Machine Learning
Which Directions Matter? Sparse Design for Affine Robust Optimization
Pedro Chumpitaz-Flores, My Duong, Juan S. Borrero et al. (+1 more)
Robust machine learning and optimization rely on the uncertainty model choice. We investigate which uncertainty directions a model must cover when defined by a finite dictionary and a budget constraint. Selecting a subset forms an atomic uncertainty set with a closed form support function, yielding tractable robust programs for affine objectives. We propose a data driven selection rule based on a coverage objective over evaluation directions, including gradients,
adversarial perturbations, or shifts observed on held out data. We prove this objective is monotone and submodular, supporting a greedy method with a $(1-1/e)$ approximation guarantee and a matching hardness barrier. We also provide a certificate bounding the loss from the selected subset and a radius calibration rule with out of sample control.
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All authors Pedro Chumpitaz-Flores, My Duong, Juan S. Borrero, Kaixun Hua
Machine Learning
Online Convex Optimization with Sublinear Noisy Probes
Simone Di Gregorio, Anupam Gupta, Stefano Leonardi et al. (+1 more)
We study Online Convex Optimization (OCO) over a convex set $K\subseteq \mathbb R^d$, where in each round $t$ the learner selects $x_t\in K$ and then observes a convex loss $f_t:K\to[0,1]$, with the goal of minimizing regret to the best fixed decision in hindsight. We introduce a unified probing model that generalizes two recent lines of work: sublinear best-expert queries in the experts setting, and pairwise (comparison-based) feedback available every round in OCO. In our framework, the learner has a budget of $k\le T$ pairwise probes; on a probed round it may query two points and learn which one has smaller loss. Our main result shows that even a sublinear and noisy probe budget can provably improve worst-case regret in the full feedback OCO regime. With $k$ $\delta$-noisy pairwise probes, we obtain: $ \text{Reg}_T \le O\left(\min\left\{\sqrt{dT\ln T},\; \frac{dT\ln T}{k|1-2\delta|}\right\}\right) $, which is tight (up to logarithmic factors in $T$) across $T$, $k$ and $\delta$. Specifically regarding the noise parameter $\delta \in [0,1]$, the regret guarantee smoothly degrades as the oracle response approaches a coin flip, i.e., $\delta$ is close to $\frac{1}{2}$. When applying the same techniques to a finite $K$ for the prediction with $d$ experts setting, the resulting rates are instead completely tight in all parameters, including $d$. Our analysis gives a streamlined treatment of pairwise probing in OCO by quantifying the benefit of probing via a variance reduction effect, combined with a second-order (variance-based) analysis of Continuous Exponential Weights.
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All authors Simone Di Gregorio, Anupam Gupta, Stefano Leonardi, Matteo Russo
Machine Learning
Learning Generated Controls under Fractured Geometry: Projective Residualization and Variation-Allocation Frontiers
Rui Wu, Zongyuan Chen, Hong Xie et al. (+2 more)
Many two-stage
estimators assess the first-stage learner by prediction error, even when the next stage uses its residual. In control-function instrumental variables, that residual must preserve the latent control direction without removing the treatment variation that identifies the structural response. A scalar prediction score does not reveal how the learner allocates this variation. Under piecewise-smooth graph geometry, interpolation can suppress the control, whereas isotropic smoothing can leak systematic variation across boundaries. We formulate this as a variation-allocation problem and introduce Adaptive Anisotropic Instrumental Heat Flow (A-IHF). The method uses pilot treatment contrasts to adapt edge conductance, takes the complement of a sparse graph resolvent as the generated control, and selects candidates without consulting outcomes. For a linear control-function regression, the generated control is identified only by its span. Working in that projective geometry, we derive an exact finite-sample fidelity–relevance frontier, spectral identities for remaining treatment variation and coefficient distortion, and a lower bound for monotone fixed-graph residual filters. A connected construction proves that adapting conductance can remove the corresponding fixed-graph obstruction. In a 54-
cell benchmark, the A-IHF family wins 32
cells; its guarded observational variant lowers mean nonlinear response error by 8.3%, with the largest gains in fractured designs. Controlled rewiring explains when the graph should be used, replaced by a fallback, or rejected. The resulting lesson is task-specific: a first stage for generated controls should be judged by control fidelity, downstream relevance, and graph compatibility together.
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All authors Rui Wu, Zongyuan Chen, Hong Xie, Defu Lian, Enhong Chen
Machine Learning
Neither Parallel Nor Sequential: How DiffusionGemma Actually Commits Tokens
Ali Asaria, Tony Salomone and Deep Gandhi
Open
diffusion language models are marketed as parallel, non-autoregressive decoders, yet the order in which a shipped checkpoint actually commits its
tokens is almost never measured. We instrument DiffusionGemma 26B, a masked discrete-
diffusion mixture-of-experts model built on Gemma 4, hooking its sampler's accept step to record which canvas positions commit, when, and at what confidence. Across a 686-
prompt, six-regime probe suite we find that its decoding is neither parallel nor block-autoregressive: it follows a partial left-to-right commit bias whose apparent strength depends almost entirely on the granularity at which you look. Order is weak
token by
token and strengthens smoothly as the analysis is coarsened, so the model's "block size" turns out to be an artifact of the measuring ruler rather than the architecture. The model commits in large simultaneous batches, leaving much of the within-batch order genuinely undefined rather than merely unobserved. The behaviour is regime-dependent: structured JSON is committed in essentially arbitrary order, and a position's commit confidence tracks correctness on mathematical
reasoning but carries no signal on factual recall. Commitment is aggressive, finishing in a short late burst well inside the step budget, while task accuracy matches the model's autoregressive Gemma-4 sibling. Beyond these findings, our central contribution is methodological: measuring decoding order honestly demands handling trailing-EOS padding, within-regime confounding, commit non-monotonicity, block-size sensitivity, and large commit-batch ties, each of which can otherwise manufacture a decoding-order result that is not really there.
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Machine Learning
Expert-Driven Survival Machines: Improving Stratification and Interpretability in Multiple Clinical Cohorts
Farica Zhuang, Zixuan Wen, Christos Davatzikos et al. (+1 more)
Survival prediction plays a central role for healthcare providers and clinical researchers. Accurate risk stratification enables early intervention and improved patient management. Most existing deep survival models learn one common feature representation for all patients, which may hide important differences between patient subgroups. In contrast, a Mixture-of-Experts (MoE) framework allows different parts of the model to focus on different patient patterns, leading to more individualized representations. Therefore, in this work, we propose a mixture-of-experts enhanced adaptive deep clustering survival framework (AdaCSM) for modeling such heterogeneous survival patterns. We introduce a routing-based expert mechanism that enables conditional specialization within a parametric survival modeling framework. The proposed architecture allocates patients to specialized risk predictors dynamically while preserving the patient survival and subtype clustering objectives. We compare our method with state-of-the-art survival and deep clustering models on multiple real-world longitudinal clinical cohorts spanning diverse disease domains. The proposed method demonstrates improved predictive performance and leads to interpretable results in survival analysis.
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All authors Farica Zhuang, Zixuan Wen, Christos Davatzikos, Li Shen
Machine Learning
A Comparative Study of Deep Learning Architectures for Multi-Horizon Behavioural Forecasting for Mobile Health
Pavlos Nicolaou, Kleanthis Malialis, Artemis Kontou et al. (+1 more)
Wearable devices and smartphones generate rich behavioural time series that can support proactive health interventions, yet systematic comparisons of modern
forecasting architectures for these data are lacking. In particular, it remains unclear how models generalise across populations, how different architectures respond to participant-level fine-tuning and how
forecasting accuracy degrades across multi-day horizons. We
benchmark six deep learning architectures, two zero-shot Foundation Models (FM) and statistical baselines on three public
datasets encompassing over 800 participants, reporting per-feature metrics for step counts, screen time and sleep duration across 1-8 day horizons. We further conduct a per-feature personalisation study across all six architectures and assess FM transferability across
dataset sizes and temporal granularities. Our key findings are: (i) no single architecture dominates, PatchTST leads among trained models while the three runners-up (TCN, MLP,
Transformer) show no meaningful performance difference; (ii) the FM TimesFM matches or exceeds trained models zero-shot, especially in low-data regimes and (iii) participant-level fine-tuning reduces per-feature RMSE by 16-60%, with sleep benefiting most and step counts least. These results provide practical guidance on architecture selection, FM applicability and personalisation strategies for mobile health
forecasting. To the best of our knowledge, this is the first study to jointly evaluate modern deep learning, FMs and personalisation for multi-horizon behavioural
forecasting from wearables.
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All authors Pavlos Nicolaou, Kleanthis Malialis, Artemis Kontou, Panayiotis Kolios
Machine Learning
A Statistical and Machine Learning Framework for Operational Threshold Detection and Deployable Dispatch Controller Development in Hydrogen Multi-Energy Systems
Shadi Heenatigala and Hasanika Samarasinghe
This study presents a statistical and machine learning framework for characterizing a hydrogen-based multi-energy system (H-MES) using one year of high-resolution operational data. Statistical analysis revealed a binary operation driven by renewable surplus, with
solar irradiance explaining 45.7% of rank-based variance in hydrogen production, a large effect by conventional standards. Only high-irradiance periods triggered meaningful electrolyzer engagement, while electricity demand exerted a weaker inverse suppression effect ($\epsilon^2 = 0.126$). Multiple regression confirmed electrolyzer power as the dominant linear predictor, with a synergistic
solar-wind interaction. Notably, Random Forest analysis ranked wind output first in predictive importance despite its weak bivariate correlation (r = 0.167), revealing non-linear dynamics invisible to parametric methods. A sequence model exploited strong 24-hour autocorrelation (r = 0.845) for operational
forecasting, while a reinforcement learning
agent optimized hydrogen revenue dispatch. The core contribution is demonstrating that statistical and machine learning approaches are complementary for H-MES modeling and control.
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Machine Learning
Realizing Native INT8 Compute for Diffusion Transformers on Consumer GPUs: A Fused INT8 GEMM Kernel for Ideogram 4.0
Ali Asaria, Tony Salomone and Deep Gandhi
Post-training INT8 (W8A8) quantization of
diffusion transformers is widely deployed as a speed optimization, yet on consumer Ampere GPUs it is frequently slower than the FP8 and NF4 alternatives it is meant to beat. We trace this to a software artifact: the production "INT8" forward quantizes weights and activations only to immediately dequantize them back to bf16 and run a bf16
matrix multiply, never engaging the GPU's INT8 tensor cores, so the hardware's compute advantage is left entirely unrealized. We close this gap with a single fused Triton INT8 GEMM (int8xint8->int32 on Ampere tensor cores, with per-
token x per-channel dequantization and bias folded into the epilogue, autotuned per GEMM shape) dropped into the Ideogram 4.0
diffusion transformer's linear layers in place of the dequantize-to-bf16 path. In the kernel, the int8xint8->int32 accumulation is bit-exact against torch._int_mm and the dequantized output matches the reference at cosine similarity 1.0 with no NaNs, running 2.8-4.2x faster than bf16 per GEMM. End to end it delivers a ~1.1x (~9-10%) speedup at 768px, and at 1024px it generates an image in 156.5 s on a single RTX 3090, faster than the single-card NF4 (164.5 s) and FP8 (172.9 s) baselines, at no measurable quality cost on these point estimates (PickScore/CLIPScore). INT8 thus goes from the slowest variant to the fastest, and 1024px becomes single-GPU feasible. The primary speed criterion (beat FP8, by ~9.5%) is comfortably met; the NF4 margin (~4.9%, single-run n=4) is within run-to-run variance we did not quantify and is best read as consistent with meeting the stretch target. We close with an honest deployment map: the win is specific to consumer Ampere, and on A100 and B200 the same kernel loses to those cards' fast native bf16/FP8 paths.
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Machine Learning
Zero-shot generalization of transformer neural operators to larger domains
Armand de Villeroché, Sibo Cheng, Vincent Le Guen et al. (+5 more)
Transformer-based neural operators have shown remarkable performance for approximating solution operators of partial differential equations on complex geometries. However, existing approaches implicitly assume a fixed domain size, which limits their ability to generalize at inference. In this work, we investigate domain extension, namely zero-shot inference on spatial domains that are significantly larger than those encountered during training. We argue that this setting fundamentally requires spatial locality and translation equivariance. We propose to implement this locality via a decomposable bias in the
attention logits computation, enabling finely controllable locality while remaining fully decomposable into query-key inner products and directly compatible with optimized
attention kernels. Combined with rotary positional
embeddings, it enables expressive
embeddings with controllable spatial support without altering the
transformer architecture. We empirically show that our approach substantially improves zero-shot generalization to larger domains across two PDE
benchmarks and a 3D industrial atmospheric flow application. Our code and
datasets are available at https://github.com/cerea-daml/domain-extension.
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All authors Armand de Villeroché, Sibo Cheng, Vincent Le Guen, Marc Bocquet, Rem-Sophia Mouradi, Patrick Armand, Alban Farchi, Patrick Massin
Machine Learning · Cross-listed from stat.ML
Cluster LOCO: Feature Importance For Interpreting Clusters
Claire M. He and Genevera I. Allen
Clustering is widely used for exploratory analysis and scientific discovery, driving insights from
market segmentation to biological data analysis, but its outputs can be difficult to interpret, audit, and reproduce as modern
datasets become increasingly large and complex. Reliable use of clustering requires understanding which features drive the discovered structure, yet feature-level explanations for clustering remain scarce compared with methods in supervised learning. Furthermore, existing clustering feature importance scores are often tied to specific
algorithms and data assumptions. To address these challenges, we propose Cluster LOCO (Leave-One-
Covariate-Out), a family of model-agnostic feature importance scores for clustering. Cluster LOCO is built on feature occlusion and clustering generalizability, defined as whether cluster labels learned on one subset of the data can be accurately predicted on held-out samples. For any chosen clustering
algorithm, Cluster LOCO quantifies a feature's importance by measuring how much its removal degrades generalizability. We first introduce Cluster LOCO-Split, which relies on data splitting, and then extend it to Cluster LOCO-MP, a minipatch ensemble-based version designed for large-scale data. Across synthetic simulations and an application to
cell-type discovery in single-
cell transcriptomics, we show that Cluster LOCO more reliably recovers informative features than existing clustering feature importance methods.
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Machine Learning
CARE: Context-Aware Ranking Evolution with Executable Scoring Programs for Budgeted Reaction Optimization
Guanyu Liu, Weiyi Kong, Chao Tang et al. (+5 more)
High-throughput experimentation can evaluate many reaction conditions, yet combinatorial condition spaces still exceed the available experiment budget. This makes experiment selection a sequential decision problem: each new condition must be chosen from limited observations before its outcome is known. LLMs can express task-specific selection logic. A direct recommendation, however, is neither a persistent executable object that can be validated and revised nor an independently auditable decision rule. We introduce CARE, a reference-conditioned controller that separates program synthesis from experiment selection. An LLM writes an executable scoring program that ranks the remaining conditions, while a non-LLM reference policy supplies a numerical candidate and support summary. CARE forms an optional alternative from the program, applies a reference-conditioned intervention gate to compare it with the reference, and records the decision before the selected outcome is revealed. Each new outcome updates controller state and can trigger retention, revision, or regeneration of the active program. This outcome-guided program
evolution changes the scoring logic without updating the LLM parameters. In matched offline replay with 30 seeds on eight reaction-optimization tasks, CARE attains the lowest normalized regret, the highest normalized best-so-far AUC, and the highest Top-1% Success@15 among the evaluated methods. These results support using a scoring program written by an LLM as one component of a reference-conditioned optimizer rather than as a standalone experiment selector.
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All authors Guanyu Liu, Weiyi Kong, Chao Tang, Zeyu Wang, Boer Zhang, Baiqing Li, Peiyu Zhang, Tianyu Shi
Machine Learning · Cross-listed from physics.ao-ph
Regional Climate Model Emulation with Diffusion Approaches: What is the Added Value of Generative Machine Learning?
Mikel N. Legasa, Antoine Doury, Achille Gellens et al. (+4 more)
Emulators provide a cost-effective alternative to regional
climate models (RCMs) by capturing their dynamical downscaling function. They link large-scale predictors simulated by global
climate models (GCMs) to RCM-simulated high-resolution fields of the target variable, here precipitation. Machine learning methods, typically deep learning, are cheaper than running RCMs in computation time and energy. Among them, generative models are appealing because they can simulate ensembles of local high-resolution fields consistent with the predictors. This ensemble, which we call the uncertainty envelope, remains to be properly assessed for added value. Here, we make three contributions. First, we introduce ParamDiffusion, a new two-stage
diffusion-based framework, and compare it with a state-of-the-art
diffusion approach. Second, we expand standard validation through a comprehensive framework aligned with
climate-science needs, examining specific precipitation events, including extremes. Third, within this framework, we assess the added value of
diffusion approaches relative to deterministic methods. We intercompare four deep-learning models: a deterministic model designed to capture the precipitation tail; a parametric probabilistic model based on it; a recently proposed
diffusion approach; and ParamDiffusion, which couples the parametric model with a
diffusion model. Our results show that
diffusion-based approaches reproduce climatological precipitation statistics with high skill, including distributional tails and spatially compounded extremes, while generating spatially detailed fields. However, none of the assessed models consistently accounts for the most extreme RCM-simulated events within its uncertainty envelope.
Diffusion models are therefore promising for probabilistic RCM emulation, but progress is still required before they can reliably represent high-impact precipitation extremes.
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All authors Mikel N. Legasa, Antoine Doury, Achille Gellens, Redouane Lguensat, Clara Naldesi, Soulivanh Thao, Mathieu Vrac
Machine Learning · Cross-listed from cs.CE
CANN-EUCLID: unsupervised constitutive artificial neural network model discovery from full-field data
Benjamin Alheit, Siddhant Kumar and Mathias Peirlinck
Constitutive artificial neural networks (CANNs) provide interpretable material model discovery, but have so far been used in stress-supervised settings based on apparent stress-strain data from homogeneous tests. Because each test samples only a narrow loading path and provides homogenized rather than local stress information, robust discovery typically requires multiple loading modes to constrain the multidimensional response. This is challenging for soft biological tissues, where repeated testing, damage, and sample variability limit reliable information from a single specimen. Here, we combine CANNs with the stress-unsupervised full-field discovery framework EUCLID to identify sparse hyperelastic laws directly from displacement fields and reaction forces in one heterogeneity-inducing loading case. CANN-EUCLID minimizes
equilibrium imbalance with sparsity-promoting regularization selecting compact active terms, without local stress measurements or a prescribed law. We evaluate the approach on isotropic and anisotropic
benchmarks with prescribed ground-truth laws. When the ground truth is representable by the chosen CANN basis, our method recovers the correct terms with near-exact accuracy, including exponential terms with embedded parameters. When it is not contained in the basis, the method retains shared terms and approximates missing contributions using available basis functions. Generalization depends strongly on sampled deformation states: exponential strain-stiffening terms can be recovered accurately when sufficiently probed, but can produce large extrapolation errors when the stiffening regime lies outside the sampled domain. Forward FE validation simulations show that the discovered behavior accurately replicates the ground truth. These results establish stress-unsupervised CANN discovery as a promising framework for interpretable full-field constitutive model identification.
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Machine Learning · Cross-listed from cs.CV
NEST3D: A High-Resolution Multimodal Dataset of Sociable Weaver Tree Nests
Constanza A. Molina Catricheo, Simon Boeder, Ting-Jia Guo et al. (+6 more)
Sociable weaver nests function as complex ecological structures offering thermoregulatory microhabitats and sustaining diverse species; however,
datasets used in prior studies lack fine-grained 3D structural detail. Producing usable and accurate 3D weaver nest data is challenging due to their irregular geometry and integration with complex host vegetation. We bridge this gap with an open-access, 1.4 TB
multimodal drone
dataset of 104 nest-bearing trees, comprising 27,945 RGB images, 111,780 multispectral images, approximately 781 million 3D points, and expert-annotated semantic
segmentation labels. We
benchmark semantic
segmentation using KPConv, RandLA-Net, and Point
Transformer V3, with PT-v3 achieving an mIoU of 86.35% on the test set. While the results demonstrate strong performance for
transformer-based and point-wise methods, they also highlight architecture-dependent challenges, particularly for convolution-based approaches such as KPConv. By uniquely combining spectral, spatial, and structural information, the presented
dataset advances 3D reconstruction,
segmentation, and classification
algorithms, enabling ecological applications from nest volume estimation to species conservation, and serves as a demanding
benchmark that exposes architecture-dependent performance under extreme class imbalance.
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All authors Constanza A. Molina Catricheo, Simon Boeder, Ting-Jia Guo, Giacomo May, Clément Berthelot, Devis Tuia, Friedrich Fedor Reinhard, Fabio Remondino, Benjamin Risse
Machine Learning · Cross-listed from cs.RO
ORCA: A Platform for Open-Source Dexterity Research
Francesco Capuano, Maximilian Eberlein, Fabrice Bourquin et al. (+1 more)
Robotics manipulation research increasingly focuses on two-finger parallel grippers for their effectiveness, affordability, and ease of teleoperation. Grippers are nonetheless limited by their form factor, often requiring bimanual setups even for simple reorientation tasks. Anthropomorphic hands are a more natural platform for dexterous
robot learning – closer to the human hand, and capable of learning from human
video – yet they remain hard to use in learning research: even where open and accessible hand hardware exists, the software for control, simulation, teleoperation, and retargeting is scattered in one-off code bases, and largely disconnected from the
robot-learning ecosystem. In this work, we introduce the \orca~learning stack, an open-source research stack for dexterity as a first-class
robot learning domain. Our \orca~stack unifies low-level control, simulation, teleoperation from a range of consumer platforms, and hand retargeting, behind a single interface, and integrates natively with popular
robot-learning frameworks such as \lerobot, so dexterous hand researchers can leverage the same data, training, and evaluation pipelines used for non-dexterous
robot learning. We demonstrate a complete end-to-end workflow, collecting expert demonstrations of an in-hand reorientation task by teleoperation with a consumer-grade VR headset, training an autonomous policy with \lerobot, and evaluating the learned policy in a fully reproducible and observable setup. We open-source the entire stack as a shared, reproducible foundation for dexterous-manipulation research.
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All authors Francesco Capuano, Maximilian Eberlein, Fabrice Bourquin, Clemens Claudio Christoph
Machine Learning · Cross-listed from math.OC
Free Heavy-Tailed Lunch for Muon: A Theoretical Justification of Empirical Success
Florian Hübler, Thomas Pethick and Suvrit Sra
Non-Euclidean optimisation methods with
matrix-valued updates, such as
Muon and Scion, have recently shown strong empirical performance for training
Transformer models, yet their theoretical advantages over Euclidean methods remain poorly understood. We address this gap in the heavy-tailed non-convex regime, where
stochastic gradients have bounded $p$-th central moments, $p \in (1,2]$. We show that certain non-Euclidean methods achieve optimal sample complexity under stronger stationarity measures, while Euclidean methods incur additional dimension-dependent costs. As a consequence, for $m \times n$
matrices,
Muon finds an $\varepsilon$-stationary point in
nuclear norm within $\mathcal{O}\left(\min\{m, n\} \frac{\Delta_1 L}{\varepsilon^2} \left(\frac \sigma \varepsilon \right)^{\frac p {p-1}}\right)$ samples, absorbing heavy-tailed noise without extra dimension dependence, unlike Euclidean methods. We further prove this sample complexity, including its dimension dependence, is optimal for all first-order methods under
nuclear-norm stationarity. Experiments on large
language models support our theory. Surprisingly, our results suggest that other Schatten geometries beyond the spectral geometry of
Muon can perform competitively in certain settings.
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Machine Learning
Provably Safe, Yet Scalable Reinforcement Learning
Kai S. Yun, Zeyang Li and Navid Azizan
Safe reinforcement learning (RL) aims to learn policies that optimize rewards while satisfying constraints. Predominant approaches rely on soft-constrained policy optimization, which has achieved empirical success but does not provide formal safety guarantees for the learned policy. In contrast, methods with strict guarantees typically rely on explicit certificate functions, whose construction requires the direct synthesis and verification of control-invariant sets, a process that scales poorly with state dimension and often yields overly conservative behavior. In this paper, we present the Provably Safe, yet Scalable RL (PS2-RL) framework, a novel two-phase architecture for learning provably safe policies in a scalable manner, designed to overcome the key bottlenecks of prior methods. Rather than explicitly computing invariant sets, PS2-RL leverages a learned backup policy to forward-integrate the system dynamics, generating an implicit control-invariant set online. In the first phase, the backup policy is trained with the safe-arrival value function to achieve rapid, safe recovery to the certified base set for invariant-set construction. In the second phase, an RL policy is trained end-to-end through a differentiable projection layer that strictly enforces the safety guarantees induced by the learned backup policy. By maximizing the volume of the implicit control-invariant set in the first phase, the resulting PS2 policy from the second phase is performant and scalable, while maintaining provable safety. Crucially, PS2-RL imposes no restrictions on the underlying RL
algorithm and can be plugged into any existing training pipeline. We establish theoretical guarantees for the proposed framework and evaluate it on robotic control tasks with state dimensions up to 10, a regime in which prior provably safe RL methods struggle or become impractical.
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Machine Learning
The Risk Shadow of Principal Component Analysis: When 99.9999% Variance Preservation Causes Catastrophic Decision Errors
Hamidou Tembine
Principal Component Analysis (PCA) preserves variance, not the information needed to detect rare catastrophic events. This paper proves the existence of a Risk Shadow: PCA can retain over 99.9999 percent of total variance while completely erasing all signal about rare, high-impact failures. When this happens, even the best possible classifier operating on the PCA representation reduces to a constant predictor. The root cause is a fundamental mismatch between variance maximization and tail risk awareness. To break the shadow, we introduce Expectile PCA (ExPCA) and Tail-Preserving PCA (TP-PCA), two methods that reweight the data covariance toward high-impact events. We prove theoretically that ExPCA strictly outperforms PCA in retaining rare-event information, and we validate our claims on synthetic data and a real-world credit card fraud detection
benchmark. Our results call for a fundamental rethinking of variance-based dimensionality reduction in high-stakes decisions.
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Machine Learning
Code Correctness Is Linearly Decodable from LLM Hidden States Before Generation
Carlo Di Cicco
Large
language models encode rich information in their hidden states. This work asks whether the correctness of code that Qwen3-4B-Instruct-2507 has not yet generated is already legible in its hidden states, evaluated on a set of 444 tasks from LiveCodeBench. The correctness of the model's first-attempt code is linearly decodable from the hidden state at the final
prompt token, captured before any output
token is generated, with a leakage-free held-out AUC of 0.881 +/- 0.008 across 50 outer splits. To assess whether this signal is explained by
prompt length, each hidden state dimension is residualized with respect to its linear effect. The probe still achieves an AUC of 0.842 +/- 0.010, substantially above a logistic
prompt-length baseline of 0.657 +/- 0.014, and none of the nonlinear models tested improves upon it. A companion question about whether self-repair leaves a
geometric signature in the model's hidden states could not be answered, because successful repairs following a failed first attempt are too rare in this setting to support the analysis. The contribution is both empirical and methodological, providing evidence that pre-generation hidden states contain a robust signal of eventual code correctness, together with a confound-control diagnostic that quantifies how much of that signal survives adjustment for
prompt length.
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Machine Learning
Characterizing Privacy-Audit Alignment in Behavioral Audit of Machine Unlearning
Liou Tang, James Joshi and Ashish Kundu
The removal of learned data from Machine Learning models through Machine Unlearning (MU) has been widely studied; however, there is no agreed-upon scheme for
auditing MU. Existing work shows that a dishonest model owner can falsify evidence to avoid executing MU, while curious auditors (and adversaries) can infer
privacy-sensitive properties of the model and its training data even with limited access. Yet
auditing of MU under mutual distrust between the model owner and the auditor remains unexplored. In this paper, we characterize how much a generic audit scheme that relies solely on querying the model for behavioral signals inevitably results in
privacy leakage related to the retained set by providing a
geometric transfer
theorem that establishes a lower bound on retained set membership distinguishability based on the audit accuracy. In addition, we study how the unlearned set, target sample, and query protocol jointly determine the
privacy-audit transfer coefficient through local and global model-parameter-space geometry. Our empirical experiments on both convex and non-convex models strongly support these results. Our results call for more careful consideration of the
privacy-audit tension under a realistic auditor model and serve as a foundation for greater scrutiny of
privacy-preserving audit scheme designs for the MU pipeline.
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Machine Learning
PepALD: Macrocyclic Peptide Generation via Autoregressive Latent Diffusion
Junming Zhang, Siyu Yi, Wei Ju et al. (+1 more)
Macrocyclic peptides are promising therapeutic candidates for intracellular targets, but their design requires simultaneous control over non-natural monomer chemistry, ring
topology, membrane permeability, and target binding. Existing SMILES- or HELM-string generative models either operate in long atom-level sequence spaces or treat monomers as symbolic
tokens with limited chemical grounding. We introduce PepALD, an Autoregressive Latent
Diffusion (ALD) foundation model for de novo macrocyclic peptide generation. The model represents HELM monomers with structured chemical
embeddings, generates each residue through context-conditioned
diffusion in chemically informed latent space, predicts R-group-aware ring closures during autoregressive generation, and aligns the denoiser to affinity rewards using winner-protected
diffusion-adapted preference optimization. In silico experiments demonstrate PepALD's generation quality and reward-optimization performance against representative peptide generation baselines.
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All authors Junming Zhang, Siyu Yi, Wei Ju, Zhonghui Gu
Machine Learning · Cross-listed from stat.ML
Beyond the Training Distribution: Evaluating Predictions Under Distribution Shift and Selection Bias
Annie Ulichney and Amanda Coston
Understanding how a prediction model will perform in a new environment before deployment is essential to preventing harm when
algorithms inform decision-making. Two common sources of model performance degradation are (i)
covariate shift, where the target
covariate distribution differs from the source, and (ii) selective labels, where the observability of outcomes depends on historical decisions. We study pre-deployment model evaluation under the joint presence of
covariate shift and labeling of outcomes selectively based on observed features. In particular, we present a double machine learning procedure for estimating the target risk of an arbitrary black-box prediction model under a general loss function. We show identification of this estimand under standard assumptions and derive a bias-corrected
estimator based on the influence function of the target risk. Finally, we evaluate our
estimator through experiments using the eICU electronic health records database, showing that it tracks the true target risk more accurately than methods that address either selective labels or
covariate shift alone, as well as baselines that combine standard plug-in approaches.
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Machine Learning
Recipe-Controlled Decoder Audit for Structural Knowledge-Graph Completion
Xihang Shan and Ye Luo
We present a recipe-controlled decoder audit (RCDA) for structural transductive knowledge-graph completion (KGC). The audit asks a simple reporting question: before attributing gains to an encoder or training recipe, what changes when the decoder is swapped under the same recipe? Using ComplEx and DistMult as the primary controlled pair, with targeted RotatE/TransE spot-checks, we evaluate seven
benchmarks. On five standard KGs, ComplEx-vs-DistMult differences are modest but consistent under our recipe (+0.005 to +0.012 MRR), whereas CompGCN-style encoder effects vary more by
dataset. On small KGs, decoder effects become the main diagnostic: Kinship shows a stable ComplEx advantage of +0.143 MRR (6 seeds), while UMLS favours ComplEx by +0.022 MRR in a clean 6-seed server rerun but reverses in an earlier provenance variant. We therefore treat small-KG decoder choice as recipe- and provenance-sensitive rather than as a fixed
dataset winner. We further show that decoder choice interacts with encoder depth on WN18RR, and that under our recipe L=0 ComplEx on YAGO3-10 reaches 0.6971 +/- 0.0048 MRR at d=128. The result is a compact audit protocol: report matched decoder rows, log small-KG provenance, and sweep decoder x depth before making encoder-level claims.
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Machine Learning · Cross-listed from cs.IT
Nonlinear Two-Time-Scale Stochastic Approximation: A Sharp Phase Transition and How to Beat It
Dhruv Sarkar and Vaneet Aggarwal
Recent finite-time analyses of nonlinear two-time-scale
stochastic approximation show that under contractive assumptions the slow iterate $Y_k$ with stepsizes $\beta_k=\Theta(k^{-1})$ and $\alpha_k=\Theta(k^{-a})$, $a\in(1/2,1)$, generally satisfies a mean-square rate of order $k^{-a}$; decoupled $k^{-1}$ rates require strong local linearity. We identify a sharp regularity-dependent boundary. In a rate-determining normal form where the slow drift contains a locally linear leakage and a nonlinear remainder of order $1+\rho$ ($\rho\in[0,1]$), the uncorrected recursion satisfies \[ \mathbb{E}\|Y_k\|^2 \le C\bigl(k^{-1}+k^{-a(1+\rho)}\bigr), \] and a matching scalar Gaussian lower bound shows that the slower term is unavoidable without modifying the update. Thus the decoupled $k^{-1}$ rate is guaranteed for the uncorrected recursion exactly when $a(1+\rho)\ge 1$. This lower bound concerns only the naive update; it is not an information-theoretic obstruction. We demonstrate this by equipping the normal-form recursion with an auxiliary online bias
estimator \[ M_{k+1}=M_k+\gamma_k(R(X_k)-M_k),\qquad \beta_k\ll\gamma_k\ll\alpha_k, \] and subtracting $M_k$ from the slow update. Under the same stability, moment, and remainder assumptions, the corrected recursion achieves $\mathbb{E}\|\widetilde Y_k\|^2=O(k^{-1})$ for every $\rho\in[0,1]$, including regimes where the uncorrected update provably suffers the slower rate. Finally, we prove localized transfer
theorems that extend the phase-transition mechanism to general nonlinear TTSA in fast-
manifold coordinates. The proofs are non-asymptotic and rely on two Abel-transform cancellations: one for the locally linear fast-error leakage, and one for the tracked nonlinear bias.
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Machine Learning · Cross-listed from cs.AI
When the Tool Decides: LLM Agents Defer Blindly to Graph Neural Network Tools, and Stronger Backbones Defer More
Zhongyuan Wang and Pratyusha Vemuri
A growing line of work equips large
language model (LLM)
agents with graph neural networks (GNNs) as callable tools, assuming the
agent exercises judgment over when and how much to rely on such a tool. We test this directly. We expose a frozen GNN to a ReAct-style LLM
agent as an explicit tool and measure, on node classification over a text-attributed graph (ogbn-arxiv, replicated on WikiCS), whether the
agent uses the tool or merely obeys it. We find the
agent does not exercise judgment: its predictions agree with the raw GNN's 97.6-99.2% of the time (5 seeds), collapsing into a GNN parrot that adopts the tool's output wholesale and bypasses its own
reasoning. Sweeping backbone capability (Qwen2.5 0.5B-7B), the deference is not a weak-model artifact: among models able to invoke the tool, agreement rises with capability (0.60 to 0.98 from 1.5B to 7B). Crucially, the cost of deference does not shrink as capability grows and grows where alternatives emerge: a per-node oracle over the available actions beats the parrot by 0.09-0.18 at 3B and 0.12-0.22 at 7B, roughly doubling at high homophily, because the parrot is pinned to the frozen GNN while the
agent's alternatives improve; at 7B a simple neighbour-label tool overtakes the GNN at high homophily (0.81 vs 0.71) yet the
agent still defers. A simple selective-invocation gate recovers about half of that high-homophily gap (0.71 to 0.83) but yields no net global gain, and held-out estimates bound the best achievable gate over standard test-time features to at most a third of the oracle headroom: reliable selective invocation looks limited by available information, not merely router design. Our results are a cautionary measurement: evaluations of
agent+tool systems cannot assume the
agent adds judgment on top of the tool, and selective invocation must be designed in rather than expected to emerge from scale.
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Machine Learning · Cross-listed from cs.AI
GitOfThoughts: Version-Controlled Reasoning and Agent Memory You Can Replay, Diff, and Merge
Pavan C Shekar, Abhishek H S and Aswanth Krishnan
Large
language model
reasoning leaves no trace once it is done. The steps of a chain of thought disappear when the context window closes, a pruned search branch is just gone, and
memory buffers cannot be diffed, merged, or audited. Code, infrastructure, and experiments are all version-controlled.
Reasoning is not. GitOfThoughts stores an
agent's
reasoning tree as a git repository. Every scored thought becomes a commit, scores become notes, outcomes become tags, and
retrieval is just git log over the
agent's own history. We use this to test something simple. Does giving an
agent memory from past problems actually make it more accurate? We tried five
memory stores (none, a markdown file, a vector database, a graph, and git) across two
benchmarks, two model sizes, and several pre-registered repeat experiments. The answer, on new problems, is no, including one promising early result that did not hold up when we repeated it.
Memory only helps once the problem being solved is nearly identical to something already in
memory (cosine similarity above about 0.8); below that, it does nothing. In other words, the model is finding the answer rather than learning the method. Even a model 4.5x larger still cannot pull a reusable method out of a worked example; it just gets better at spotting near-copies. The only thing that reliably helped on new problems was generating several answers and picking the most common one (self-consistency). So the case for using git as the
memory store is not that it retrieves better. It is that it gives auditability, history, and the ability to merge two
agents'
memories, at no cost to accuracy.
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Machine Learning · Cross-listed from cs.SD
The Perceived Fragility of Explanations in Audio Models: Manipulation of Attribution with Unchanged Predictions
Piotr Kitłowski, Dominik Wiącek and Mateusz Modrzejewski
This paper investigates the fragility of post-hoc explanation methods in audio deepfake detection. While previous work on explanation manipulation focused on images using standard $L_p$ metrics, we introduce a psychoacoustic framework that optimizes inaudible perturbations to decouple model attributions from final classifications. We evaluate this vulnerability across state-of-the-art architectures under strict prediction-preserving constraints. By evaluating the manipulation cost through domain-specific perceptual audio quality metrics alongside explanation
alignment criteria, our framework demonstrates that an adversary can systematically distort automated explanation heatmaps while preserving the predicted deepfake label. Full code available at: https://github.com/cncPomper/Audio-XAI
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Machine Learning
EM-NeSy: Expectation Maximization for Neurosymbolic Learning
Annegret Seibt, Luc De Raedt and Giuseppe Marra
Neurosymbolic (NeSy) models integrate neural networks and symbolic
reasoning for robust and interpretable AI. State-of-the-art NeSy models require that the symbolic component is expressed in a differentiable way, often complicating the use of approximate inference. We propose EM-NeSy which casts probabilistic NeSy learning as an instance of the Expectation-Maximization (EM)
algorithm. In the expectation step, we compute the posterior over the neurally predicted symbols conditioned on the label via probabilistic inference. In the maximization step, we update the neural parameters based on this posterior using gradient descent only through the neural component. This formulation unlocks the full potential of the EM
algorithm for NeSy learning. It allows NeSy to extend naturally to approximate
reasoning without any additional modifications or differentiability requirements of the symbolic component. Furthermore, it recovers the standard end-to-end gradient-based NeSy setting under exact inference. Our experimental results demonstrate the scalability and computational efficiency of EM-NeSy.
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Machine Learning · Cross-listed from cs.AI
Causal Object-Centric Models for Planning with Monte Carlo Tree Search
Rodion Vakhitov, Leonid Ugadiarov, Alexey Skrynnik et al. (+1 more)
We introduce COMET (Causal Object-centric Model for Efficient Tree search), a model-based reinforcement learning
algorithm that performs Monte Carlo Tree Search in a slot-structured latent space. COMET pairs a frozen unsupervised object-centric encoder with a
transformer-based world model, in which actions are bound to objects through a novel action-slot fusion mechanism that is used in slot transition prediction. Policy and value heads use object-causal
attention, modulating
token interactions by learned per-slot relevance scores so that decision-making concentrates on task-relevant entities. COMET adds an explicit object-level inductive bias to MuZero-style latent planning. Across eight visually and dynamically diverse tasks from the Object-Centric Visual RL
benchmark, ManiSkill, Robosuite, and VizDoom, COMET achieves a higher mean normalized score during the early stages of training compared to object-centric and monolithic baselines.
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All authors Rodion Vakhitov, Leonid Ugadiarov, Alexey Skrynnik, Aleksandr Panov
Machine Learning
Federated Learning for Feature Generalization with Convex Constraints
Dongwon Kim, Donghee Kim, Sung Kuk Shyn et al. (+1 more)
Federated learning (FL) often struggles with generalization due to heterogeneous client data. Local models are prone to overfitting their local data distributions, and even transferable features can be distorted during aggregation. To address these challenges, we propose FedCONST, an approach that adaptively modulates update magnitudes based on the parameter strength of the global model. This prevents over-emphasizing well-learned parameters while reinforcing underdeveloped ones. Specifically, FedCONST employs linear convex constraints to ensure training stability and preserve locally learned generalization capabilities during aggregation. A Gradient Signal to Noise Ratio (GSNR) analysis further validates the effectiveness of FedCONST in enhancing feature transferability and robustness. As a result, FedCONST effectively aligns local and global objectives, mitigating overfitting and promoting stronger generalization across diverse FL environments, achieving state-of-the-art performance.
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All authors Dongwon Kim, Donghee Kim, Sung Kuk Shyn, Kwangsu Kim