale factor sizes of one, four, and ten gigabytes, respectively.

cs.DB↗