Matthew Jones

Amin Heyrani Nobari, Justin Rey, Suhas Kodali et al.

Computational Fluid Dynamics (CFD) is widely used in different engineering fields, but accurate simulations are dependent upon proper meshing of the simulation domain. While highly refined meshes may ensure precision, they come with high computational costs. Similarly, adaptive remeshing techniques require multiple simulations and come at a great computational cost. This means that the meshing process is reliant upon expert knowledge and years of experience. Automating mesh generation can save significant time and effort and lead to a faster and more efficient design process. This paper presents a machine learning-based scheme that utilizes Graph Neural Networks (GNN) and expert guidance to automatically generate CFD meshes for aircraft models. In this work, we introduce a new 3D segmentation algorithm that outperforms two state-of-the-art models, PointNet++ and PointMLP, for surface classification. We also present a novel approach to project predictions from 3D mesh segmentation models to CAD surfaces using the conformal predictions method, which provides marginal statistical guarantees and robust uncertainty quantification and handling. We demonstrate that the addition of conformal predictions effectively enables the model to avoid under-refinement, hence failure, in CFD meshing even for weak and less accurate models. Finally, we demonstrate the efficacy of our approach through a real-world case study that demonstrates that our automatically generated mesh is comparable in quality to expert-generated meshes and enables the solver to converge and produce accurate results. Furthermore, we compare our approach to the alternative of adaptive remeshing in the same case study and find that our method is 5 times faster in the overall process of simulation. The code and data for this project are made publicly available at https://github.com/ahnobari/AutoSurf.

Matthew Jones, Huy Lê Nguyen, Thy Nguyen

Recently a multi-agent variant of the classical multi-armed bandit was proposed to tackle fairness issues in online learning. Inspired by a long line of work in social choice and economics, the goal is to optimize the Nash social welfare instead of the total utility. Unfortunately previous algorithms either are not efficient or achieve sub-optimal regret in terms of the number of rounds $T$. We propose a new efficient algorithm with lower regret than even previous inefficient ones. For $N$ agents, $K$ arms, and $T$ rounds, our approach has a regret bound of $\tilde{O}(\sqrt{NKT} + NK)$. This is an improvement to the previous approach, which has regret bound of $\tilde{O}( \min(NK, \sqrt{N} K^{3/2})\sqrt{T})$. We also complement our efficient algorithm with an inefficient approach with $\tilde{O}(\sqrt{KT} + N^2K)$ regret. The experimental findings confirm the effectiveness of our efficient algorithm compared to the previous approaches.

Omid Setayeshfar, Christian Adkins, Matthew Jones et al.

System-level audit logs often play a critical role in computer forensics. They capture low-level interactions between programs and users in much detail, making them a rich source of insight and provenance on malicious user activity. However, using these logs to discover and understand malicious activities when a typical computer generates more than 2.5 million system events hourly is both compute and time-intensive. We introduce a graphical system called GrAALF for efficiently loading, storing, processing, querying, and displaying system events to support computer forensics. In comparison to other related systems such as AIQL [13] and SAQL [12], GrAALF offers the flexibility of multiple backend storage solutions, easy-to-use and intuitive querying of logs, and the ability to trace back longer sequences of system events in (near) real-time to help identify and isolate attacks. Equally important, both AIQL and SAQL are not available for public use, whereas GrAALF is open-source. GrAALF offers the choice of compactly storing the logs in main memory, in a relational database system, in a hybrid main memory-database system, and a graph-based database. We compare the responsiveness of each of these options, using multiple huge system-call log files. Next, in multiple real-world attack scenarios, we demonstrate the efficacy and usefulness of GrAALF in identifying the attack and discovering its provenance. Consequently, GrAALF offers a robust solution for analysis of audit logs to support computer forensics.

Alex Durkin, Jasper Stolte, Matthew Jones et al.

Offline reinforcement learning (offline RL) offers a promising framework for developing control strategies in chemical process systems using historical data, without the risks or costs of online experimentation. This work investigates the application of offline RL to the safe and efficient control of an exothermic polymerisation continuous stirred-tank reactor. We introduce a Gymnasium-compatible simulation environment that captures the reactor's nonlinear dynamics, including reaction kinetics, energy balances, and operational constraints. The environment supports three industrially relevant scenarios: startup, grade change down, and grade change up. It also includes reproducible offline datasets generated from proportional-integral controllers with randomised tunings, providing a benchmark for evaluating offline RL algorithms in realistic process control tasks. We assess behaviour cloning and implicit Q-learning as baseline algorithms, highlighting the challenges offline agents face, including steady-state offsets and degraded performance near setpoints. To address these issues, we propose a novel deployment-time safety layer that performs gradient-based action correction using input convex neural networks (PICNNs) as learned cost models. The PICNN enables real-time, differentiable correction of policy actions by descending a convex, state-conditioned cost surface, without requiring retraining or environment interaction. Experimental results show that offline RL, particularly when combined with convex action correction, can outperform traditional control approaches and maintain stability across all scenarios. These findings demonstrate the feasibility of integrating offline RL with interpretable and safety-aware corrections for high-stakes chemical process control, and lay the groundwork for more reliable data-driven automation in industrial systems.

Thomas Newman, Christopher Nemeth, Matthew Jones et al.

Real-time identification and quantification of greenhouse-gas emissions under transient atmospheric conditions is a critical challenge in environmental monitoring. We introduce a spatio-temporal inversion framework that embeds a deep-learning surrogate of computational fluid dynamics (CFD) within a sequential Monte Carlo algorithm to perform Bayesian inference of both emission rate and source location in dynamic flow fields. By substituting costly numerical solvers with a multilayer perceptron trained on high-fidelity CFD outputs, our surrogate captures spatial heterogeneity and temporal evolution of gas dispersion, while delivering near-real-time predictions. Validation on the Chilbolton methane release dataset demonstrates comparable accuracy to full CFD solvers and Gaussian plume models, yet achieves orders-of-magnitude faster runtimes. Further experiments under simulated obstructed-flow scenarios confirm robustness in complex environments. This work reconciles physical fidelity with computational feasibility, offering a scalable solution for industrial emissions monitoring and other time-sensitive spatio-temporal inversion tasks in environmental and scientific modeling.

Saurabh Pujar, Luca Buratti, Xiaojie Guo et al.

The recent improvement in code generation capabilities due to the use of large language models has mainly benefited general purpose programming languages. Domain specific languages, such as the ones used for IT Automation, have received far less attention, despite involving many active developers and being an essential component of modern cloud platforms. This work focuses on the generation of Ansible-YAML, a widely used markup language for IT Automation. We present Ansible Wisdom, a natural-language to Ansible-YAML code generation tool, aimed at improving IT automation productivity. Ansible Wisdom is a transformer-based model, extended by training with a new dataset containing Ansible-YAML. We also develop two novel performance metrics for YAML and Ansible to capture the specific characteristics of this domain. Results show that Ansible Wisdom can accurately generate Ansible script from natural language prompts with performance comparable or better than existing state of the art code generation models. In few-shot settings we asses the impact of training with Ansible, YAML data and compare with different baselines including Codex-Davinci-002. We also show that after finetuning, our Ansible specific model (BLEU: 66.67) can outperform a much larger Codex-Davinci-002 (BLEU: 50.4) model, which was evaluated in few shot settings.

Anamay Chaturvedi, Matthew Jones, Huy L. Nguyen

Given a data set of size $n$ in $d'$-dimensional Euclidean space, the $k$-means problem asks for a set of $k$ points (called centers) so that the sum of the $\ell_2^2$-distances between points of a given data set of size $n$ and the set of $k$ centers is minimized. Recent work on this problem in the locally private setting achieves constant multiplicative approximation with additive error $\tilde{O} (n^{1/2 + a} \cdot k \cdot \max \{\sqrt{d}, \sqrt{k} \})$ and proves a lower bound of $Ω(\sqrt{n})$ on the additive error for any solution with a constant number of rounds. In this work we bridge the gap between the exponents of $n$ in the upper and lower bounds on the additive error with two new algorithms. Given any $α>0$, our first algorithm achieves a multiplicative approximation guarantee which is at most a $(1+α)$ factor greater than that of any non-private $k$-means clustering algorithm with $k^{\tilde{O}(1/α^2)} \sqrt{d' n} \mbox{poly}\log n$ additive error. Given any $c>\sqrt{2}$, our second algorithm achieves $O(k^{1 + \tilde{O}(1/(2c^2-1))} \sqrt{d' n} \mbox{poly} \log n)$ additive error with constant multiplicative approximation. Both algorithms go beyond the $Ω(n^{1/2 + a})$ factor that occurs in the additive error for arbitrarily small parameters $a$ in previous work, and the second algorithm in particular shows for the first time that it is possible to solve the locally private $k$-means problem in a constant number of rounds with constant factor multiplicative approximation and polynomial dependence on $k$ in the additive error arbitrarily close to linear.

Matthew Jones, Huy Lê Nguyen, Thy Nguyen

This paper studies the problem of clustering in metric spaces while preserving the privacy of individual data. Specifically, we examine differentially private variants of the k-medians and Euclidean k-means problems. We present polynomial algorithms with constant multiplicative error and lower additive error than the previous state-of-the-art for each problem. Additionally, our algorithms use a clustering algorithm without differential privacy as a black-box. This allows practitioners to control the trade-off between runtime and approximation factor by choosing a suitable clustering algorithm to use.

Daniel S. Katz, Sou-Cheng T. Choi, Nancy Wilkins-Diehr et al.

This technical report records and discusses the Second Workshop on Sustainable Software for Science: Practice and Experiences (WSSSPE2). The report includes a description of the alternative, experimental submission and review process, two workshop keynote presentations, a series of lightning talks, a discussion on sustainability, and five discussions from the topic areas of exploring sustainability; software development experiences; credit & incentives; reproducibility & reuse & sharing; and code testing & code review. For each topic, the report includes a list of tangible actions that were proposed and that would lead to potential change. The workshop recognized that reliance on scientific software is pervasive in all areas of world-leading research today. The workshop participants then proceeded to explore different perspectives on the concept of sustainability. Key enablers and barriers of sustainable scientific software were identified from their experiences. In addition, recommendations with new requirements such as software credit files and software prize frameworks were outlined for improving practices in sustainable software engineering. There was also broad consensus that formal training in software development or engineering was rare among the practitioners. Significant strides need to be made in building a sense of community via training in software and technical practices, on increasing their size and scope, and on better integrating them directly into graduate education programs. Finally, journals can define and publish policies to improve reproducibility, whereas reviewers can insist that authors provide sufficient information and access to data and software to allow them reproduce the results in the paper. Hence a list of criteria is compiled for journals to provide to reviewers so as to make it easier to review software submitted for publication as a "Software Paper."