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Computer Science Computational Engineering

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Monday 24 August

Computational Engineering · Cross-listed from cs.LG

Learning to Detect Symbolic Failure: Machine Learning and the Limits of Black-Scholes

We treat options pricing as a representation problem: can machine learning detect systematic deviations from Black-Scholes using 2.6M real option contracts? We compare three regimes: learned abstract embeddings (Kernel PCA), preserved domain structure (tree-based ensembles), and neural network validation. Tree-based methods outperform kernel dimensionality reduction by 21.5 percentage points (93.8% vs 72.3%), and domain-expert features (Greeks, moneyness) outperform engineered features. NN-based and BS-based deviation labels agree 99.9974% of the time, suggesting deviations reflect market structure rather than model artifact. We conclude that in domains with expert-designed symbolic features, preserving structure beats learning abstractions. We make no claim of exploitable mispricings.
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Computational Engineering

A co-rotational formulation for arbitrarily shaped planar beams under large displacements and rotations

A planar co-rotational beam formulation is proposed for the large displacement and large rotation analysis of beams with arbitrary initial geometries. A local frame is attached to each differential beam segment and follows its rigid body translation and rotation, enabling a consistent kinematic description suitable for higher-order basis functions. An auxiliary straight reference configuration is introduced so that both the arbitrary initial configuration and the current deformed configuration can be described relative to a common reference, enabling arbitrary initial geometries to be treated within the co-rotational framework. While the framework is general and applicable to a wide range of higher-order basis functions, Non-Uniform Rational B-Splines (NURBS) basis functions are adopted in this study to exploit their superior geometric representation and smoothness. The performance of the proposed formulation is evaluated through five numerical examples, including static, post-buckling, dynamic, and coupled static-dynamic cases. The results demonstrate excellent convergence, accurate prediction of large-deformation responses, effective mitigation of locking without additional treatment, and robust performance for beams with non-uniform cross-sections and spatially varying curvature.
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Computational Engineering · Cross-listed from eess.SY

Fair Dynamic Operating Envelopes using Distributed Multi-Period Optimal Power Flow and Jain Index for Active Distribution Networks

Dynamic operating envelopes (DOEs) are increasingly used to publish time-varying export limits that keep distribution networks within operational limits. Purely technical DOE allocation, however, can systematically privilege electrically favorable prosumers, while embedding fairness directly into a single-period optimal power flow (OPF) objective mixes network feasibility, equity and efficiency in a way that obscures the cost of fairness. This paper proposes a two-stage, multi-period framework that addresses both of these. Initially, a technical distributed OPF computes network-feasible export envelopes. The subsequent stage then applies a dynamic aggregate export budget and redistributes capacity through cumulative proportional fairness, limiting the additional curtailment by an admissible efficiency budget. The resulting fair DOEs are treated as first-stage decisions, while battery storage provides scenario-dependent recourse under demand and renewable uncertainty. The operational problem is solved by a calibrated regional alternating direction method of multipliers (ADMM) on a lossless LinDistFlow model and independently validated using AC power flow. On the IEEE 33-bus feeder over a 24-hour horizon, the technical benchmark yields 2.1097 MWh of renewable curtailment, whereas the fairness-constrained allocation increases curtailment to 5.7216 MWh but caps the maximum cumulative curtailment ratio at 11.20% and raises Jain fairness indices close to unity, with AC voltage deviations below 0.01 p.u. and no voltage or thermal violations under the adopted 0.90-1.05 p.u. limits. Results show that considering both storage (which alleviates curtailment impact) and multi-period fairness (which increases curtailment) is an interesting approach for modern DOE design, which in turn requires a multi-period, co-designed approach.
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Computational Engineering

A variational framework for bond-based peridynamics with spatially varying horizons and its asynchronous time integration

Bond-based peridynamics provides a non-local framework for modelling fracture without requiring spatial derivatives of the displacement field. However, when spatially varying horizons are used together with non-uniform discretisations, the classical single-horizon bond-based peridynamics formulation leads to asymmetric interactions between material points. These asymmetric interactions violate balance laws and can introduce non-physical artefacts such as ghost forces and spurious wave reflections. In this work, we develop a variational formulation for bond-based peridynamics with spatially varying horizons. Starting from the Lagrange-d'Alembert principle, we derive the governing equations of motion and show that the dual-horizon peridynamics formulation emerges naturally from the variation of the internal energy. Building on this variational structure, we construct asynchronous variational integrators that allow different time step sizes in different regions of the domain. This is particularly useful for dynamic fracture simulations with local refinement, where small time steps are required only near regions of high resolution or expected crack growth. Numerical examples involving wave propagation, a pre-cracked plate under tension, and the Kalthoff-Winkler impact experiment demonstrate that the proposed framework removes spurious reflections caused by non-uniform horizons, preserves physically consistent fracture patterns, and achieves results comparable to uniformly refined simulations. At the same time, the asynchronous variational integrator reduces the number of internal force evaluations compared to the standard velocity-Verlet method. The proposed approach therefore provides a consistent variational foundation and an efficient time-integration strategy for bond-based peridynamic simulations with spatially varying horizons.
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All authors Prateek Prateek, Giuseppe Capobianco, Kai Partmann, Kerstin Weinberg, Michael Ortiz, Sigrid Leyendecker

Computational Engineering

Frontiers in FinTech: Multimodal Foundation Models for Financial Reporting and Decision Science

Financial information no longer arrives in a single format. Research reports come as PDFs, financial statements live in spreadsheets, market trends are captured in images, and policy documents reach analysts as scans, each carrying part of the picture the others cannot supply. Accounting information systems built around single-modality extraction pipelines and rule-based tools therefore struggle to assemble the full picture, slowing financial statement analysis, complicating audit evidence corroboration, and limiting investment decision support. This study presents FinVision, a multimodal large language model that unites vision-language models with domain-specific financial reasoning. Instead of processing documents in isolation, FinVision reads text, tables, and images together, converts them into consistent structured data, and verifies cross-modal agreement, in the same spirit as auditors corroborating evidence from independent sources. The model is trained in two stages, pre-trained on large-scale public financial corpora and fine-tuned on institution-specific investment data, so it can apply established valuation methodologies and audit risk assessment frameworks while outperforming zero-shot and single-stage baselines. A natural-language decision pipeline lets users describe what they need and turns those descriptions into executable workflows, supporting portfolio optimization, real-time risk monitoring, and refinement through multi-turn dialogue. Across 200 listed companies, FinVision reduced valuation error by 19 percent relative to the strongest baseline; a user study with 48 accounting and investment professionals reported a 51 percent reduction in task completion time. These results carry implications for audit automation, financial reporting quality, and more inclusive access to expert-level financial analysis.
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All authors Yulu Huang, Niannian Yu, Yaxin Yang, Yong Huang

Sunday 23 August

Computational Engineering · Cross-listed from cs.LG

Gaussian process learning with flow map refinement for parameter estimation in dynamical systems

Parameter estimation is a central task in data-driven learning of dynamical systems. It aims to recover the underlying physical parameters from observed time-series data, thereby providing interpretable insights into the physical mechanisms governing the system. Gradient/derivative matching methods based on Gaussian process provide an efficient way to perform parameter estimation. Those methods avoid repeated numerical integration and enforce local derivative consistency. However, such local matching may result in global inconsistency with the governing flow map, particularly under scarce and noisy observations. To address this limitation, we propose a framework based on Gaussian process learning with flow map refinement (GPL-FMR), a two-stage parameter estimation framework. The first stage is based on Gaussian process learning algorithm and the posterior obtained from which is transferred as an informative prior to the second stage based on flow-map refinement. The second stage further improves the parameter estimation via optimisation based on global dynamical constraints. We demonstrate and analyse its performance on multiple numerical examples, including the Van der Pol oscillator, the Lotka-Volterra model, and the Lorenz-63 system. The results show that the proposed framework consistently improves parameter estimation accuracy, particularly under scarce and noisy observations.
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Saturday 22 August

Computational Engineering · Cross-listed from cs.CL

SSE-Bio: A Structured Self-Evolving Agent with Agentic Retrieval Policy for Multi-Hop Biomedical Reasoning

Biomedical multi-hop question answering (QA) requires models to connect evidence across intermediate entities such as diseases, drugs, proteins, and phenotypes. Existing agents typically rely on static retrieval workflows or coarse-grained prompt rewriting, which can lead to instruction drift when reasoning procedures need to be updated. We propose SSE-Bio, a structured self-evolving agent with an agentic retrieval policy for multi-hop biomedical reasoning. Instead of globally rewriting agent instructions, SSE-Bio maintains a structured state, selectively retrieves knowledge triplets and prior templates through a trainable proxy policy, and improves its reasoning memory through fine-grained template editing. To optimise retrieval decisions, we introduce a proxy-training strategy based on group relative policy optimization, where the proxy is improved through decision-contrastive groups over alternative retrieval choices. Experiments on three biomedical multi-hop QA benchmarks show that SSE-Bio consistently outperforms existing baselines, achieving an improvement of 6.56 absolute points over the strongest self-evolving baseline on BioHopR.
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All authors Zhaohan Meng, Zaiqiao Meng, Siwei Liu, Hao Xu, Ke Yuan, Iadh Ounis

Computational Engineering

Catellect-VL-2B: A Vision-Language Model for Edge-Based Feline Behavior Understanding

The task of Feline Behavior Understanding requires models that can identify subtle visual cues, keep behavior interpretations auditable, and support low-latency, privacy-sensitive deployment. Directly prompting general Vision-Language Models (VLMs) is poorly suited to this setting: instead of first reporting visible evidence such as ear position and tail posture, they may jump directly to labels such as relaxed, afraid, or in pain. This makes the output difficult to verify and poorly aligned with edge-based use, where compact JSON outputs are preferable to long free-form explanations. We present Catellect-VL-2B, an edge-based VLM for Feline Behavior Understanding that generates JSON-formatted Structured Output for feline behavior. Catellect-VL-2B is post-trained from Qwen3-VL-2B on SoulGardBench, our 40K-sample image-behavior annotation dataset with approximately 38K stage-specific training instances and a 2K held-out test set. The multi-phase Post-Training recipe combines natural-language behavior warmup, Field-Aware Weighted (FAW) supervised fine-tuning, and compact behavior serialization. Experimental results show that SoulGard-VL-2B equipped with compact output serialization achieves 80.62 percent behavior-field macro accuracy and delivers a 2.51-fold speedup over its full-JSON baseline of identical parameter size when deployed on the RK3576 edge chip, making it suitable for edge deployment. We further build a 3K-entry feline behavior knowledge base that maps structured behavior fields to emotion and intent concepts for evidence-grounded interpretation. Together, these results show that SoulGard-VL-2B can make animal-centered VLMs more accurate, auditable, and deployable.
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All authors YuHang Wu, HaoXian Liu, JunYi Wang, Jia Tao

Computational Engineering · Cross-listed from cs.AI

Decision-Support and Modeling with Large Language Models for Geothermal Well Arrays

Geothermal well arrays, which organize multiple geothermal wells into carefully planned geometric configurations, provide opportunities to enhance energy production capacity and increase fault tolerance. The development and adoption of these emerging geothermal technologies could be accelerated through the recent advances in large language models (LLMs) and high-level high-performance languages. A challenge in LLM-based applications is the reliability of the generated outputs, as they can be prone to subjective biases and hallucinations. This study assesses the potential of cutting-edge LLMs - such as ChatGPT, Gemini, Claude, Grok, and domain-specific models like AskGDR - as expert assistants that can synthesize insightful interpretations of complex geothermal data, as well as improve feature capabilities of geothermal models and numerical software. We developed a novel approach, leveraging Google's recently introduced AI assistant, NotebookLM, to accelerate the generation of unpublished quantitative geothermal benchmarks. The rapid generation of these evaluation instruments is essential for assessing the swiftly evolving capabilities of emerging language model technologies. In particular, we use these benchmarks and LLM-based interviews to analyze opportunities and limitations of two promising technologies: geothermal well arrays and closed-loop coaxial wells. Furthermore, we present a case study illustrating how LLMs can facilitate auto-parallelization of geothermal numerical models. Our analysis emphasizes their application in digital twins and underscores the importance of high-level, high-performance code generation. This line of research could play a transformative role in the geothermal sector by enabling the next-generation of decision-support applications, integrating data analysis, informed recommendations, and more dynamic numerical modeling workflows.
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All authors Edwin Ouko, Emmanuel Lujan, Alan Edelman, Robert Metcalfe

Computational Engineering

GenomeHarness: Harnessing Al Agents for Reliable Adaptation of Genome Language Models

Pretrained genome language models provide reusable representations for DNA sequence analysis, but turning them into reliable downstream predictors remains non-trivial. Their practical performance depends strongly on fine-tuning recipes, and default recipes reported in prior studies may be suboptimal for new tasks or model backbones, making weak downstream results difficult to interpret. These requirements place a substantial operational burden on many intended users, whose expertise is often centered on biological questions and interpretation rather than machine-learning engineering. Reliable use of genome language models therefore requires more than conventional AutoML-style tuning: it requires a systematic, budget-aware, and auditable procedure that lowers the barrier to downstream adaptation. We present GenomeHarness, an agentic harness for adapting genome language models through controlled search over fine-tuning recipes. GenomeHarness combines an AI agent for proposing and repairing recipe edits, a harness for protocol-constrained execution, resource management, and test isolation, and a Monte Carlo tree search controller for allocating search effort across recipe lineages. We evaluate GenomeHarness on DNABERT2 and NTv2-100M-Multi across the NT Benchmark and Genomic Benchmarks. Final evaluation is performed using three random seeds after recipe freezing. Across 52 model-task settings, GenomeHarness improves mean test MCC in 47 settings, including 24 of 26 DNABERT2 settings and 23 of 26 NTv2-100M-Multi settings. The gains are especially pronounced on Genomic Benchmarks and on tasks where the root recipe is unstable or poorly matched, such as human ocr ensembl task. Search traces further show that GenomeHarness progressively identifies stronger recipes, turning downstream adaptation into a controlled and auditable workflow rather than a manual tuning process.
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All authors Weicai Long, Yusen Hou, Houcheng Su, Junning Feng, Yanlin Zhang

Computational Engineering · Cross-listed from cs.AI

What Does CLIP Learn for Regional Geolocalization? Probing Visual Cues and Scene Configuration After Adaptation

Large collections of street-view imagery provide rich visual information about urban environments, but extracting fine-grained geographic information from such data remains challenging. In particular, fine-grained regional geolocalization is challenging because nearby areas often share coarse geographic cues. We study regional geolocalization within a metropolitan area and ask whether pretrained CLIP features are sufficient for regional discrimination, and what visual information supports performance after adaptation. Using 9,085 street-view images from eight Greater Los Angeles regions, we compare zero-shot CLIP, frozen-encoder readouts, partial encoder updating, Low-Rank Adaptation (LoRA), and full fine-tuning. Frozen readouts remain near the 39.03% zero-shot accuracy, whereas encoder adaptation achieves 75.94-82.10%. Full fine-tuning also reduces the mean distance to the predicted region center from 12.30 km to 3.86 km. We probe these gains through semantic cue removal, appearance reduction using edge maps and blur, and scene-configuration disruption using patch scrambling. Adapted models achieve higher edge and blur accuracy and switch 42.92-45.56% of predictions after scrambling, compared with 10.79-14.60% for frozen methods. However, adaptation does not improve the fraction of performance retained after appearance reduction, while vegetation and sky remain influential. A Caltech101 control further shows that scrambling sensitivity is not unique to geolocalization. Overall, encoder adaptation substantially improves nearby-region discrimination and is associated with greater sensitivity to intact scene configuration, without evidence that coarse structure alone becomes sufficient for prediction. These conclusions concern viewpoint variation near known locations rather than geographically disjoint generalization.
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All authors Changyu Lee, Yeonsoo Park, Abdullah Alfarrarjeh, Seon Ho Kim

Friday 21 August

Computational Engineering · Cross-listed from cs.LG

Read, Write, Relax: Why Neural PDE Surrogates Need Both Global and Local Processing

Recent mesh-based simulation advances have, in no small part, relied on neural surrogates of two distinct families: global models that route information through a small set of latent tokens, and local models that perform message passing across mesh edges. Consistent with both classes is the inability to perform beyond low-dimensional problems and small-scale or oversimplified meshes, the simulation regimes where industrial problems reside. Our work shows this explicitly and presents a unified formulation. In global approaches, latent-token attention acts as a spatial low-pass filter, while local message passing lacks the global reach necessary to propagate information across large mesh spaces. Viewed through the error, the two operators are the halves of a multigrid cycle: one corrects errors at the lower end of the spectrum, the other at the higher end, and neither can do the other's job. We introduce Read-Write-Relax (RWR), which interleaves latent attention with message-passing relaxation under a unified formulation. The interleaved processor lowers error across the entire spectrum, making RWR the most accurate model in nearly every comparison across our industrial and public benchmarks. It is also markedly data-efficient in the scarce-data regimes, accurate on the engineering quantities of interest, and scales full-field predictions to challenging, large-scale problems.
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All authors Anuj Kumar, Heiko Zimmermann, Josiah Bjorgaard, Jacan Chaplais, Nikolaos Bouklas, Matteo Salvador, Alexander Lavin

Computational Engineering · Cross-listed from cs.AI

Data-Driven Dynamic Algorithm Dispatch with Large Language Models

We introduce a large language model (LLM)-driven approach for generating dynamic algorithmic dispatch heuristics in high-performance linear algebra. By combining prompt engineering with LLaMA 3 and a curated performance database, the model learns to synthesize selection heuristics that exploit structural patterns to identify fast algorithmic choices. A case study on LU factorization demonstrates the model's ability to replicate expert-designed strategies. This work, developed as part of the DARPA-MIT SmartSolve project, highlights the promise of LLMs for algorithmic discovery and the development of more adaptive, fast linear algebra software.
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All authors Rushil Shah, Emmanuel Lujan, Rabab Alomairy, Alan Edelman

Computational Engineering

Techno-Economic Analysis of Repurposing Abandoned Oil Wells for Geothermal Energy Extraction Using Physics-Informed Neural Networks

To achieve net-zero targets by 2050, it is critical to diversify renewable energy. Hydropower, wind, and solar energy dominate; geothermal energy remains underutilized. Conventional Enhanced Geothermal Systems (EGS) rely on hydraulic stimulation, which poses risks such as induced seismicity. To address this, Closed-Loop Geothermal Systems (CLGS) circulate working fluids in sealed tubing to avoid direct reservoir contact, making them a potential solution for repurposing idle oil wells without environmental hazards. This study developed a Physics-Informed Neural Network (PINN) to model the CLGS performance. Unlike traditional neural networks, PINN explicitly embeds governing physical equations into their learning processes, such as heat conduction and convection. This integration enabled the model to accurately predict the wellbore temperature and flow characteristics over a 25-year lifespan, even with sparse training data. The simulation results confirmed stable long-term predictions. When coupled with an Organic Rankine Cycle (ORC) model, the system yielded a thermodynamic efficiency of 9.5%. Crucially, several economic indicators (e.g., DPP, NPV, and LCOE) are conducted to evaluate the investment feasibility and economic potential of the proposed CLGS-based power generation system. This proposed framework provides a scalable, physics-consistent tool for evaluating both technical performance and economic returns, offering a robust pathway to accelerate geothermal adoption.
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Computational Engineering

Broadband Stable Calderón-Preconditioned Vector-Potential-Only Integral Equations for PEC Scattering

We propose a stabilized first-kind, Calderón preconditioned, vector-potential-only integral equation, for scattering at perfect electrical conductors. The method yields accurate low-frequency results for both the vector and the scalar potential, where the scalar potential is computed using the Lorenz gauge in the post-processing. Both the near and far fields can be accurately computed at arbitrarily low frequencies. This is achieved in a post-processing step and is independent of machine and quadrature precision. First, the low-frequency scaling of the degrees of freedom, and the near and far fields, are studied. Next, stabilized methods are derived based on the low-frequency scaling. The tangential trace of the curl of the vector-potential is stabilized leveraging quasi-Helmholtz projectors, while the normal trace of the vector-potential is stabilized with a projector based on the static scalar potential. Numerical experiments are presented showing that the stabilized method shows accurate results even for very low frequencies.
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Computational Engineering

An Imaging-Informed Reaction-Diffusion Model of Infarct Growth

Predicting final ischemic infarct volumes from acute imaging is a cornerstone of personalized stroke management, yet current strategies remain polarized between uninterpretable machine learning architectures and overly detailed electrophysiological models that are intractable in clinical imaging settings. We bridge this clinical gap by introducing the first imaging-driven framework that parameterizes a Fisher-KPP reaction-diffusion partial differential equation (PDE) directly from clinical acute MRI. The continuous state variable $u(\mathbf{x},t)\in[0,1]$ models tissue damage, capturing the forward expansion of ionic stress through the extracellular space alongside a localized metabolic commitment to cell death gated within the baseline perfusion deficit ($T_{\max}>6$\,s). Evaluating this paradigm on a subset of the ISLES 2017 dataset ($N=29$) via an oracle framework reveals that incorporating biophysical propagation constraints yields a mean Dice score of $0.46 \pm 0.24$, compared to standard rCBF thresholding ($0.25 \pm 0.21$). Extensive ablations demonstrate that modeling spatially heterogeneous diffusion fields derived from clinical perfusion maps accurately captures penumbral expansion, while providing full physiological interpretability. This proof-of-concept establishes that first-principles physics could capture complex ischemic progression directly on clinical scan grids, shifting the paradigm from purely data-driven models toward patient-specific biophysical forecasting.
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All authors Muhammad Hussnain Abbas, Michal Balcerak, Asif Ahmad, Bjoern Menze, Ezequiel de la Rosa

Computational Engineering · Cross-listed from math.NA

Point Cloud Quality for Meshfree Methods

Mesh quality is very well studied and widely used to quantify a good mesh. In contrast, a systematic study of quality of meshfree point clouds is lacking. This gap makes it difficult to substantiate the common claim that generating a good-quality point cloud is easier than generating a good mesh. Various definitions of point cloud quality have been proposed, some of which have theoretical significance for proving convergence and error bounds, while others are used in computational studies. In this work, we compare and contrast existing point cloud quality metrics and introduce a few new ones. We conduct extensive numerical tests with a meshfree collocation method across a wide range of scenarios, including both elliptic and hyperbolic equations, 2D and 3D domains, and variations in parameters of the numerical method. Based on these tests, we assess which quality metrics best correlate with numerical error. Our findings reveal six metrics that consistently serve as reliable indicators of point cloud quality, while also demonstrating that several widely used metrics are poor predictors of accuracy.
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All authors Mohsen Abdolahzadeh, Oleg Davydov, Isabel Michel, Pratik Suchde

Computational Engineering · Cross-listed from cs.AI

Auditable by Construction: An Ontology-Driven Framework for Trustworthy LLM Analytics in Enterprise Finance

Enterprise adoption of large language models in finance is constrained less by fluency than by trust: in Financial Planning and Analysis (FP&A) and other regulated workflows, an answer is usable only if it is traceable to authoritative sources and auditable after the fact. This paper argues that retrieval-augmented generation for enterprise finance should be evaluated on auditability alongside accuracy, and presents the Knowledge-Driven Analytics Framework (KDAF), which builds ontology-driven knowledge systems through six iterative stages and retrieves evidence via Context-Aware Relevance Propagation (CARP), so that every retrieved fact carries its relationship type, confidence, and source lineage. An evaluation on FinanceBench (145 questions) compares KDAF against zero-context inference, BM25, concept-weighted lexical retrieval, and ungrounded graph traversal. First, retrieval is necessary: zero-context inference reaches 4.1% correctness against 10-12% for retrieval-augmented conditions. Second, on answer correctness the retrieval conditions are statistically indistinguishable (KDAF vs BM25: -0.007, 95% CI [-0.021, 0.000]), so accuracy alone does not justify structured retrieval here – a negative result we report explicitly. Third, on auditability the ordering reverses: KDAF attains the highest citation traceability F1 (0.515), exceeding ungrounded traversal by +0.027 (CI [0.006, 0.050]) and BM25 by +0.052 (CI [0.024, 0.083]), intervals excluding zero. Graph-structured retrieval also admits no evidence from outside the question subject entity (0 of 426 items, against 16.8% and 20.2% for lexical baselines), and every selected item resolves to a complete provenance chain. We argue that auditability, not accuracy, is the axis on which ontology-grounded retrieval earns its cost.
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Thursday 20 August

Computational Engineering · Cross-listed from cs.PL

Portability of Fortran's 'do concurrent' on GPUs II

There continues to be growing interest in using standard language constructs for parallel and accelerated HPC computing, avoiding the need for (sometimes vendor-specific) external APIs. For Fortran applications, language features such as 'do concurrent' loops open the door for compilers to implement multi-threaded, GPU-accelerated, and even distributed multi-node code with only the standard language. Here, we explore the current status of using 'do concurrent' for GPU-accelerated Fortran applications across three major GPU vendors (NVIDIA, AMD, and Intel). Using a production application, we test their current capabilities, showing where the standard language alone can be used, and where augmenting the code with a directive-based API (e.g., OpenMP) is still desirable or required. Multi-GPU tests are performed with GPU-aware MPI libraries. We find that the three GPU vendors can now GPU-accelerate pure Fortran (zero directives), but that manual data movement directives can help with performance and compatibility. The results show that there is rapid advancement towards making GPU-accelerated scientific HPC code performance portable using the Fortran standard language.
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All authors Ronald M. Caplan, Miko M. Stulajter, Jon A. Linker, Jeff Larkin, Nikolaos Tselepidis, Harald Servat, Shiquan Su, Giacomo Capodaglio, Johanna Potyka

Computational Engineering

Modular fabrication and design of thick rigid-foldable origami metamaterials

Origami metamaterials offer significant potential for stiff deployable structures However, fabricating load-bearing cellular structures from thick panels introduces geometric interference at non-manifold junctions. Conventional thick-panel fabrication often disrupt ideal kinematics, thereby compromising smooth motion and scalability. This study proposes a modular fabrication framework that preserves one-degree-of-freedom rigid-folding kinematics in thick and non-manifold origami metamaterials. By decomposing non-manifold junctions into a hierarchy of stacked, modular hinged panels, our approach successfully accommodates synchronized hinge motions using scissor-like linkages. Exploiting this representation, we implement a graph-based topology optimization framework that tailors macroscopic stiffness while preserving folding connectivity. We demonstrate this approach by fabricating optimized prototypes that deploy seamlessly with a one-degree-of-freedom motion. Furthermore, we demonstrate engineering scalability through the large-scale construction of extensive deployable systems assembled from modular panels, which exhibit high load-bearing capacity. These results pave the way for the practical fabrication of structural, large-scale deployable metamaterials.
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All authors Sunao Tomita, Hiroki Kobayashi, Shoko Arita, Masato Tanaka, Atsushi Kawamoto, Tsuyoshi Nomura, Tomohiro Tachi

Computational Engineering · Cross-listed from eess.SY

An end-to-end differentiable transient vapor-compression framework for automated machine sizing and unified optimal control

Accelerating the electrification of thermal energy requires vapor-compression heat pumps capable of dynamic, grid-responsive operation. However, equipment engineering remains fragmented across static rating-point selection, stiff multi-phase transient simulation, and gradient-based optimal control. Here, we present an end-to-end differentiable, finite-volume vapor-compression framework implemented natively in JAX that automates machine sizing directly from stated thermal duties and unifies dynamic simulation with predictive control under a single compiled residual $\dot{y}={f}(t,{y},{u})$. Thermodynamic evaluations bypass runtime root-finding via bilinear $(p,h)$ manifolds pre-flashed from Helmholtz equations of state, enabling analytical forward-mode automatic differentiation. Mass conservation across multi-phase coils is strictly preserved by incorporating both $(\partial\rho/\partial p)_h$ and $(\partial\rho/\partial h)_p$ partial derivatives into the dynamic pressure differential equation. The sizer directly inverts compressor displacement, electronic expansion valve area, and heat-exchanger tube counts via four-point cycle synthesis and $\varepsilon$-NTU matching using the identical polytropic compressor map. Crucially, the compiled physics kernel is shared symmetrically between $L$-stable TR-BDF2 stiff integration and implicit-Euler Model Predictive Control (MPC), eliminating plant-controller surrogate mismatch. Validated against open-access experimental benchmarks without parameter fitting, the framework predicts cooling capacity with $7.37\%$ MAPE across 16 mini-split operational runs and bounds on-period cooling error within $1.19\%$–$1.62\%$ on utility-scale Hardware-in-the-Loop traces. This work provides an open-source, differentiable foundation for automated machine synthesis, dynamic grid orchestration, and gradient-based hardware-control co-design.
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Computational Engineering

Time Series Forecasting based on Solana Digital Asset Dataset

Accurate analysis and forecasting of Solana digital assets require data that captures both token-level behavior and ecosystem-level DEX activity. This paper introduces, to the best of our knowledge, the first Solana digital asset time series dataset designed for forecasting and market-structure analysis. The dataset contains 1,584 tokens observed at daily resolution from March 24, 2024 to March 16, 2025, with 27 variables combining token transactions, prices, liquidity-pool balances, trader activity, Solana DEX volume, DEX trader counts, newly created pairs, and SOL price indicators. Rather than treating the dataset only as input for model comparison, we use it to characterize the DEX-driven token market during a period of rapid ecosystem growth. The analysis identifies synchronized market-wide activity peaks in mid-November 2024 and mid-January 2025 across DEX volume, token trading volume, active wallets, buyers, sellers, new traders, liquidity-pool balances, and SOL price. The January 2025 peak coincides with the 'Trump' token event and is accompanied by a visible transition from liquidity accumulation to withdrawals, suggesting that individual token dynamics are strongly coupled to broader Solana market sentiment and DEX activity. Forecasting experiments are then used as an empirical validation of the dataset's signal content. In three-day-ahead market-capitalization prediction, PatchTST achieves the best overall rank, fine-tuned Chronos follows closely, and statistical baselines remain competitive for trend-dominated tokens. Feature-importance analysis further shows that SOL price, SOL moving averages, total DEX volume, DEX trader counts, and newly created pairs are among the most informative covariates. The main contribution is therefore a curated Solana forecasting dataset and a data-driven analysis of the ecosystem-level factors that shape token volatility.
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All authors Yufeng Xiao, Minxing Wang, Pavel Braslavski, Dmitry I. Ignatov

Wednesday 19 August

Computational Engineering · Cross-listed from q-bio.PE

From objective discovery to prediction of global ocean eco-provinces: A pathway for trustworthy learning

Marine ecosystems are increasingly impacted by climate change, necessitating tools to identify and predict spatial habitat information. To build such tools, ecological marine provinces, "eco-provinces", ecologically meaningful regions in the global ocean can be used. We use unsupervised machine learning (ML) to identify eco-provinces with corresponding uncertainty measures based on output of a global simulation of phytoplankton functional types. Our work aims to create a proof of concept to predict eco-provinces based on satellite ocean color data. To do so, we develop a hierarchy of explainable dense ensemble networks to infer how well the eco-provinces can be detected from modeled ocean color fields. Key results include that the delineated eco-provinces are both ecologically meaningful and can be inferred with high skill. However, no straightforward relationship was found where adding more input data to the network consistently improves inference skill, and there is an intricate tradeoff between inputs and prediction fidelity. Our work is a case for optimism and a cautionary tale of needing uncertainty quantification and careful validation of prediction fidelity.
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Computational Engineering · Cross-listed from q-fin.CP

Deep-MKV-TS: Path-Dependent McKean–Vlasov Control for Financial Time Series Generation

We introduce Deep-MKV-TS, a path-dependent McKean-Vlasov framework for financial scenario generation. The stochastic dynamics are chosen by matching selected path and volatility features of generated scenarios to those observed in the data. Starting from an interpretable reference model, Deep-MKV-TS preserves the reference drift and adjusts its volatility, while a regularization penalty limits unnecessary departures from the calibrated dynamics. We solve the resulting control problem using a neural, sample-based implementation of the stochastic maximum principle. We validate the method against an exactly computable oracle. On Heston and Heston-mixture models, Deep-MKV-TS substantially reduces path-dependent and volatility-related deficiencies of the reference model. In delayed-volatility experiments, the correction remains effective as the forecasting horizon increases, while direct training becomes less reliable. On held-out intraday equity-index futures, the corrected model improves conditional forecasts relative to the reference and reaches a level of performance comparable to flexible generative and historical baselines. The resulting scenarios also support greater exposure than the reference under a fixed drawdown-risk target. These results show that path-dependent McKean-Vlasov control can enrich an interpretable reference model without replacing it.
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All authors Samer El Boustany, Théo Basseras, Samy Mekkaoui, Alexandre Alouadi, Yadh Hafsi, Huyên Pham

Computational Engineering

Data-Driven Time-Varying Control Barrier Functions for Adaptive Safe-Set Learning with Online Decremental Support Vector Machines

Mission-critical intelligent systems often operate under time-varying limitations that reduce control authority and change the admissible safe operating envelope. In such settings, a safety certificate learned under nominal conditions may become invalid as system capability changes. To address this challenge, this paper proposes a degradation-aware, data-driven safety-filtering framework that learns a safe set from data, updates it online, and enforces the resulting learned barrier through a time-varying control barrier function (CBF). A nominal safe envelope is first learned from operational data using a radial basis function (RBF)-kernel support vector machine (SVM), whose decision function serves as the initial CBF candidate. To capture capability-induced safe-set contraction, a continuous-time decremental SVM update law is developed so that selected support-vector coefficients are reduced according to a degradation signal. A homotopy-smoothed SVM-CBF is then introduced to avoid discontinuous changes in the learned barrier during active-set transitions. The resulting time-varying learned barrier is enforced using a quadratic-program-based safety filter under degraded input constraints. Forward invariance of the learned time-varying safe set and recursive feasibility of the safety filter are established. Simulation results on a vertical takeoff and landing (VTOL) model show that the proposed method maintains safety under reduced control authority and avoids abrupt barrier-switching effects during safe-set contraction.
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Computational Engineering

Sweep-based, implicit solutions of the multidimensional BGK equation on unstructured grids

We present a nodal discontinuous Galerkin method for solving the Bhatnagar-Gross-Krook (BGK) kinetic equation on multi-dimensional, unstructured grids. The method uses implicit, sweep-based solvers and a moment-preserving projection of the Maxwellian source to enable high-order accuracy in time while avoiding restrictive time steps imposed by boundary layers and other geometry-induced features. We verify that the method is correct in the continuum limit by comparing to closed-form and high-order solutions of the Sod shock problem on 2 and 3D unstructured grids. Linear L2 stability is demonstrated for a B-stable diagonally implicit Runge-Kutta method of third order. The solver uses a hybrid parallel scheme based on spatial domain decomposition with local sweeps performed on CPU and GPU hardware. Platform-portability is demonstrated through the development of new GPU-friendly, graph-based sweep algorithms that are implemented using the Kokkos performance portability library and achieve greater than 20 times speedup on NVIDIA H100 GPUs compared to 64-core AMD EPYC 9654 CPUs. Finally, we show results on the Frontier supercomputer at the Oak Ridge Leadership Computing Facility for a boundary value problem with 2.77 trillion phase space degrees of freedom that executed on 1536 nodes utilizing 6144 AMD MI250X GPUs.
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All authors Thomas M. Evans, Ryan Glasby, Cory Hauck, Stefan R. Schnake, Kyle J. Schwiebert, Lawton Shoemake, Stuart Slattery

Computational Engineering

Network-Scale Road Disruption from Liquefaction in Cascadia Subduction Zone Earthquakes

This paper presents a mechanics-informed, data-driven framework for modeling liquefaction-induced disruption of roadway networks following a magnitude-9 earthquake on the Cascadia Subduction Zone (CSZ). Liquefaction hazard is predicted using a geospatial liquefaction model trained on more than 37,000 cone penetration tests (CPTs) and conditioned on spatial data describing geomorphology, hydrology, climate, and surficial geology. Ground motions are derived from physics-based ensembles of CSZ rupture scenarios. Segment-level probabilities of closure and service degradation are estimated using empirically derived fragility relationships and propagated through the National Highway System using spatially correlated Monte Carlo simulation. Results indicate strong concentration of impacts in coastal lowlands, estuaries, and river valleys, with pronounced exposure along U.S. Route 101. Focused analysis in Pacific and Grays Harbor Counties, Washington, shows elevated probability of healthcare isolation. Compared with prior statewide assessments based on geologic screening, predicted bridge closures due solely to liquefaction are an order of magnitude lower, reflecting improved representation of subsurface conditions and damage mechanisms. Despite uncertainties, the framework provides a defensible tool for transportation resilience planning and asset prioritization in Cascadia.
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All authors M.D. Sanger, O. Blaze-Smith, B.W. Maurer, L. Wotherspoon, M.O. Eberhard, J.W. Berman

Computational Engineering

U.S. National Liquefaction Hazard Maps and their Implications for Engineering Practice and Policy

This study introduces U.S. national liquefaction hazard maps (NLHMs) developed using a mechanics-informed, geospatial machine learning model which surrogates state-of-practice liquefaction models, exploits a large library of geospatial predictors to infer subsurface conditions, and is anchored to measured conditions with in-situ test data. By convolving this geospatial liquefaction model with the 2023 U.S. national seismic hazard model, liquefaction hazard is mapped across the contiguous U.S. at ~90 m resolution within both conditional (2,475-year design event) and unconditional (return period of ground failure) formulations using high-performance computing for the high-resolution magnitude-disaggregation. The resulting NLHMs provide insights for land-use policy, preliminary site assessment, regional-scale earthquake simulation and response planning, and screening tools for regulatory enforcement, among other applications. Beyond quantifying and visualizing liquefaction hazard, the NLHMs are used herein to examine three questions of engineering practice and policy across a continuous spatial domain: (i) the effect of selecting modal versus mean magnitude in conditional analyses; (ii) the differences between conditional and unconditional hazard formulations; and (iii) the extent to which liquefaction hazard compounds with socioeconomic vulnerability. Results elucidate where and how the choice of magnitude alters computed hazards; that unconditional maps reveal important spatial deviations suppressed by single-scenario maps, which are convenient and widely used in current building codes, but less than completely rational; and that modest but statistically significant socioeconomic gradients in liquefaction exposure exist.
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Computational Engineering · Cross-listed from cs.LG

Training Chemical Plausibility-Aware Large Language Models for Single-Step Retrosynthesis

Single-step retrosynthesis is a central component of computer-aided synthesis planning, yet its intrinsically one-to-many nature is poorly captured by single-answer evaluation and benchmarking protocols. To address this, we introduce Top-K prompting as a robust training and inference paradigm to better capture diverse, plausible reaction predictions. We compile CREED-CCV-2+USPTO-XL, an ultra-large-scale dataset of ~45.6 million verified reactions to train the C3LM (Chemistry Constraint-Consistent Language Model). By integrating fine-tuning with ChemCensor-based and novelty-oriented rewards, our model achieves state-of-the-art performance on the OOD URSA-expert-2026 benchmark. Further analysis of reaction uniqueness shows that LLMs and conventional models explore complementary reaction spaces, motivating ensemble-based retrosynthesis systems. Overall, our results establish Top-K, plausibility-aware training as a practical new direction for robust future LLM-based synthesis planning.
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All authors Bogdan Zagribelnyy, Ivan Ilin, Nikita Bondarev, Maksim Kuznetsov, Mathieu Reymond, Vladimir Aladinskiy, Alex Aliper, Alex Zhavoronkov

Computational Engineering · Cross-listed from cs.LG

Converting Expert Deliberation into Financial Signals Through A Context-Aware NLP Pipeline

We introduce the CDSP (context-conditional deliberation signal pipeline), converting an investment committee's meeting transcripts into structured predictive features. CDSP segments the meeting transcripts into topical chunks, assigns asset-class context labels using a large language model (LLM), maps financial keywords to a pre-determined taxonomy of labels, and constructs complementary features: sentiment polarity and mention frequency. This feature engineering framework is applied to a dataset spanning 48 monthly committee meetings to predict if global equities will perform better or worse than global bonds in the following month. In experiments with engineered features, raw transcript text, sentence embeddings, and combined representations, the prediction accuracy ranges from 62% to 73%, compared to always choosing stocks, which outperforms bonds 60.4% of the time. The best (73% accurate) model combines sentence embeddings with engineered CDSP features, achieving a 0.73 F1 score (although this is not statistically significant compared to always choosing stocks). Sentiment carries a stronger signal than mention frequency for several taxonomy categories. These findings suggest that experts' deliberations may contain forward-looking information that context-aware NLP can extract.
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All authors Vivek Batra, Kristin Chen, Sanjiv Das, Samuel Judge, Harshad Khadilkar, Sukrit Mittal, Amir Nasrollahzadeh, Daniel Ostrov, Jacob Sisk