Abstract--We address a novel staff allocation problem that arises in the organization of collaborators among multiple school sites and educational levels. The problem emerges from a real case study in a public school in Calabria, Italy, where staff members must be distributed across kindergartens, primary, and secondary schools under constraints of availability, competencies, and fairness. T o tackle this problem, we develop an optimization model and investigate a solution approach based on quantum annealing. Our computational experiments on real-world data show that quantum annealing is capable of producing balanced assignments in short runtimes. These results provide evidence of the practical applicability of quantum optimization methods in educational scheduling and, more broadly, in complex resource allocation tasks. In recent years, the Italian school system has experienced a significant increase in the complexity of its organizational processes. Today, schools operate in a highly regulated environment, characterized by increasingly stringent legal constraints, often deriving from both national laws and regional directives, as well as by a constant focus on cost efficiency and the quality of services provided.

Large Language Models (LLMs) have advanced rapidly as tools for automating code generation in scientific research, yet their ability to interpret and use unfamiliar Python APIs for complex computational experiments remains poorly characterized. This study systematically benchmarks a selection of state-of-the-art LLMs in generating functional Python code for two increasingly challenging scenarios: conversational data analysis with the \textit{ParShift} library, and synthetic data generation and clustering using \textit{pyclugen} and \textit{scikit-learn}. Both experiments use structured, zero-shot prompts specifying detailed requirements but omitting in-context examples. Model outputs are evaluated quantitatively for functional correctness and prompt compliance over multiple runs, and qualitatively by analyzing the errors produced when code execution fails. Results show that only a small subset of models consistently generate correct, executable code. GPT-4.1 achieved a 100\% success rate across all runs in both experimental tasks, whereas most other models succeeded in fewer than half of the runs, with only Grok-3 and Mistral-Large approaching comparable performance. In addition to benchmarking LLM performance, this approach helps identify shortcomings in third-party libraries, such as unclear documentation or obscure implementation bugs. Overall, these findings highlight current limitations of LLMs for end-to-end scientific automation and emphasize the need for careful prompt design, comprehensive library documentation, and continued advances in language model capabilities.

As the social environment is growing more complex and collaboration is deepening, factors affecting the healthy development of service ecosystem are constantly changing and diverse, making its governance a crucial research issue. Applying the scenario analysis method and conducting scenario rehearsals by constructing an experimental system before managers make decisions, losses caused by wrong decisions can be largely avoided. However, it relies on predefined rules to construct scenarios and faces challenges such as limited information, a large number of influencing factors, and the difficulty of measuring social elements. These challenges limit the quality and efficiency of generating social and uncertain scenarios for the service ecosystem. Therefore, we propose a scenario generator design method, which adaptively coordinates three Large Language Model (LLM) empowered agents that autonomously optimize experimental schemes to construct an experimental system and generate high quality scenarios. Specifically, the Environment Agent (EA) generates social environment including extremes, the Social Agent (SA) generates social collaboration structure, and the Planner Agent (PA) couples task-role relationships and plans task solutions. These agents work in coordination, with the PA adjusting the experimental scheme in real time by perceiving the states of each agent and these generating scenarios. Experiments on the ProgrammableWeb dataset illustrate our method generates more accurate scenarios more efficiently, and innovatively provides an effective way for service ecosystem governance related experimental system construction.

In recent years, the increasing frequency of extreme urban rainfall events has posed significant challenges to emergency scheduling systems. Urban flooding often leads to severe traffic congestion and service disruptions, threatening public safety and mobility. However, effective decision making remains hindered by three key challenges: (1) managing trade-offs among competing goals (e.g., traffic flow, task completion, and risk mitigation) requires dynamic, context-aware strategies; (2) rapidly evolving environmental conditions render static rules inadequate; and (3) LLM-generated strategies frequently suffer from semantic instability and execution inconsistency. Existing methods fail to align perception, global optimization, and multi-agent coordination within a unified framework. To tackle these challenges, we introduce H-J, a hierarchical multi-agent framework that integrates knowledge-guided prompting, entropy-constrained generation, and feedback-driven optimization. The framework establishes a closed-loop pipeline spanning from multi-source perception to strategic execution and continuous refinement. We evaluate H-J on real-world urban topology and rainfall data under three representative conditions: extreme rainfall, intermittent bursts, and daily light rain. Experiments show that H-J outperforms rule-based and reinforcement-learning baselines in traffic smoothness, task success rate, and system robustness. These findings highlight the promise of uncertainty-aware, knowledge-constrained LLM-based approaches for enhancing resilience in urban flood response.

This paper jointly addresses the problem of data uncertainty, popularity bias, and exposure bias in session-based recommender systems. We study the symptoms of this bias both in item embeddings and in recommendations. We propose treating user interest as a stochastic process in the latent space and providing a model-agnostic implementation of this mathematical concept. The proposed stochastic component consists of elements: debiasing item embeddings with regularization for embedding uniformity, modeling dense user interest from session prefixes, and introducing fake targets in the data to simulate extended exposure. We conducted computational experiments on two popular benchmark datasets, Diginetica and YooChoose 1/64, as well as several modifications of the YooChoose dataset with different ratios of popular items. The results show that the proposed approach allows us to mitigate the challenges mentioned.

Complex engineering systems require integration of simulation of sub-systems and calculation of metrics to drive design decisions. This paper introduces a methodology for designing computational or physical experiments for system-level uncertainty mitigation purposes. The methodology follows a previously determined problem ontology, where physical, functional and modeling architectures are decided upon. By carrying out sensitivity analysis techniques utilizing system-level tools, critical epistemic uncertainties can be identified. Afterwards, a framework is introduced to design specific computational and physical experimentation for generating new knowledge about parameters, and for uncertainty mitigation. The methodology is demonstrated through a case study on an early-stage design Blended-Wing-Body (BWB) aircraft concept, showcasing how aerostructures analyses can be leveraged for mitigating system-level uncertainty, by computer experiments or guiding physical experimentation. The proposed methodology is versatile enough to tackle uncertainty management across various design challenges, highlighting the potential for more risk-informed design processes.

An urban planner might design the spatial layout of transportation amenities so as to improve accessibility for underserved communities -- a fairness objective. However, implementing such a design might trigger processes of neighborhood change that change who benefits from these amenities in the long term. If so, has the planner really achieved their fairness objective? Can algorithmic decision-making anticipate second order effects? In this paper, we take a step in this direction by formulating processes of neighborhood change as instances of no-regret dynamics; a collective learning process in which a set of strategic agents rapidly reach a state of approximate equilibrium. We mathematize concepts of neighborhood change to model the incentive structures impacting individual dwelling-site decision-making. Our model accounts for affordability, access to relevant transit amenities, community ties, and site upkeep. We showcase our model with computational experiments that provide semi-quantitative insights on the spatial economics of neighborhood change, particularly on the influence of residential zoning policy and the placement of transit amenities.

Computational experiments have emerged as a valuable method for studying complex systems, involving the algorithmization of counterfactuals. However, accurately representing real social systems in Agent-based Modeling (ABM) is challenging due to the diverse and intricate characteristics of humans, including bounded rationality and heterogeneity. To address this limitation, the integration of Large Language Models (LLMs) has been proposed, enabling agents to possess anthropomorphic abilities such as complex reasoning and autonomous learning. These agents, known as LLM-based Agent, offer the potential to enhance the anthropomorphism lacking in ABM. Nonetheless, the absence of explicit explainability in LLMs significantly hinders their application in the social sciences. Conversely, computational experiments excel in providing causal analysis of individual behaviors and complex phenomena. Thus, combining computational experiments with LLM-based Agent holds substantial research potential. This paper aims to present a comprehensive exploration of this fusion. Primarily, it outlines the historical development of agent structures and their evolution into artificial societies, emphasizing their importance in computational experiments. Then it elucidates the advantages that computational experiments and LLM-based Agents offer each other, considering the perspectives of LLM-based Agent for computational experiments and vice versa. Finally, this paper addresses the challenges and future trends in this research domain, offering guidance for subsequent related studies.

The problem of estimating a probability distribution density from samples (e.g., observations, measurements, or simulation data) is ubiquitous in data science, uncertainty quantification, clustering and classification, and probabilistic modeling and inference tasks. Moreover, it is common among various scientific and engineering fields, including biology [38, 14, 1, 41, 5, 7, 12, 39]. Often, wellknown parametric density functions (dependent on few parameters), such as the Gaussian or Weibull density distribution functions, are adopted. While this may simplify certain tasks (e.g., computational ones), many of these known density distribution functions are not necessarily suitable for characterizing data that exhibit complex features, such as (spatial and/or temporal) correlations and non-Gaussian characteristics. For instance, as reported in [7], accounting for differences in the distribution densities of gene expressions can lead to improved interpretation of cancer transcriptomic data. Hence, a density estimation framework capable of characterizing a diverse range of properties is highly desirable. A measure transport approach [44, 37, 36] offers this possibility. Optimal measure transport, broadly defined, deals with the problem of minimizing the cost of transporting one (probability) measure to another.

The regulAS software package is a bioinformatics tool designed to support computational biology researchers in investigating regulatory mechanisms of splicing alterations through integrative analysis of large-scale RNA-Seq data from cancer and healthy human donors, characterized by TCGA and GTEx projects. This technical report provides a comprehensive overview of regulAS, focusing on its core functionality, basic modules, experiment configuration, further extensibility and customisation. The core functionality of regulAS enables the automation of computational experiments, efficient results storage and processing, and streamlined workflow management. Integrated basic modules extend regulAS with features such as RNA-Seq data retrieval from the public multi-omics UCSC Xena data repository, predictive modeling and feature ranking capabilities using the scikit-learn package, and flexible reporting generation for analysing gene expression profiles and relevant modulations of alternative splicing aberrations across tissues and cancer types. Experiment configuration is handled through YAML files with the Hydra and OmegaConf libraries, offering a user-friendly approach. Additionally, regulAS allows for the development and integration of custom modules to handle specialized tasks. In conclusion, regulAS provides an automated solution for alternative splicing and cancer biology studies, enhancing efficiency, reproducibility, and customization of experimental design, while the extensibility of the pipeline enables researchers to further tailor the software package to their specific needs. Source code is available under the MIT license at https://github.com/slipnitskaya/regulAS.