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Computer Science Machine Learning

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Tuesday 5 May

Machine Learning · Cross-listed from cs.CL

Are LLMs Ready for Conflict Monitoring? Empirical Evidence from West Africa

As LLMs enter conflict monitoring, understanding systematic distortions in their outputs is critical for humanitarian accountability. We evaluate four vanilla open-weight models Gemma 3 4B, Llama 3.2 3B, Mistral 7B, and OLMo 2 7B and two domain-adapted models, AfroConfliBERT and AfroConfliLLAMA, on Nigeria and Cameroon conflict-event classification against ACLED, a gold-standard dataset with multi-stage verification. We find a bifurcated divergence in normative directionality. Open-weight models exhibit statistically significant False Illegitimation bias: Gemma misclassifies to 18.29% of legitimate battles as civilian-targeted violence while making zero False Legitimation errors. By contrast, AfroConfliBERT and AfroConfliLLAMA achieve near-directional neutrality, with Legitimization Bias differences indistinguishable from zero. Yet domain adaptation does not eliminate actor-based selection bias. Both adapted models show statistically significant actor bias comparable to vanilla LLMs; in Nigeria, state actors are legitimized 36.5% more often than non-state actors in identical tactical contexts. Open-weight outputs are also fragile to geography-specific lexical framing: delegitimizing phrases produce flip rates up to 66.7% in Cameroon and 34.2% in Nigeria, while perturbations salient in one context may not matter in another. Error trace profiling shows models mask normative bias through unfaithful rationale confabulations. In contrast, AfroConfliBERT and AfroConfliLLAMA are largely robust, with near-zero flip rates across perturbation categories. Overall, current models are not ready for unsupervised deployment in conflict monitoring. We call for fairness-aware fine-tuning to reduce actor-based selection bias, mandatory adversarial robustness evaluation against lexical manipulation, and context-specific human-in-the-loop oversight calibrated to regional difficulty.
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Machine Learning

A Provably Convergent and Practical Algorithm for Gromov–Wasserstein Optimal Transport

Gromov–Wasserstein optimal transport (GWOT) aligns metric measure spaces by matching their within-domain relational structures, but large-scale GWOT remains challenging because its objective is nonconvex and projection onto the transport polytope is often solved only approximately in practice. This leads to a gap between practical projected-gradient implementations and convergence theory, which typically assumes exact projections. For squared-loss GWOT, we propose an inexact projected-gradient framework with a verifiable feasibility-residual-based inexact condition for the projection subproblem. This condition is directly computable and avoids unknown quantities such as the exact projection point. Under this implementable condition, we prove subsequential convergence to stationary points and, with a mild tolerance-decay condition, convergence of the whole sequence. The resulting method retains the simplicity and sparsity of projected-gradient schemes while providing rigorous convergence guarantees, turning projected-gradient methods into a principled and scalable approach for GWOT with provable reliability.
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Machine Learning · Cross-listed from cs.AI

Actionable Real-Time Modeling of Surgical Team Dynamics via Time-Expanded Interaction Graphs

Surgical team performance arises from complex interactions between technical execution and non-technical skills, including communication and coordination dynamics. However, current surgical AI systems predominantly model visual workflow signals, lacking structured representations of intraoperative team interactions over time. We propose a real-time actionable approach for modeling surgical team dynamics using time-expanded interaction graphs, where team members are modeled as time-indexed nodes and communication exchanges define directed edges. This spatio-temporal expansion enables dynamic interaction modeling, while allowing efficient inference with a static graph neural network. The model predicts procedural efficiency as the deviation from the expected duration and supports real-time deployment. Beyond prediction, we perform a counterfactual analysis to identify minimal changes in communication structure and interpretable behavioral variables associated with improved predicted outcomes. Experiments on recorded surgical procedures show that structured modeling of team interactions improves early identification of prolonged interventions and provides coherent, actionable explanations. This work advances surgical AI toward real-time, team-aware, and actionable decision support in the operating room.
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All authors Vincenzo Marco De Luca, Antonio Longa, Giovanna Varni, Andrea Passerini

Machine Learning

Enabling Real-Time Training of a Wildfire-to-Smoke Map with Multilinear Operators

Wildfires are a major producer of fine particulate matter, impacting human health and the electrical grid. Accurately forecasting smoke impacts over long time scales incorporates fuel treatment strategies, natural fuel succession, and stochastic events like lightning strikes. However, predicting smoke for each fuel distribution with a forward simulation of a coupled fire-atmosphere model is computationally infeasible. Moreover, relatively simple fire models are tractable to run in many long-time scenarios but do not capture smoke transport. We use data-driven multilinear operators to predict a smoke concentration field from knowledge of the time since ignition for two quantities of interest: aerosol optical depth and smoke detection. Our method first computes the principal components of time-since-ignition and smoke concentration fields and then learns a map from powers of the input coefficients to the output coefficients. We apply our learned operator to smoke prediction in the Upper Rio Grande Watershed. After collecting training data, learning the approximation weights on a CPU takes less than 30 seconds, and each forward call takes less than 1 ms. On a proxy for aerosol optical depth, we obtain equal accuracy to Monte Carlo sampling with fewer than half as many coupled model calls. For smoke detection, we obtain an intersection-over-union (IoU) of 0.64 and an area under the receiver operating characteristic curve (AUC) of 0.95 on holdout data. Our method is significantly more accurate than the most similar published smoke classifier, which obtains an IoU and AUC of 0.15 and 0.61, respectively, on a 2015 bushfire in Australia.
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All authors Zachary Morrow, Joseph Crockett, John D. Jakeman, Dan J. Krofcheck

Machine Learning

Model synthesis and identifiability analysis of stiff chemical reaction systems with inVAErt networks

We consider the problem of learning data-driven replicas for stiff systems of ordinary differential equations arising in chemical kinetics that can be evaluated with high computational efficiency. We first focus on training emulators for families of reaction equations under varying reaction rates, using conditional residual networks or long-short term memory architectures. We then apply a recently proposed data-driven framework known as “inVAErt networks” to address the ill-posed inverse problem of inferring reaction rates, integration time, and possibly initial conditions from a target set of species concentrations - a problem that has received relatively little attention in the literature. The proposed approach is demonstrated on chemical systems with reversible and irreversible kinetics, spanning 2 to 20 differential equations, 3 to 20 chemical species, and 3 to 25 reaction rate parameters. Relative root mean squared errors produced by the proposed emulators range from $10^{-5}$ for lower-dimensional systems to $10^{-4}$ and $10^{-3}$ for an air pollution model and a hydrogen-air reaction system, respectively. Manifolds of non-identifiable reaction rates recovered by the proposed approach can be analytically verified for simple systems and are consistent with local identifiability analysis in higher dimensions.
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All authors Sreejata Dey, Guoxiang Grayson Tong, Jonathan F. MacArt, Daniele E. Schiavazzi

Machine Learning

Constrained Extreme Gradient Boosting for Parametric Proper Orthogonal Decomposition Subspace Prediction

High-fidelity simulations such as computational fluid dynamics and finite element analysis are essential for modelling complex engineering systems but remain prohibitively expensive for tasks including parametric studies, optimisation and real-time control. Projection-based reduced-order models (ROMs) alleviate this cost by projecting full-order dynamics onto low-dimensional subspaces. On the other hand, projection-based ROMs can become less robust under parameter variation, and one approach is to adapt the projection basis (that is, the subspace) as the parameters change. We propose constrained extreme gradient boosting (cXGBoost) for predicting the proper orthogonal decomposition (POD) basis at given parameter settings. In particular, given the observed parameter-subspace pairs, we map the subspaces from the Grassmann manifold to a Euclidean space. Then, cXGBoost is trained in this Euclidean space with a constraint that the norm of the predicted vectors is bounded to ensure the injectivity of the mapping between the Euclidean space and the Grassmann manifold. On four parametric problems, a cylinder wake, Kolmogorov flow, the Kuramoto-Sivashinsky equation and a forced beam, cXGBoost has lower mean reconstruction errors than existing approaches, namely the projected Gaussian process and Grassmann interpolation.
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Machine Learning · Cross-listed from cs.GR

JoyAI-Image: Awaking Spatial Intelligence in Unified Multimodal Understanding and Generation

We present JoyAI-Image, a unified multimodal foundation model for visual understanding, text-to-image generation, and instruction-guided image editing. JoyAI-Image couples a spatially enhanced Multimodal Large Language Model (MLLM) with a Multimodal Diffusion Transformer (MMDiT), allowing perception and generation to interact through a shared multimodal interface. Around this architecture, we build a scalable training recipe that combines unified instruction tuning, long-text rendering supervision, spatially grounded data, and both general and spatial editing signals. This design gives the model broad multimodal capability while strengthening geometry-aware reasoning and controllable visual synthesis. Experiments across understanding, generation, long-text rendering, and editing benchmarks show that JoyAI-Image achieves state-of-the-art or highly competitive performance. More importantly, the bidirectional loop between enhanced understanding, controllable spatial editing, and novel-view-assisted reasoning enables the model to move beyond general visual competence toward stronger spatial intelligence. These results suggest a promising path for unified visual models in downstream applications such as vision-language-action systems and world models.
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All authors Lin Song, Wenbo Li, Guoqing Ma, Wei Tang, Bo Wang, Yuan Zhang, Yijun Yang, Yicheng Xiao, Jianhui Liu, Yanbing Zhang, Guohui Zhang, Wenhu Zhang, Hang Xu, Nan Jiang, Xin Han, Haoze Sun, Maoquan Zhang, Haoyang Huang, Nan Duan

Machine Learning

Position: the Stochastic Parrot in the Coal Mine. Model Collapse is a Threat to Low-Resource Communities

Model collapse, the degradation in performance that arises when generative models are trained on the outputs of prior models, is an increasing concern as artificially generated content proliferates. Related critiques of large language models have highlighted their tendency to reproduce frequent patterns in training data, their reliance on vast datasets, and their substantial environmental cost. Together, these factors contribute to data degradation, the reinforcement of cultural biases, and inefficient resource use. In this position paper we aim to combine these views and argue that model collapse threatens current efforts to democratize AI. By reducing training efficiency and skewing data distributions away from the tails of their support, model collapse disproportionately impacts low-resource and marginalized communities. We examine both the environmental and cultural implications of this phenomenon, situate our position within recent position papers on model collapse, and conclude with a call to action. Finally, we outline initial directions for mitigating these effects.
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All authors Devon Jarvis, Richard Klein, Benjamin Rosman, Steven James, Stefano Sarao Mannelli

Machine Learning

Simultaneous CNN Approximation on Manifolds with Applications to Boundary Value Problems

This paper develops convolutional neural network (CNN) methods for simultaneous Sobolev approximation and elliptic boundary value problems on compact Riemannian manifolds. We prove approximation estimates for single- and multichannel CNNs, with rates governed by the intrinsic dimension and the smoothness gap. Motivated by elliptic stability, we propose a physics-informed CNN framework with a spectral boundary loss. The boundary residual is expanded in boundary Laplace–Beltrami eigenmodes and penalized by Sobolev trace weights, matching the natural \(\mathcal H^{2s-1/2}(\partial\mathcal M^d)\) trace norm for \(2s\)-order elliptic problems. This avoids smooth auxiliary constructions for exact boundary enforcement and singular Sobolev–Slobodeckij double integrals, while allowing FFT-based or precomputed spectral implementations. We also derive an error decomposition separating approximation, generalization, and spectral truncation errors, showing that the proposed loss is aligned with localized fast-rate generalization analysis. Numerical experiments on the upper hemisphere and upper half-torus demonstrate improved accuracy, convergence, and stability over standard PINNs, with one to two orders of magnitude gains for high-frequency boundary data.
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Machine Learning · Cross-listed from q-bio.QM

Tree-Conditioned Edit Flows for Ancestral Sequence Reconstruction

Ancestral sequence reconstruction (ASR) aims to infer extinct protein sequences at internal nodes of a phylogenetic tree. Classical ASR methods are typically based on continuous-time Markov substitution models, but they treat sites largely independently and handle insertions and deletions only weakly or not at all. We introduce a tree-conditioned edit-flow model for variable-length ASR. Given two descendant sequences and their branch distances to a shared ancestor, the model reconstructs the ancestor through paired bidirectional edit trajectories constrained to agree on a common ancestral state. On a benchmark of experimentally evolved sequences with only context-independent substitutions, the model does not match the accuracy of the best classical method, yet still achieves reasonable performance despite being trained on natural sequences that include insertions, deletions, and substitutions. On a benchmark of natural homologous sequences with abundant insertions and deletions, the model most accurately localizes inferred evolutionary change.
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Machine Learning · Cross-listed from cs.CR

Membership Inference Attacks for Retrieval Based In-Context Learning for Document Question Answering

We show that remotely hosted applications employing in-context learning when augmented with a retrieval function to select in-context examples can be vulnerable to membership-inference attacks even when the service provider and users are separate parties. We propose two black-box membership inference attacks that exploit query text prefixes to distinguish member from non-member inputs. The first attack uses a reference model to estimate an otherwise unavailable loss metric. The second attack improves upon it by eliminating the reference model and instead computing a membership statistic through a simple but novel weighted-averaging scheme. Our comprehensive empirical evaluations consider a stricter case in which the adversary has a paraphrased version of the text in the queries and show that our attacks can exhibit stronger resilience to paraphrasing and outperform three prior attacks in many cases with small number of prefixes. We also adapt an existing ensemble prompting defense to our setting, demonstrating that it substantially mitigates the privacy leakage caused by our second attack.
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Machine Learning

Learning reveals invisible structure in low-rank RNNs

Learning in neural systems arises from synaptic changes that reshape the representations underlying behavior. While low-rank recurrent neural networks (RNNs) have emerged as a powerful framework for linking connectivity to function, a theoretical understanding of their learning process remains elusive. Here, we extend the low-rank framework from activity to learning by deriving gradient-descent dynamics directly in a reduced overlap space. We formulate a closed-form, low-dimensional system of ODEs that governs learning in this space, exact for linear RNNs and asymptotically exact for nonlinear RNNs in the large-$N$ Gaussian limit. Central to our analysis is a distinction between two classes of overlaps: loss-visible overlaps, which fully determine network activity, output, and loss, and loss-invisible overlaps, which do not affect function but are required to describe learning. We illustrate the consequences of this decomposition through two phenomena. First, we show that learning can serve as a perturbation that exposes differences in connectivity between functionally equivalent networks. Second, we show that loss-invisible overlaps can act as memory variables that encode training history, and characterize the conditions under which this occurs. Finally, we present several testable predictions for biological learning experiments derived from our theory.
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Machine Learning

A Closed-Form Adaptive-Landmark Kernel for Certified Point-Cloud and Graph Classification

We introduce PALACE (Persistence Adaptive-Landmark Analytic Classification Engine), the data-adaptive companion to PLACE, paying a small cross-validation tier on three knobs (budget, radii, bandwidth; $\leq 5$ choices each). A cover-theoretic core (Lebesgue-number criterion on the landmark cover) yields four closed-form guarantees. (i) A structural lower distortion bound $\lambda(\tau;\nu)$ on $\mathcal{D}_n$ under cross-diagram non-interference, with a $(D/L)^2$ budget reduction over the uniform grid when diagrams concentrate. (ii) Equal weights $w_k = K^{-1/2}$ maximizing $\lambda$, and farthest-point-sampling positions $2$-approximating the optimal $k$-center covering radius; both derived from training labels alone, no gradient training. (iii) A kernel-RKHS classification rate $O((k-1)\sqrt{K}/(\gamma\sqrt{m_{\min}}))$ with binary necessity threshold $m = \Omega(\sqrt K/\gamma)$ from a matching Le Cam lower bound, and a closed-form filtration-selection rule. The kernel-Mahalanobis margin $\hat\rho_{\mathrm{Mah}}$ is the strongest closed-form ranker across the chemical-graph pool (mean Spearman $\rho \approx +0.60$); the isotropic surrogate $\hat\gamma/\sqrt{K}$ admits a selection-consistency rate, and $\widehat{\lambda}$ from (i) provides an independent data-level signal (positive on COX2 and PTC). (iv) A per-prediction certificate, in non-asymptotic Pinelis and asymptotic Gaussian forms, with no calibration split. Empirically, PALACE is the strongest closed-form diagram-based method on Orbit5k ($91.3 \pm 1.0\%$, matching Persformer), leads every diagram-based competitor on COX2 and MUTAG, and is competitive on DHFR (within 1 pp of ECP). At $8\times$ domain inflation, adaptive placement maintains $94\%$ while the uniform grid collapses to chance ($25\%$ on 4-class data).
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All authors Sushovan Majhi, Atish Mitra, Žiga Virk, Pramita Bagchi

Machine Learning · Cross-listed from cs.CL

Safety and accuracy diverge across deployment conditions in clinical large language models

Clinical large language models (LLMs) are commonly scaled by increasing model size, context length, retrieval complexity, or inference-time compute, on the assumption that higher accuracy implies safer behavior. In medicine, where a few confident or evidence-contradicting errors can outweigh average performance, this assumption may be incomplete. We introduce Safety-Focused Evaluation of Scaling (SaFE-Scale) and instantiate it on RadSaFE-200, a 200-question text-based radiology multiple-choice benchmark with clinician-defined clean evidence, conflict evidence, and option-level labels for high-risk error, unsafe answer, and evidence contradiction. Thirty-four local LLMs were evaluated across six deployment conditions spanning closed-book, evidence-grounded, standard and agentic retrieval- augmented generation (RAG), and max-context prompting. Clean clinician-written evidence, used as an upper-bound, produced the strongest joint gain, raising mean accuracy from 73.5% to 94.1% and reducing high-risk error from 12.0% to 2.6% and dangerous overconfidence from 8.0% to 1.6%. Standard and agentic RAG, max-context prompting, and inference-time compute improved selected metrics but did not reproduce this safety profile. Clinically, consequential errors concentrated in a small subset of questions, and variance decomposition placed deployment condition above model family on every safety metric. Within this evaluation, clinical LLM safety did not track accuracy scaling but emerged as a deployment-level property.
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All authors Sebastian Wind, Tri-Thien Nguyen, Jeta Sopa, Mahshad Lotfinia, Sebastian Bickelhaup, Michael Uder, Harald Köstler, Gerhard Wellein, Sven Nebelung, Daniel Truhn, Andreas Maier, Soroosh Tayebi Arasteh

Machine Learning · Cross-listed from cs.CV

Large-Scale High-Quality 3D Gaussian Head Reconstruction from Multi-View Captures

We propose HeadsUp, a scalable feed-forward method for reconstructing high-quality 3D Gaussian heads from large-scale multi-camera setups. Our method employs an efficient encoder-decoder architecture that compresses input views into a compact latent representation. This latent representation is then decoded into a set of UV-parameterized 3D Gaussians anchored to a neutral head template. This UV representation decouples the number of 3D Gaussians from the number and resolution of input images, enabling training with many high-resolution input views. We train and evaluate our model on an internal dataset with more than 10,000 subjects, which is an order of magnitude larger than existing multi-view human head datasets. HeadsUp achieves state-of-the-art reconstruction quality and generalizes to novel identities without test-time optimization. We extensively analyze the scaling behavior of our model across identities, views, and model capacity, revealing practical insights for quality-compute trade-offs. Finally, we highlight the strength of our latent space by showcasing two downstream applications: generating novel 3D identities and animating the 3D heads with expression blendshapes.
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All authors Evangelos Ntavelis, Sean Wu, Mohamad Shahbazi, Fabio Maninchedda, Dmitry Kostiaev, Artem Sevastopolsky, Vittorio Megaro, Trevor Phillips, Alejandro Blumentals, Shridhar Ravikumar, Mehak Gupta, Reinhard Knothe, Jeronimo Bayer, Matthias Vestner, Simon Schaefer, Thomas Etterlin, Christian Zimmermann, Alexey Artemov, Mathias Deschler, Peter Kaufmann, Stefan Brugger, Sebastian Martin, Brian Amberg, Tom Runia

Machine Learning · Cross-listed from stat.ML

Conditional Diffusion Sampling

Sampling from unnormalized multimodal distributions with limited density evaluations remains a fundamental challenge in machine learning and natural sciences. Successful approaches construct a bridge between a tractable reference and the target distribution. Parallel Tempering (PT) serves as the gold standard, while recent diffusion-based approaches offer a continuous alternative at the cost of neural training. In this work, we introduce Conditional Diffusion Sampling (CDS), a framework that combines these two paradigms. To this end, we derive Conditional Interpolants, a class of stochastic processes whose transport dynamics are governed by an exact, closed-form stochastic differential equation (SDE), requiring no neural approximation. Although these dynamics require sampling from a non-trivial initialization distribution, we show both theoretically and empirically that the cost of this initialization diminishes for sufficiently short diffusion times. CDS leverages this by a two-stage procedure: (1) PT is used to efficiently sample the initial distribution, and then (2) samples are transported via the transport SDE. This combination couples the robust global exploration of PT with efficient local transport. Experiments suggest that CDS has the potential to achieve a superior trade-off between sample quality and density evaluation cost compared to state-of-the-art samplers.
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All authors Francisco M. Castro-Macías, Pablo Morales-Álvarez, Saifuddin Syed, Daniel Hernández-Lobato, Rafael Molina, José Miguel Hernández-Lobato

Machine Learning · Cross-listed from cs.CV

Enhanced 3D Brain Tumor Segmentation Using Assorted Precision Training

A brain tumor is a medical disorder faced by individuals of all demographics. Medically, it is described as the spread of non-essential cells close to or throughout the brain. Symptoms of this ailment include headaches, seizures, and sensory changes. This research explores two main categories of brain tumors: benign and malignant. Benign spreads steadily, and malignant expresses growth, making it dangerous. Early identification of brain tumors is a crucial factor for the survival of patients. This research provides a state-of-the-art approach to the early identification of tumors within the brain. We implemented the SegResNet architecture, a widely adopted architecture for three-dimensional segmentation, and trained it using the automatic multi-precision method. We incorporated the dice loss function and dice metric for evaluating the model. We got a dice score of 0.84. For the tumor core, we got a dice score of 0.84; for the whole tumor, 0.90; and for the enhanced tumor, we got a score of 0.79.
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All authors Adwaitt Pandya, Ozioma C. Oguine, Harita Bhargava, Shrikant Zade

Machine Learning

Flow Sampling: Learning to Sample from Unnormalized Densities via Denoising Conditional Processes

Sampling from unnormalized densities is analogous to the generative modeling problem, but the target distribution is defined by a known energy function instead of data samples. Because evaluating the energy function is often costly, a primary challenge is to learn an efficient sampler. We introduce Flow Sampling, a framework built on diffusion models and flow matching for the data-free setting. Our training objective is conditioned on a noise sample and regresses onto a denoising diffusion drift constructed from the energy function. In contrast, diffusion models' objective is conditioned on a data sample and regresses onto a noising diffusion drift. We utilize the interpolant process to minimize the number of energy function evaluations during training, resulting in an efficient and scalable method for sampling unnormalized densities. Furthermore, our formulation naturally extends to Riemannian manifolds, enabling diffusion-based sampling in geometries beyond Euclidean space. We derive a closed-form formula for the conditional drift on constant curvature manifolds, including hyperspheres and hyperbolic spaces. We evaluate Flow Sampling on synthetic energy benchmarks, small peptides, large-scale amortized molecular conformer generation, and distributions supported on the sphere, demonstrating strong empirical performance.
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Machine Learning · Cross-listed from cs.CV

Label-Efficient School Detection from Aerial Imagery via Weakly Supervised Pretraining and Fine-Tuning

Accurate school detection is essential for supporting education initiatives, including infrastructure planning and expanding internet connectivity to underserved areas. However, many regions around the world face challenges due to outdated, incomplete, or unavailable official records. Manual mapping efforts, while valuable, are labor-intensive and lack scalability across large geographic areas. To address this, we propose a weakly supervised framework for school detection from aerial imagery that minimizes the need for human annotations while supporting global mapping efforts. Our method is specifically designed for low-data regimes, where manual annotations are extremely scarce. We introduce an automatic labeling pipeline that leverages sparse location points and semantic segmentation to generate infrastructure masks from which we generate bounding boxes. Using these automatically labeled images, we train our detectors on a first training stage to learn a representation of what schools look like, then using a small set of manually labeled images, we fine-tune the previously trained models on this clean dataset. This two stage training pipeline enables large-scale and strong detection in low-data setting of school infrastructure with minimal supervision. Our results demonstrate strong object detection performance, particularly in the low-data regime, where the models achieve promising results using only 50 manually labeled images, significantly reducing the need for costly annotations. This framework supports education and connectivity initiatives worldwide by providing an efficient and extensible approach to mapping schools from space. All models, training code and auto-labeled data will be publicly released to foster future research and real-world impact.
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Machine Learning

Pretrained Model Representations as Acquisition Signals for Active Learning of MLIPs

Training machine learning interatomic potentials (MLIPs) for reactive chemistry is often bottlenecked by the high cost of quantum chemical labels and the scarcity of transition state configurations in candidate pools. Active learning (AL) can mitigate these costs, but its effectiveness hinges on the acquisition rule. We investigate whether the latent space of a pretrained MLIP already contains the information necessary for effective acquisition, eliminating the need for auxiliary uncertainty heads, Bayesian training and fine-tuning, or committee ensembles. We introduce two acquisition signals derived directly from a pretrained MACE potential: a finite-width neural tangent kernel (NTK) and an activation kernel built from hidden latent space features. On reactive-chemistry benchmarks, both kernels consistently outperform fixed-descriptor baselines, committee disagreement, and random acquisition, reducing the data required to reach performance targets by an average of 38% for energy error and 28% for force error. We further show that the pretrained model induces similarity spaces that preserve chemically meaningful structure and provide more reliable residual uncertainty estimates than randomly initialised or fixed-descriptor-based kernels. Our results suggest that pretraining aligns latent-space geometry with model error, yielding a practical and sufficient acquisition signal for reactive MLIP fine-tuning.
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All authors Eszter Varga-Umbrich, Shikha Surana, Paul Duckworth, Jules Tilly, Olivier Peltre, Zachary Weller-Davies

Machine Learning

SATFormer: Learning When to Use Early Value Residuals in Transformers

Recent Transformer architectures expose later layers to representations computed in earlier layers, motivated by the observation that low-level features can become harder to recover as the residual stream is transformed through depth. One such method adds static value residuals: learned mixing coefficients that expose the first-layer value projection V_1 uniformly across tokens and heads. However, we theorize that the usefulness of $V_1$ is unlikely to be constant across tokens, heads, and contexts, and therefore treat early-representation reuse as a retrieval problem. Here, we introduce Selective Access Transformer (SATFormer), which preserves the first-layer value pathway while controlling access with a context-dependent gate. Across models from 130M to 1.3B parameters, SATFormer improves validation loss over the static value-residual and Transformer baselines at every evaluated scale, and improves average zero-shot accuracy over both at all four scales. Its strongest gains appear on retrieval-intensive benchmarks, where it improves over static value residuals by approximately 1.5 average points, while maintaining near baseline throughput and memory. Mechanistic analyses suggest sparse, depth-dependent, head-specific, and category-sensitive access patterns, supporting the interpretation that SATFormer learns selective reuse of early representations rather than uniform residual copying. Our code is available at https://github.com/skyegunasekaran/satformer.
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All authors Skye Gunasekaran, Téa Wright, Rui-Jie Zhu, Jason Eshraghian

Machine Learning

Integrating Feature Correlation in Differential Privacy with Applications in DP-ERM

Standard differential privacy imposes uniform privacy constraints across all features, overlooking the inherent distinction between sensitive and insensitive features in practice. In this paper, we introduce a relaxed definition of differential privacy that accounts for such heterogeneity, allowing certain features to be treated as insensitive even when correlated with sensitive ones. We propose a correlation-aware framework, $\textsf{CorrDP}$, which relaxes privacy for insensitive features while accounting for their correlations with sensitive features, with the correlations quantified using total variation distance. We design algorithms for differentially private empirical risk minimization (DP-ERM) under the $\textsf{CorrDP}$ framework, incorporating distance-dependent noise into gradients for improved theoretical utility guarantees. When the correlation distance is unknown, we estimate it from the dataset and show that it achieves a comparable privacy-utility guarantee. We perform experiments on synthetic and real-world datasets and show that $\textsf{CorrDP}$-based DP-ERM algorithms consistently outperform the standard DP framework in the presence of insensitive features.
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Machine Learning

TabSurv: Adapting Modern Tabular Neural Networks to Survival Analysis

Survival analysis on tabular data is a well-studied problem. However, existing deep learning methods are often highly task-specific, which can limit the transfer of new approaches from other domains and introduce constraints that may affect performance. We propose TabSurv, an approach that adapts modern tabular architectures to survival analysis using either the Weibull distribution or non-parametric survival prediction. TabSurv optimizes SurvHL, a novel histogram loss function supporting censored data. In addition to a baseline feed-forward network, we implement deep ensembles of MLPs for survival analysis within TabSurv. In contrast to prior work, the ensemble components are trained in parallel, optimizing survival distribution parameters before averaging, which promotes diversity across ensemble component predictions. We perform a comprehensive empirical evaluation of different proposed architectures on 10 diverse real-world survival datasets. Our results show that TabSurv consistently outperforms on average established classical and deep learning baselines, such as RSF, DeepSurv, DeepHit, SurvTRACE. Notably, deep ensembles with Weibull parametrization instead of non-parametric models achieve the highest average rank by C-index. Overall, our study clarifies how modern tabular neural networks can be adapted and trained to tackle survival analysis problems, offering a strong and reliable approach. The TabSurv implementation is publicly available.
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Machine Learning · Cross-listed from cs.SD

PHALAR: Phasors for Learned Musical Audio Representations

Stem retrieval, the task of matching missing stems to a given audio submix, is a key challenge currently limited by models that discard temporal information. We introduce PHALAR, a contrastive framework achieving a relative accuracy increase of up to $\approx 70\%$ over the state-of-the-art while requiring $<50\%$ of the parameters and a 7$\times$ training speedup. By utilizing a Learned Spectral Pooling layer and a complex-valued head, PHALAR enforces pitch-equivariant and phase-equivariant biases. PHALAR establishes new retrieval state-of-the-art across MoisesDB, Slakh, and ChocoChorales, correlating significantly higher with human coherence judgment than semantic baselines. Finally, zero-shot beat tracking and linear chord probing confirm that PHALAR captures robust musical structures beyond the retrieval task.
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All authors Davide Marincione, Michele Mancusi, Giorgio Strano, Luca Cerovaz, Donato Crisostomi, Roberto Ribuoli, Emanuele Rodolà

Machine Learning

Optimal Posterior Sampling for Policy Identification in Tabular Markov Decision Processes

We study the $(\varepsilon, \delta)$-PAC policy identification problem in finite-horizon episodic Markov Decision Processes. Existing approaches provide finite-time guarantees for approximate settings ($\varepsilon>0$) but suffer from high computational cost, rendering them hard to implement, and also suffer from suboptimal dependence on $\log(1/\delta)$. We propose a randomized and computationally efficient algorithm for best policy identification that combines posterior sampling with an online learning algorithm to guide exploration in the MDP. Our method achieves asymptotic optimality in sample complexity, also in terms of posterior contraction rate, and runs in $O(S^2AH)$ per episode, matching standard model-based approaches. Unlike prior algorithms such as MOCA and PEDEL, our guarantees remain meaningful in the asymptotic regime and avoid sub-optimal polynomial dependence on $\log(1/\delta)$. Our results provide both theoretical insights and practical tools for efficient policy identification in tabular MDPs.
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Machine Learning · Cross-listed from math.CA

Exact ReLU realization of tensor-product refinement iterates

We study scalar dyadic refinement operators on R^2 of the form (Vf)(x,y) = sum_{(j,k) in Z^2} c_{j,k} f(2x-j, 2y-k), where only finitely many mask coefficients c_{j,k} are nonzero. Under a fixed support-window hypothesis, we prove that for every compactly supported continuous piecewise linear seed g:R^2->R, the iterates V^n g admit exact ReLU realizations of fixed width and depth O(n). This gives a first genuinely two-dimensional extension of the exact realization theory for refinement cascades. Using the one-dimensional exact loop-controller framework, the proof transports the tensor-product residual dynamics exactly on the product of two polygonal loops and reduces the remaining seam ambiguity to a final readout and selector step. The matrix cascade is then handled by a fixed-depth recursive block, and general compactly supported continuous piecewise linear seeds are reduced to a finite decomposition together with exact clamped gluing on the support window. This identifies the tensor-product dyadic case as a natural first multivariate instance of the loop-controller method for refinement iterates.
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Machine Learning · Cross-listed from cs.SD

Ecologically-Constrained Task Arithmetic for Multi-Taxa Bioacoustic Classifiers Without Shared Data

Training data for bioacoustics is scattered across taxa, regions, and institutions. Centralizing it all is often infeasible. We show that independently fine-tuned BEATs encoders can be composed into a unified 661-species classifier via task vector arithmetic without sharing data. We find that bioacoustic task vectors are near-orthogonal (cosine 0.01-0.09). Their separation aligns closely with spectral distribution distance, a gradient consistent with the acoustic niche hypothesis. This geometry makes simple averaging optimal while sign-conflict methods reduce accuracy by one to six percentage points. Composition also creates an asymmetric gap: species-rich groups lose accuracy relative to joint training while underrepresented taxa gain, a redistribution useful for equitable biodiversity monitoring. We verify linear mode connectivity across all taxonomic pairs, demonstrate zero-shot transfer to new regions, and identify domain negation as a boundary condition where composition fails. These results enable a collaborative paradigm for bioacoustics where institutions share only task vectors to assemble multi-taxa classifiers, preserving data privacy.
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All authors Ragib Amin Nihal, Benjamin Yen, Runwu Shi, Takeshi Ashizawa, Kazuhiro Nakadai

Machine Learning · Cross-listed from cs.CL

Steer Like the LLM: Activation Steering that Mimics Prompting

Large language models can be steered at inference time through prompting or activation interventions, but activation steering methods often underperform compared to prompt-based approaches. We propose a framework that formulates prompt steering as a form of activation steering and investigates whether distilling successful prompt steering behavior into simpler, interpretable models can close this gap. Our analysis reveals that popular activation steering methods are not faithful to the mechanics of prompt steering, which applies strong interventions on some tokens while barely affecting others. Based on these insights, we introduce Prompt Steering Replacement (PSR) models that estimate token-specific steering coefficients from the activations themselves and are trained to imitate prompt-based interventions. Experiments on three steering benchmarks across multiple language models show that PSR models outperform existing activation steering methods, especially when controlling for high-coherence completions, and also compare favorably to prompting on AxBench and persona steering.
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Machine Learning · Cross-listed from cond-mat.str-el

Graph Neural Networks in the Wilson Loop Representation of Abelian Lattice Gauge Theories

Local gauge structures play a central role in a wide range of condensed matter systems and synthetic quantum platforms, where they emerge as effective descriptions of strongly correlated phases and engineered dynamics. We introduce a gauge-invariant graph neural network (GNN) architecture for Abelian lattice gauge models, in which symmetry is enforced explicitly through local gauge-invariant inputs, such as Wilson loops, and preserved throughout message passing, eliminating redundant gauge degrees of freedom while retaining expressive power. We benchmark the approach on both $\mathbb{Z}_2$ and $\mathrm{U}(1)$ lattice gauge models, achieving accurate predictions of global observables and spatially resolved quantities despite the nonlocal correlations induced by gauge-matter coupling. We further demonstrate that the learned model serves as an efficient surrogate for semiclassical dynamics in $\mathrm{U}(1)$ quantum link models, enabling stable and scalable time evolution without repeated fermionic diagonalization, while faithfully reproducing both local dynamics and statistical correlations. These results establish gauge-invariant message passing as a compact and physically grounded framework for learning and simulating Abelian lattice gauge systems.
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Machine Learning

From Data Lifting to Continuous Risk Estimation: A Process-Aware Pipeline for Predictive Monitoring of Clinical Pathways

This paper presents a reproducible and process-aware pipeline for predictive monitoring of clinical pathways. The approach integrates data lifting, temporal reconstruction, event log construction, prefix-based representations, and predictive modeling to support continuous reasoning on partially observed patient trajectories, overcoming the limitations of traditional retrospective process mining. The framework is evaluated on COVID-19 clinical pathways using ICU admission as the prediction target, considering 4,479 patient cases and 46,804 prefixes. Predictive models are trained and evaluated using a case-level split, with 896 patients in the test set. Logistic Regression achieves the best performance (AUC 0.906, F1-score 0.835). A detailed prefix-based analysis shows that predictive performance improves progressively as new clinical events become available, with AUC increasing from 0.642 at early stages to 0.942 at later stages of the pathway. The results highlight two key findings: predictive signals emerge progressively along clinical pathways, and process-aware representations enable effective early risk estimation from evolving patient trajectories. Overall, the findings suggest that predictive monitoring in healthcare is best conceived as a continuous, dynamically aware process, in which risk estimates are progressively refined as the patient journey evolves.
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All authors Pasquale Ardimento, Mario Luca Bernardi, Marta Cimitile, Samuele Latorre