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Computer Science Machine Learning

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Monday 27 April

Machine Learning · Cross-listed from physics.flu-dyn

Multi-scale Dynamic Wake Modeling and Prediction of Floating Offshore Wind Turbines via Physics-Informed Neural Networks and Fourier Neural Operators

Multi-scale dynamic wake modeling and prediction are essential for the real-time control and optimization of floating offshore wind turbines (FOWTs). In this study, wakes of FOWTs under coupled surge and pitch motions across a range of Strouhal numbers (St), which can induce wake meandering, are modeled via two novel deep-learning frameworks: physics-informed neural networks (PINNs) and Fourier neural operators (FNOs). The high-fidelity dataset is obtained from large-eddy simulations with the actuator line model (LES-AL). The results demonstrate that the dominant large-scale dynamic structures, such as meandering, can be well modeled by both frameworks; however, FNOs exhibit significant advantages over the PINN model in terms of efficiency (8-fold computational speedup and 40-fold faster convergence), long-term predictive capability, and multi-scale coherent structural fidelity. Furthermore, the wakes predicted by the PINN model exhibit a smoothing effect that limits the resolution of high-frequency coherent structures and underestimates turbulent fluctuations in both the wake center and half-width. Spectral analysis reveals that FNOs resolve the primary meandering frequency (where Stp denotes the frequency induced by the coupled surge and pitch motions), its corresponding higher-order harmonics (2Stp, 3Stp), and the energy cascade. In contrast, the energy cascade in the PINN predictions dissipates more rapidly in the high-frequency regime (St > 1.0). Additionally, the pre-multiplied power spectral density indicates that the energy contained in meandering and the corresponding harmonic frequencies modeled by PINNs is relatively low compared to that in CFD and FNOs. These findings suggest that FNOs are promising for the high-fidelity, real-time modeling of FOWT wakes.
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Machine Learning

Robust and Clinically Reliable EEG Biomarkers: A Cross Population Framework for Generalizable Parkinson's Disease Detection

Developing robust and clinically reliable EEG biomarkers requires evaluation frameworks that explicitly address cross population generalization in multi site settings such as Parkinsons disease (PD) detection. Models trained under i.i.d. assumptions often capture population specific artifacts rather than disease relevant neural structure, leading to poor generalization across clinical cohorts. EEG further amplifies this challenge due to low signal to noise ratio and heterogeneous acquisition conditions. We propose a population aware evaluation framework to assess the robustness and clinical reliability of EEG biomarkers under distribution shift. Using an n gram expansion strategy, we enumerate all cross population train test configurations across five independent cohorts, resulting in 75 directional evaluations. A nested cross validation design with integrated channel selection ensures prospective biomarker identification without population leakage. Results show that cross population transfer is asymmetric and that both accuracy and biomarker stability improve with increasing training population diversity, achieving up to 94.1% accuracy on held out cohorts. A theoretical analysis based on mixture risk optimization and hypothesis space contraction explains these trends, showing that multi population training promotes population robust representations. This work establishes a principled framework for learning robust, generalizable, and clinically reliable EEG biomarkers for multi site biomedical applications.
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All authors Nicholas R. Rasmussen, Longwei Wang, Rodrigue Rizk, Md Rezwanul Akter Pallab, Samuel Stuwart, Martina Mancini, Arun Singh, KC Santosh

Machine Learning · Cross-listed from stat.ME

Nearly Optimal Subdata Selection

When, in terms of the number of data points, the size of a dataset exceeds available computing resources, or when labeling is expensive, an attractive solution consists of selecting only some of the data points (subdata) for further consideration. A central question for selecting subdata of size $n$ from $N$ available data points is which $n$ points to select. While an answer to this question depends on the objective, one approach for a parametric model and a focus on parameter estimation is to select subdata that retains maximal information. Identifying such subdata is a classical NP-hard problem due to its inherent discreteness. Based on optimal approximate design theory, we develop a new methodology for information-based subdata selection, resulting in subdata that approaches the optimal solution. To achieve this, we develop a novel algorithm that applies to a general model, accommodates arbitrary choices of $N$ and $n$, and supports multiple optimality criteria, and we prove its convergence. Moreover, the new methodology facilitates an assessment of the efficiency of subdata selected by any method by obtaining tight lower and upper bounds for the efficiency. We show that the subdata obtained through the new methodology is highly efficient and outperforms all existing methods.
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All authors Min Yang, Wei Zheng, John Stufken, Ming-Chung Chang, Ting Tian, Xueqin Wang

Machine Learning

Crystal structure prediction using graph neural combinatorial optimization

Crystalline materials are widely used in technological applications, yet their discovery remains a significant challenge. As their properties are driven by structure, crystal structure prediction (CSP) methods play a central role in computational approaches aiming to accelerate this process. Previously, CSP has been approached from a combinatorial optimization perspective, with the core challenge of allocating atoms on a fine grid of predefined discrete positions within a unit cell while minimizing their interaction energy. Exact mathematical optimization methods provide guaranteed solutions, but they become computationally expensive for large-scale instances, where the atomic configuration space grows rapidly, particularly in the absence of additional symmetry constraints. In this work, we introduce a neural combinatorial optimization approach to the atom allocation challenge and, subsequently, CSP, based on graph neural networks (GNNs), which can effectively sample from the distribution of feasible structures in an unsupervised manner. We leverage expander graphs to construct computational graphs over discrete positions that capture both short- and long-range interactions between atoms, and employ the Gumbel-Sinkhorn approach to enforce the desired stoichiometry of the generated structures. We demonstrate that our method outperforms classical heuristic approaches and is competitive with a commercial optimization solver across a range of chemical compositions. This enables the use of ever-expanding GPU infrastructure to tackle the inherent combinatorial challenges of CSP, paving the way for scaling beyond current capabilities.
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All authors Stavros Gerolymatos, J. Kyle Brubaker, Martin J. A. Schuetz, Vladimir V. Gusev

Sunday 26 April

Machine Learning · Cross-listed from cs.CY

Drishti AI-Event Guardian: An Intelligent Real-Time Crowd Monitoring and Emergency Response System for Mass Gathering Events

Mass gathering events are associated with critical safety incidents caused by insufficient crowd monitoring and inadequate emergency response coordination. Traditional surveillance systems lack intelligent analytics, resulting in delayed threat identification, poor resource deployment, and weak support for vulnerable individuals during dense public assemblies. This paper presents Drishti AI-Event Guardian, an intelligent crowd management framework using deep learning for public safety enhancement. The architecture combines multimodal data from CCTV networks and UAV platforms, processed by models on Google Vertex AI infrastructure. Core methods include real-time crowd density estimation using YOLOv8, spatiotemporal anomaly detection, and predictive crowd-flow modeling through gradient-boosted regression. Drishti also integrates four modules: (i) facial recognition for missing person identification with crowd-wide notification; (ii) medical emergency reporting with automated dispatch; (iii) a conversational AI chatbot for reports and complaints; and (iv) an intelligent guard reallocation engine that dynamically reassigns personnel in response to crowd density changes. The system is evaluated on two scenarios: the Kumbh Mela gathering and the RCB Victory Parade event, achieving crowd density estimation MAE of 3.2 persons/m2, anomaly detection F1-score of 0.91, facial recognition precision of 0.93, and median alert latency of 111 ms. Predictive congestion modeling provides five-minute forecasts with MAPE of 8.3%, enabling preemptive intervention. The chatbot resolved 89% of incident filings without human operators, while guard reallocation reduced responder deployment latency by 34% versus manual reassignment. Results demonstrate a shift from passive surveillance toward active crowd intelligence and scalable foundation for events from local gatherings to mega festivals.
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Machine Learning

Distributional Reinforcement Learning via the Cramér Distance

This paper explores the application of the Soft Actor-Critic (SAC) algorithm within a Distributional Reinforcement Learning setting and introduces an implementation of such algorithm named Cramér-based Distributional Soft Actor-Critic (C-DSAC). The novel approach employs distributional reinforcement learning to represent state-action values, and minimizes the squared Cramér distance for learning the distribution. Empirical results across various robotic benchmarks indicate that our algorithm surpasses the performance of baseline SAC and contemporary distributional methods, with the performance advantage becoming increasingly pronounced in high-complexity environments. To explain the efficiency of the new approach, we conduct an analysis showing that its superior performance is partly due to confidence-driven Q-value updates: High-variance target distributions (low confidence in target) lead to more conservative model updates, thereby attenuating the impact of overestimated values. This work deepens the understanding of distributional reinforcement learning, offering insights into the algorithmic mechanisms governing convergence and value estimation.
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Machine Learning

Path-Based Gradient Boosting for Graph-Level Prediction

We propose PathBoost, a gradient tree boosting method for graph-level classification and regression that learns discriminative path-based features directly from the input graph structure. Building on a previous work, which was tailored to a specific chemistry application, PathBoost introduces three key extensions: (i) adaptation to binary classification through gradient boosting with a logistic loss, (ii) incorporation of multiple node and edge attributes into the path feature space via a prefix-based decomposition, and (iii) automatic anchor node selection based on categorical attribute diversity, eliminating the need for the user to specify the starting point of the considered path features. We compared PathBoost to graph neural networks and graph kernel approaches on several benchmark datasets, obtaining better results in half of them, and comparable results in the rest. PathBoost shows better performances on graphs with larger average node counts. Overall, the results demonstrate that path-based boosting methods can be competitive with more complex black-box approaches.
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Machine Learning · Cross-listed from cs.NE

MAEO: Multiobjective Animorphic Ensemble Optimization for Scalable Large-scale Engineering Applications

Multiobjective optimization remains challenging for many scientific and engineering problems due to the need to balance convergence, diversity, and computational efficiency across high-dimensional objective landscapes. This work presents the Multiobjective Animorphic Ensemble Optimization (MAEO) framework, a parallelizable ensemble strategy that unifies state-of-the-art evolutionary algorithms within an island-based architecture, overcoming the limitations of relying on a single optimizer, as implied by the No Free Lunch theorem. MAEO uses a parameter-free hypervolume indicator for island performance assessment and a strict Pareto-rank-based individual scoring formulation that incorporates crowding distance and nadir-point proximity to ensure consistent selection pressure within each front. The framework is initiated using four algorithms (NSGA-III, CTAEA, AGEMOEA2, SPEA2) and evaluated through extensive benchmarking on 12 DTLZ/ZDT functions under 36 dimensionality settings using Wilcoxon signed-rank tests with both hypervolume and inverse generational distance metrics. Results show that MAEO achieves balanced convergence-diversity performance, outperforming or matching some of the leading multiobjective optimization algorithms across different benchmark problems. To demonstrate practical applicability, MAEO is applied to the equilibrium-cycle optimization of a small modular nuclear reactor. Eight discrete design variables (and three objectives (levelized cost of electricity, peak soluble boron concentration, fuel cycle length) are optimized under two safety constraints. The algorithm carried out roughly 40000 evaluations using computer simulations. MAEO identifies core designs that lower both the levelized cost of electricity and the peak boron concentration, while preserving fuel cycle length and meeting all safety constraints.
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All authors Omer F. Erdem, Dean Price, Paul Seurin, Majdi I. Radaideh

Machine Learning · Cross-listed from q-bio.OT

A multi-stage soft computing framework for complex disease modelling and decision support: A liver cirrhosis case study

Liver cirrhosis is a major global health problem causing millions of deaths annually, and timely detection with aggressive treatment can significantly improve patients' quality of life. Modelling complex diseases from biomedical data is computationally challenging due to high dimensionality, strong feature correlations, noise, and limited labelled samples. Conventional Machine Learning (ML) pipelines often struggle with robustness, interpretability, and generalisation under such conditions. In this study, we propose an ML-driven multi-stage decision framework for complex disease modelling and therapeutic exploration. The framework integrates single-cell transcriptomic profiling, high-dimensional network-based feature stabilisation, multi-model learning, deep representation construction, and post-hoc decision support. Specifically, single-cell sequencing data were analysed to identify key cellular subpopulations, followed by high-dimensional weighted gene co-expression network analysis (hdWGCNA) to stabilise gene modules under sparsity and noise. To enhance non-linear feature interaction modelling, tabular molecular features were restructured into two-dimensional disease maps and analysed using a CNN. Finally, molecular docking was incorporated as a decision-support module to evaluate candidate therapeutic compounds. Using liver cirrhosis as a representative case, the framework identified a disease-associated endothelial subpopulation and extracted seven robust signature genes (HSPB1, GADD45A, CLDN5, ATP1B3, C1QBP, ENPP2, and PARL). The CNN-based representation learning module outperformed conventional pipelines in classification. The framework is disease-agnostic and readily extends to other omics-driven biomedical applications involving uncertainty, heterogeneity, and limited samples.
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All authors Xueyuan Huang, Yuheng Wang, Yuanzhi He, Siqi Gou, Lu Bai, Wenqian Wu, Peifeng Liu, Aijia Wang, Tianhui Fan, Ze Zhou, Jiayu Xu

Machine Learning

Gromov-Wasserstein Methods for Multi-View Relational Embedding and Clustering

Learning low-dimensional representations from multi-view relational data is challenging when underlying geometries differ across views. We propose Bary-GWMDS, a Gromov-Wasserstein-based method that operates directly on distance matrices to learn a consensus embedding preserving shared relational structure. By leveraging intrinsic distances, the approach naturally handles nonlinear distortions across views. We also introduce Mean-GWMDS-C, a clustering-oriented formulation that averages distance matrices and learns reduced-support representations via a consensus Gromov-Wasserstein transport. Experiments on synthetic and real-world datasets show that the proposed framework yields stable and geometrically meaningful embeddings.
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Machine Learning

Machine Learning and Deep Learning Models for Short Term Electricity Price Forecasting in Australia's National Electricity Market

Short term electricity price forecast is essential in competitive power markets, yet electricity price series exhibit high volatility, irregularity, and non-stationarity. This phenomenon is pronounced in the South Australian region of the National Electricity Market, where high renewable penetration drives price volatility and frequent negative price intervals, while structural changes such as the transition to five-minute settlement further complicate forecast. To address these challenges, this study develops a unified benchmark framework. Under identical data preprocessing, feature engineering with lag features, rolling statistics, cyclic temporal encodings, and so on, and an 85% to 15% chronological train test split, six algorithms are systematically compared, including AWMLSTM, CatBoost, GBRT, LSTM, LightGBM, and SVR. The results show that for price prediction, tree-based models, especially GBRT with an R squared value of 0.88, generally outperform LSTM and SVR. However, all models achieve a mean absolute percentage error above 90%, and more than 65% of GBRT predictions have relative errors above 10%, which highlights the inherent difficulty of price forecast. For demand prediction, all models perform substantially better than in price prediction. AWMLSTM and GBRT achieve an R2 value of 0.96 with mean absolute percentage error below 32%, and GBRT has 74.37% of samples within 5% error, while LSTM and SVR perform less accurately in both tasks. Future improvements should focus on hybrid models such as tree plus transformers, data augmentation for extreme events, and error correction to better capture price spikes.
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All authors Wei Lu, Jay Wang, Dingli Duan, Ding Mao, Caiyi Song, John Huang

Machine Learning · Cross-listed from q-bio.NC

Integrative neurocybernetic modeling in the era of large-scale neuroscience

Large-scale neuroscience is generating rich datasets across animals, brain areas, and behavioral contexts, yet our modeling efforts remain fragmented across isolated experiments. We argue that understanding behavior requires integrative neurocybernetic models: understandable dynamical models that capture the closed-loop coupling of brain, body, and environment, treat the brain as a controller pursuing latent objectives, represent structured variation across scales, and scale to heterogeneous datasets. Such models shift the goal from predicting neural recordings in isolation to inferring the organizing principles that govern neural and behavioral dynamics. We outline a practical route toward this goal by combining nonlinear state-space models and meta-dynamical extensions with scalable inference, knowledge distillation, and mixed open- and closed-loop training. By pooling complementary constraints from recordings, behavior, perturbations, and anatomy, integrative neurocybernetic models can provide statistical amplification, few-shot generalization, and mechanistic insight into shared dynamical structure, individual variation, and the control objectives that govern behavior. This agenda offers a model-centric path from fragmented data to a mechanistic science of how brains produce behavior.
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All authors Il Memming Park, Gonzalo G. de Polavieja, Ayesha Vermani, Juan Álvaro Gallego, Kathleen Esfahany, Shreya Saxena, Guillaume Hennequin, Michael Orger, Auke Ijspeert, Matthew Dowling, Daniel McNamee, Srinivas C. Turaga, Zachary Mainen, Alfonso Renart, Joseph J. Paton

Machine Learning · Cross-listed from cs.CV

Mammographic Lesion Segmentation with Lightweight Models: A Comparative Study

Breast cancer is a leading cause of cancer-related mortality among women worldwide, with mammography as the primary screening tool. While deep learning models have shown strong performance in lesion segmentation, most rely on computationally intensive architectures that limit their use in resource-constrained environments. This study evaluates the performance and efficiency of lightweight models for mammographic lesion segmentation. Architectures including MobileNetV2, EfficientNet Lite, FPN, and Fast-SCNN were compared against a U-Net baseline using the INbreast dataset with 5-fold cross-validation. Performance was assessed using Dice score, Intersection over Union (IoU), and Recall, alongside model complexity. MobileNetV2 with Squeeze-and-Excitation (SCSE) achieved the best performance, with a Dice score of 0.5766 while using approximately 75% fewer parameters than U-Net. Cross-dataset evaluation on the DMID dataset showed reduced accuracy due to domain shift but preserved recall. These results demonstrate that lightweight architectures offer a practical balance between performance and efficiency for deployable CAD systems.
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Machine Learning

Geometry Preserving Loss Functions Promote Improved Adaptation of Blackbox Generative Model

Adaptation of blackbox generative models has been widely studied recently through the exploration of several methods including generator fine-tuning, latent space searches, leveraging singular value decomposition, and so on. However, adapting large-scale generative AI tools to specific use cases continues to be challenging, as many of these industry-grade models are not made widely available. The traditional approach of fine-tuning certain layers of a generative network is not feasible due to the expense of storing and fine-tuning generative models, as well as the restricted access to weights and gradients. Recognizing these challenges, we propose a novel end-to-end pipeline aimed at domain adaptation by leveraging geometry-preserving loss functions in conjunction to pre-trained generative adversarial networks (GANs). Our method rethinks the problem of adaptation by re-contextualizing the role of GAN inversion in obtaining accurate latent space representations. Extending the ability of existing state-of-the-art inverters, we preserve pair-wise distances between tangent spaces to successfully train a latent generative model to produce samples from the target distribution. We evaluate our proposed pipeline on StyleGANs with real distribution shifts and demonstrate that the introduction of the geometry preserving loss function lends to improved adaptation of generative models compared to other traditional loss functions.
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All authors Sinjini Mitra, Constantine Kyriakakis, Shenyuan Liang, Anuj Srivastava, Pavan Turaga

Machine Learning · Cross-listed from cs.AI

ZenBrain: A Neuroscience-Inspired 7-Layer Memory Architecture for Autonomous AI Systems

ZenBrain is a seven-layer, neuroscience-derived architecture for agent memory in LLM agents. An open library holds the seven layers, a MemoryCoordinator and nine foundational algorithms; six Predictive Memory Architecture components run in a private production system. In the open library at version 0.5.1, decay acts only on working memory and nothing is replayed. Ablating one component at a time exposes an effect we call cooperative masking. The ablation runs in a simulation harness that switches fifteen components as stand-ins at simulated values, not as production code. Under moderate load, fourteen of the fifteen ablations look costless. Raising decay, the horizon, the corpus and the queries, with no change to the components, moves ten of the fifteen in the same direction on all ten seeds - nine losses (Delta-Q down to -93.7%) and one gain. With ten seeds this is the one p-value the normal approximation of the Wilcoxon test can reach (5.06e-3), and it does not pass the Bonferroni-corrected level for fifteen contrasts (3.33e-3). On LongMemEval_S (500 questions), the evaluated ZenBrain arm - a Python port of a scoring class from our test harness, not the seven-layer system - answers 47.7% of the questions correctly under a binary judge (95% interval [43.3, 52.1]). With the compared systems' adapters repaired, Letta reaches 48.4% and Mem0 47.2%. ZenBrain reaches 91.3% of a full-context baseline's accuracy with 1/109.7 of its input tokens in the answer step; building the memory is not counted. Of nine head-to-head comparisons of the retrieved context (3 competitors x 3 LLM judges), three hold at Bonferroni-corrected significance, all against A-Mem, and the remaining six show no significant difference. On LoCoMo, the routing results of version 8 came from placeholder embeddings; with text-embedding-3-small, the flat variant (F1 0.059) lies above the full system (0.058).
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2604.23878 · 26 Apr · 70 pages, 27 tables, 4 figures. v4 is version 9, a correction release after a post-publication audit; Appendix R lists the corrections. Correction notice: 10.5281/zenodo.22831086. Changelog: 10.5281/zenodo.23832288. Code: https://github.com/zensation-ai/zenbrain. Earlier versions: Zenodo concept DOI 10.5281/zenodo.19353663, TDCommons dpubs_series/10021, earlier filings 9683, 9720, 9732

Machine Learning

Cardiac Stability Theory: An Axiomatically Grounded Framework for Continuous Cardiac Health Monitoring via Smartphone Photoplethysmography

We present Cardiac Stability Theory (CST), an axiomatically grounded framework formally defining cardiovascular health as a stability margin around a cardiac dynamical attractor. From four axioms we derive the Cardiac Stability Index (CSI), a composite scalar in [0,1] integrating the largest Lyapunov exponent, recurrence determinism, and signal entropy via time-delay embedding. The ECG-based model (CSISurrogateV2, CNN-Transformer) achieves $R^2=0.8788$, MAE$=0.0234$ on PTB-XL (21,799 recordings). We extend CSI to smartphone PPG via Complementary Domain Transfer (CDT): CSISurrogateV2 generates pseudo-labels for the BUT PPG dataset (48 recordings, 12 subjects), training TinyCSINet (122,849 parameters), achieving MAE$=0.0557$, $\rho=0.660$ on the held-out test set ($n=1065$ windows) at ${<}30$ ms mobile latency. CDT is validated on BIDMC, Welltory, and RWS-PPG. Paired validation on 5,035 BIDMC windows yields $r=0.454$ ($\rho=0.485$, $p<10^{-295}$), confirming correlated cardiac stability across modalities. CSI is negatively correlated with age (slope $= -0.000225$ CSI/year, PTB-XL), discriminates atrial fibrillation from normal sinus rhythm (AUROC$=0.89$), and is robust under Perturbation Invariance Training (max AUC drop 1.65%). We derive HeartSpan, a longitudinal stability metric relative to population age norms, enabling continuous non-invasive cardiac monitoring from commodity smartphones for longevity tracking and cardiac risk stratification.
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Machine Learning · Cross-listed from physics.flu-dyn

Deep Learning of Solver-Aware Turbulence Closures from Nudged LES Dynamics

The differentiable physics paradigm may be leveraged as an a-posteriori approach for discovering turbulence closure models by embedding a neural network parameterization directly inside the solver and optimizing it given potentially sparse target data. This addresses a key limitation of a-priori learning where direct numerical simulation (DNS) data is used to approximate the subgrid stress with the assumption of a low-pass filter. Closures trained in this a-priori manner frequently lead to unstable deployments due to the mismatch between the assumed filter and the effect of numerical discretizations and coarse-graining. In comparison, while typically stable during deployment, a-posteriori learning incurs high computational costs due to the need to backpropagate through a large eddy simulation (LES) solver. Furthermore, a-posteriori methods are challenging to apply broadly since they require significant modification of existing solvers. Finally, both approaches are limited when generalization is desired across different numerical schemes with their implicit filtering characteristics. In this work, we present a deep-learning approach for turbulence closure modeling built on the continuous data assimilation framework. Our approach enables the a-priori training of closures using sparsely observed DNS data without modifying or differentiating through the LES solver, while preserving stability during deployment for the recovery of invariant statistics. We focus on the model's ability to adapt to different discretizations by explicitly conditioning it on the numerical scheme. We use two- and three-dimensional canonical cases to test our framework and show that the learned correction systematically tracks the discretization error of the coarse solver.
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Machine Learning

Learning Interpretable PDE Representations for Generative Reconstructions with Structured Sparsity

Scientific measurements are often bottlenecked by suboptimal conditions, whether that be noise, incomplete spatial coverage, or limited resolution, rendering accurate field reconstruction a difficult task. We introduce LatentPDE, a latent diffusion framework designed to simultaneously resolve sparse-observation reconstruction and super-resolution. While existing physics-guided diffusion models typically rely on soft loss penalties or uninterpretable representations, our approach enforces physical compliance by constructing an inherently interpretable latent space. Specifically, we parameterize the latent variables directly as the coefficients and source terms of an assumed governing PDE. In doing so, LatentPDE is able to reliably reconstruct dynamics across highly disparate and structured data gaps. Empirical results on diverse configurations demonstrate that our model achieves high-fidelity recovery at any desired resolution while also tracking the underlying predictive uncertainty.
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Machine Learning

Inverting Foundation Models of Brain Function with Simulation-Based Inference

Foundation models of brain activity promise a new frontier for in silico neuroscience by emulating neural responses to complex stimuli across tasks and modalities. A natural next step is to ask whether these models can also be used in reverse. Can we recover a stimulus or its properties from synthetic brain activity? We study this question in a proof-of-concept setting using TRIBEv2. We pair the brain emulator with large language models (LLMs) that generate news headlines from linguistic parameters such as valence, arousal, and dominance. We then use simulation-based inference to learn a probabilistic mapping from brain maps to latent stimulus parameters. Our results show that these parameters can be recovered from predicted brain maps, demonstrating that the emulator's synthetic neural encodings preserve information about the controlled stimulus dimensions. They also show that LLMs can serve as controllable stimulus generators for simulated experiments. Together, these findings provide a step toward decoding and inverse design with foundation brain models.
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Machine Learning

Graph Memory Transformer (GMT)

We investigate whether an explicit learned memory graph can replace the Feed-Forward Network (FFN) sublayer in a decoder-only transformer while preserving the surrounding autoregressive architecture. In the proposed graph Memory Transformer (GMT), a memory cell routes token representations over a learned bank of centroids connected by a learned directed transition matrix, while causal self-attention remains unchanged. In the base v7 instantiation, each of 16 transformer blocks contains 128 centroids and a 128 x 128 edge matrix. Each cell uses gravitational source routing and token-conditioned target selection to return a gated displacement from the estimated source memory state toward the target memory state, rather than a retrieved value. The resulting decoder-only language model has 82.2M trainable parameters and no dense FFN sublayers; the evaluated dense GPT-style baseline has 103.0M. It trains stably and exposes centroid usage, transition structure, and source-to-target movement for direct inspection in the forward computation. It trails the larger baseline in validation loss and perplexity (3.5995/36.58 vs. 3.2903/26.85), while showing close zero-shot benchmark behavior under the evaluated setting. These results support the viability and structural interpretability of replacing dense within-token transformation with graph-mediated memory navigation, without claiming state-of-the-art performance. Broader scaling, optimized kernels, and more extensive benchmark evaluation remain for future work.
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Machine Learning

Scalable Production Scheduling: Linear Complexity via Unified Homogeneous Graphs

Efficiently solving the Job Shop Scheduling Problem in real-world industrial applications requires policies that are both computationally lean and topologically robust. While Reinforcement Learning has shown potential in automating dispatching rules, existing models often struggle with a scalability bottleneck caused by quadratic graph complexity or the architectural overhead of heterogeneous layers. We introduce a unified graph framework that employs feature-based homogenization to project distinct node roles into a shared latent space. This allows a standard homogeneous Graph Isomorphism Network to capture complex resource contention with linear complexity, ensuring low-latency inference for large-scale industrial applications. Our empirical results demonstrate that our framework achieves state-of-the-art performance while exhibiting consistent zero-shot generalization. We identify the job-to-machine ratio as the primary driver of policy effectiveness, rather than absolute problem size. Based on this, we propose a hypothesis of structural saturation, demonstrating that policies trained on critically congested instances ($\mathcal{J} \approx \mathcal{M}$) learn scale-invariant resolution strategies. Agents trained at this saturation point internalize invariant conflict-resolution logic, allowing them to treat massive rectangular instances as a sequential concatenation of saturated sub-problems. This approach eliminates the need for expensive scale-specific retraining and prevents overfitting to statistical shortcuts, providing a robust and efficient pathway for deploying RL solutions in dynamic production environments.
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Machine Learning

JigsawRL: Assembling RL Pipelines for Efficient LLM Post-Training

We present JigsawRL, a cost-efficient framework that explores Pipeline Multiplexing as a new dimension of RL parallelism. JigsawRL decomposes each pipeline into a Sub-Stage Graph that exposes the intra-stage and inter-worker imbalance hidden by stage-level systems. On this abstraction, JigsawRL resolves multiplexing interference through dynamic resource allocation, eliminates fragmented utilization by migrating long-tail rollouts across workers, and formulates their coordination as a graph scheduling problem solved with a look-ahead heuristic. On 4-64 H100/A100 GPUs across different agentic RL pipelines and models, JigsawRL achieves up to 1.85x throughput over Verl on synchronous RL, 1.54x over StreamRL and AReaL on asynchronous RL, and supports heterogeneous pipelines with moderate latency trade-off.
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All authors Zhengding Hu, Hehua Ouyang, Chang Chen, Zaifeng Pan, Yue Guan, Zhongkai Yu, Zhen Wang, Steven Swanson, Yufei Ding

Machine Learning · Cross-listed from cs.CL

One Size Fits None: Heuristic Collapse in LLM Investment Advice

Large language models are increasingly deployed as advisors in high-stakes domains – answering medical questions, interpreting legal documents, recommending financial products – where good advice requires integrating a user's full context rather than responding to salient surface features. We investigate whether frontier LLMs actually do this, or whether they instead exhibit heuristic collapse: a systematic reduction of complex, multi-factor decisions to a small number of dominant inputs. We study the phenomenon in investment advice, where legal standards explicitly require individualized reasoning over a client's full circumstances. Applying interpretable surrogate models to LLM outputs, we find systematic heuristic collapse: investment allocation decisions are largely determined by self-reported risk tolerance, while other relevant factors contribute minimally. We further find that web search partially attenuates heuristic collapse but does not resolve it. These findings suggest that heuristic collapse is not resolved by web search augmentation or model scale alone, and that deploying LLMs as advisors requires auditing input sensitivity, not just output quality.
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Machine Learning · Cross-listed from cond-mat.mtrl-sci

Accelerating Quantum Materials Characterization: Hybrid Active Learning for Autonomous Spin Wave Spectroscopy

Autonomous neutron spectroscopy must solve three distinct tasks: detection (where is the signal?), inference (which Hamiltonian governs it?), and refinement (what are the parameters?). No single controller solves all three equally well. We present TAS-AI, a hybrid agnostic-to-physics-informed framework for autonomous triple-axis spin-wave spectroscopy that separates these tasks explicitly. In blind reconstruction benchmarks, model-agnostic methods such as random sampling, coarse grids, and Gaussian-process mappers reach a global error threshold more reliably and with fewer measurements than physics-informed planning, supporting the claim that discovery and inference are distinct tasks requiring distinct controllers. Once signal structure is localized, the physics-informed stage performs in-loop Hamiltonian discrimination and parameter refinement: in a controlled square-lattice test between nearest-neighbor-only and J1-J2 Hamiltonians, TAS-AI reaches a decisive AIC-derived evidence ratio (>100) in fewer than 10 measurements, while motion-aware scheduling cuts wall-clock time by 32% at a fixed measurement budget. We also identify a failure mode of posterior-weighted design, algorithmic myopia, in which the planner over-refines the current leading model while under-sampling low-intensity falsification probes. A constrained falsification channel sharply reduces time spent committed to the wrong model and accelerates correct model selection without modifying the Bayesian inference engine. In controlled two-model ablations, both a deterministic top-two max-disagreement rule and an LLM-based audit committee achieve this gain under identical constraints. We demonstrate the full workflow in silico using a high-fidelity digital twin and provide an open-source Python implementation.
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Machine Learning · Cross-listed from cs.CR

SeqShield: A Behavioral Analysis Approach to Uncover Rootkits

Rootkits are among the most elusive types of malware, capable of bypassing traditional static analysis methods due to their metamorphic behavior. Signature-based detection techniques struggle against these threats, necessitating a shift toward dynamic analysis approaches. We propose SeqShield, a behavior-based rootkit detection approach designed specifically for the Windows OS, leveraging API call sequences for dynamic behavior analysis. Instead of relying on static signatures, SeqShield examines the execution patterns of API calls, which inherently reflect malicious intent. Analyzing API sequences, we can effectively identify rootkit-like behavior. We also employed a metamorphic code engine to generate 10X mutated variants of rootkits, demonstrating their obfuscation strategies. SeqShield applies n-gram analysis to extract bigram and trigram features from these API call sequences, enabling effective detection of rootkit-like activity. Among the models tested, Random Forest achieves the highest accuracy of 97.27% (bigram) and 96.17% (trigram). To optimize performance and decrease the dimension, we apply feature importance ranking using the Gini Impurity Index, iteratively selecting the most significant features. The optimized lower-dimensional feature matrix significantly enhances detection efficiency without sacrificing accuracy. Using the optimized feature set, our approach achieves 96.72% accuracy for bigrams and 97.81% accuracy for trigrams.
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All authors Paras Ghodeshwar, Sandeep K Shukla, Anand Handa, Nitesh Kumar

Machine Learning

Symmetric Equilibrium Propagation for Thermodynamic Diffusion Training

The reverse process in score-based diffusion models is formally equivalent to overdamped Langevin dynamics in a time-dependent energy landscape. In our prior work we showed that a bilinearly-coupled analog substrate can physically realize this dynamics at a projected three-to-four orders of magnitude energy advantage over digital inference by replacing dense skip connections with low-rank inter-module couplings. Whether the training loop can be closed on the same substrate – without routing gradients through an external digital accelerator – has remained open. We resolve this affirmatively: Equilibrium Propagation applied directly to the bilinear energy yields an unbiased estimator of the denoising score-matching gradient in the zero-nudge limit. For finite nudging we derive a sharp bias bound controlled solely by substrate stiffness, local curvature, and the norm of the loss-gradient signal, with a bilinear-specific corollary showing that one dominant bias term vanishes identically for coupling-parameter updates. Symmetric nudging further upgrades the leading bias from $ \mathcal{O}(\beta) $ to $ \mathcal{O}(\beta^2) $ at negligible extra cost. Under realistic finite-relaxation budgets this upgrade is essential, as one-sided EqProp produces anti-correlated gradients while symmetric EqProp yields well-aligned updates. Bias-variance analysis determines the optimal operating point, and end-to-end physical-unit accounting projects a $ 10^3$-$10^4\times $ energy advantage per training step over a matched GPU baseline. Symmetric bilinear EqProp is the first local, readout-only training rule that preserves the low-rank coupling enabling scalable thermodynamic diffusion models.
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Machine Learning

Reparameterization through Coverings and Topological Weight Priors

We generalise the reparameterization trick (RT) applied in variational autoencoders (VAEs) letting these have latent spaces of non-trivial topology - i.e. that of base manifolds covered with other ones, on which some technique for RT is available. That is possible since covering maps are measurable - moreover, this allows to establish an inequality on KL-divergence between pushforward (PF) densities on the base latent manifold, bounding it with KL-divergence between pullbacks on the cover, in some cases making the KL-term of VAE's ELBO analytically tractable, despite the topological non-triviality of the supporting latent manifold. Our development follows a route close but somewhat alternative to reparameterization on Lie groups, the latest proposal for which is to reparameterize PFs of normal densities from the Lie algebra - "through" the exponential map, seen by us as a particular case of what we propose to call reparameterization via covering (RVC). We demonstrate the working of our approach by constructing a VAE with the latent space of Klein bottle (not a Lie group) topology, which we call KleinVAE, successfully learning an appropriate artificial dataset. We discuss potential applicability of such topology-informed generative models as weight priors in Bayesian learning, particularly for convolutional vision models, where said manifold was peculiarly shown to have some relevance.
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Machine Learning

Causal Representation Learning from General Environments under Nonparametric Mixing

Causal representation learning aims to recover the latent causal variables and their causal relations, typically represented by directed acyclic graphs (DAGs), from low-level observations such as image pixels. A prevailing line of research exploits multiple environments, which assume how data distributions change, including single-node interventions, coupled interventions, or hard interventions, or parametric constraints on the mixing function or the latent causal model, such as linearity. Despite the novelty and elegance of the results, they are often violated in real problems. Accordingly, we formalize a set of desiderata for causal representation learning that applies to a broader class of environments, referred to as general environments. Interestingly, we show that one can fully recover the latent DAG and identify the latent variables up to minor indeterminacies under a nonparametric mixing function and nonlinear latent causal models, such as additive (Gaussian) noise models or heteroscedastic noise models, by properly leveraging sufficient change conditions on the causal mechanisms up to third-order derivatives. These represent, to our knowledge, the first results to fully recover the latent DAG from general environments under nonparametric mixing. Notably, our results match or improve upon many existing works, but require less restrictive assumptions about changing environments.
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All authors Ignavier Ng, Shaoan Xie, Xinshuai Dong, Peter Spirtes, Kun Zhang

Machine Learning

ELSA: Exact Linear-Scan Attention for Fast and Memory-Light Vision Transformers

Existing attention accelerators often trade exact softmax semantics, depend on fused Tensor Core kernels, or incur sequential depth that limits FP32 throughput on long sequences. We present ELSA, an algorithmic reformulation of online softmax attention that (i)~preserves exact softmax semantics in real arithmetic with a provable $\mathcal{O}(u\log n)$ FP32 relative error bound; (ii)~casts the online softmax update as a prefix scan over an associative monoid $(m,S,W)$, yielding $O(n)$ extra memory and $O(\log n)$ parallel depth; and (iii)~is Tensor-Core independent, implemented in Triton and CUDA C++, and deployable as a drop-in replacement requiring no retraining or weight modification. Unlike FlashAttention-2/3, which rely on HMMA/GMMA Tensor Core instructions and provide no compatible FP32 path, ELSA operates identically on A100s and resource-constrained edge devices such as Jetson TX2 – making it the only hardware-agnostic exact-attention kernel that reduces parallel depth to $O(\log n)$ at full precision. On A100 FP32 benchmarks (1K–16K tokens), ELSA delivers $1.3$–$3.5\times$ speedup over memory-efficient SDPA and $1.97$–$2.27\times$ on BERT; on Jetson TX2, ELSA achieves $1.5$–$1.6\times$ over Math (64–900 tokens), with $17.8$–$20.2\%$ throughput gains under LLaMA-13B offloading at $\ge$32K. In FP16, ELSA approaches hardware-fused baselines at long sequences while retaining full FP32 capability, offering a unified kernel for high-precision inference across platforms. Our code and implementation are available at https://github.com/ming053l/ELSA.
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All authors Chih-Chung Hsu, Xin-Di Ma, Wo-Ting Liao, Chia-Ming Lee

Machine Learning

A General Representation-Based Approach to Multi-Source Domain Adaptation

A central problem in unsupervised domain adaptation is determining what to transfer from labeled source domains to an unlabeled target domain. To handle high-dimensional observations (e.g., images), a line of approaches use deep learning to learn latent representations of the observations, which facilitate knowledge transfer in the latent space. However, existing approaches often rely on restrictive assumptions to establish identifiability of the joint distribution in the target domain, such as independent latent variables or invariant label distributions, limiting their real-world applicability. In this work, we propose a general domain adaptation framework that learns compact latent representations to capture distribution shifts relative to the prediction task and address the fundamental question of what representations should be learned and transferred. Notably, we first demonstrate that learning representations based on all the predictive information, i.e., the label's Markov blanket in terms of the learned representations, is often underspecified in general settings. Instead, we show that, interestingly, general domain adaptation can be achieved by partitioning the representations of Markov blanket into those of the label's parents, children, and spouses. Moreover, its identifiability guarantee can be established. Building on these theoretical insights, we develop a practical, nonparametric approach for domain adaptation in a general setting, which can handle different types of distribution shifts.
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All authors Ignavier Ng, Yan Li, Zijian Li, Yujia Zheng, Guangyi Chen, Kun Zhang