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Computer Science Machine Learning

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Friday 8 May

Machine Learning

Rethinking State Tracking in Recurrent Models Through Error Control Dynamics

Jiwan Chung, Heechan Choi and Seon Joo Kim

The theory of state tracking in recurrent architectures has predominantly focused on expressive capacity: whether a fixed architecture can theoretically realize a set of symbolic transition rules. We argue that equally important is error control, the dynamics governing hidden-state drift along the directions that distinguish symbolic states. We prove that affine recurrent networks, a class of models encompassing State-Space Models and Linear Attention, cannot correct errors along state-separating subspaces once they preserve state representations. Consequently, practical affine trackers do not learn robust state tracking; rather, they learn finite-horizon solutions governed by accumulated state-relevant error. We characterize the mechanics of this failure, showing that tracking remains readable only while the accumulating within-class spread remains small relative to the between-class separation. We demonstrate empirically on group state-tracking tasks that this breakdown is predictable: tracking collapses when the distinguishability ratio crosses the readability threshold. Across trained models, the point of this crossing predicts the horizon at which downstream accuracy fails. These results establish that robust state tracking is determined not only by an architecture's theoretical expressivity but crucially by its error control.
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Machine Learning

Robust and Reliable AI for Predictive Quality in Semiconductor Materials Manufacturing with MLOps and Uncertainty Quantification

Min Gao, Julia Maria Perathoner, Anton Ludwig Bonin et al. (+2 more)

Semiconductor materials manufacturing presents unique challenges for machine learning deployment due to evolving process conditions, equipment degradation, and raw material variability that can cause model performance deterioration over time. This study benchmarks machine learning operations (MLOps) retraining strategies using five years of real manufacturing data to identify optimal retraining approaches for quality prediction. We evaluate various retraining frequencies and hyperparameter optimization strategies using control limit normalized residuals as key performance metric. Results demonstrate that a fixed retraining cadence every five production batches without hyperparameter retuning achieves superior performance across all drift conditions while significantly reducing computational overhead compared to strategies incorporating hyperparameter optimization. This approach effectively maintains model accuracy during both abrupt process changes and gradual equipment degradation patterns. To address the critical need for uncertainty quantification in manufacturing decision-making, we implement conformal prediction to generate prediction confidence intervals with strong statistical guarantees. This enables proactive quality control by identifying when prediction intervals fall within acceptable control limits, transforming traditional reactive quality management into a predictive framework. The findings provide practical guidelines for implementing robust MLOps strategies in manufacturing environments where computational efficiency and reliable uncertainty quantification are paramount for operational success.
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All authors Min Gao, Julia Maria Perathoner, Anton Ludwig Bonin, Steven Eulig, Gianni Klesse

Machine Learning · Cross-listed from stat.ML

Flow Matching for Count Data

Ganchao Wei and John Pearson

High-dimensional count data arise in applications such as single-cell RNA sequencing and neural spike trains, where mappings between distributions across successive batches or time points form critical components of data analysis. The recent success of diffusion- and flow-based deep generative models for images, video, and text motivates extending these ideas to count-valued settings, but many existing methods either treat each count as a categorical state or transform counts into a continuous space, neither of which is natural or efficient when the count range is large. We propose count-FM, a flow-matching framework for count data based on a continuous-time birth-death process with local unit jumps. Count-FM learns marginal transitions efficiently in count space through simulation-free training of conditional transition rates, allowing transport between arbitrary count-distributed source and target populations. In simulation, count-FM variants achieve strong sample quality while using substantially fewer parameters. We further apply count-FM to scRNA-seq and neural spike-train data for unconditional generation, transport, and conditional generation. Across these tasks, count-FM yields improved sample quality, greater modeling efficiency, and interpretable transport paths.
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Machine Learning · Cross-listed from physics.comp-ph

Physics-Informed Reduced-Order Operator Learning for Hyperelasticity in Continuum Micromechanics

Hamidreza Eivazi and Henning Wessels

Physics-informed operator learning is an attractive candidate for surrogate modeling of microstructures, especially in multiscale finite-element simulations. Its practical use, however, is often limited by the high cost of loss evaluation. We address this bottleneck by combining the Equilibrium Neural Operator (EquiNO) with the QR-based discrete empirical interpolation method (Q-DEIM). EquiNO learns only the modal coefficients of reduced displacement-fluctuation and first Piola-Kirchhoff stress representations built from periodic and divergence-free bases, thereby enforcing periodicity and mechanical equilibrium by construction. Q-DEIM then identifies a small set of spatial points through a column-pivoted QR factorization of the stress basis and restricts constitutive evaluations during training to these points alone. This makes full-batch second-order optimization practical for three-dimensional representative volume elements (RVEs). Homogenized first Piola-Kirchhoff stresses are recovered directly from the offline-averaged reduced stress modes, without the need to reconstruct the full stress field at inference time. We validate the framework on two three-dimensional finite-strain hyperelastic RVEs. Q-DEIM reduces the per-step training cost by roughly three orders of magnitude relative to full-field loss evaluation, while reduced homogenization achieves speed-up factors of order $10^3$ to $10^4$ over direct full-field computations. Despite relying on only a small number of offline snapshot loading paths for basis construction, the method accurately interpolates and extrapolates both microscopic stress fields and homogenized stresses, with prediction quality improving systematically as more snapshots are added.
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Machine Learning

Intelligent Truck Matching in Full Truckload Shipments using Ping2Hex approach

Srinivas Kumar Ramdas, Jose Mathew, Ankit Singh Chauhan et al. (+3 more)

Accurate truck-to-shipment matching using GPS data is foundational for full truckload supply chain visibility, enabling real-time tracking and accurate estimated time of arrival (ETA) predictions. However, missing or corrupted vehicle identifiers prevent traditional matching approaches, leaving shipments without visibility. This paper presents Intelligent Truck Matching (ITM) 2.0, a machine learning system that addresses this critical gap by formulating matching as a probabilistic ranking problem. Our approach leverages Uber H3 hexagonal spatial indexing to discretize GPS pings into route similarity features, combined with temporal information, then applies LightGBM gradient boosting with threshold-based post-processing. Through rigorous evaluation including offline model selection (SVM, XGBoost, LightGBM), comprehensive ablation studies, and production shadow testing, we demonstrate substantial gains over rule-based baselines. ITM 2.0 achieves 26 percentage point precision improvement in North America and 14 points in Europe, while doubling coverage. Deployed in production at Project44 handling full truckload shipments, the system demonstrates robustness to geocoding errors up to 1 km, multiple candidate trucks, and sparse pings.
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All authors Srinivas Kumar Ramdas, Jose Mathew, Ankit Singh Chauhan, Dinesh Rajkumar, Aravind Manoj, Mohit Goel

Machine Learning

Drifting Field Policy: A One-Step Generative Policy via Wasserstein Gradient Flow

Juil Koo, Mingue Park, Jiwon Choi et al. (+2 more)

We propose Drifting Field Policy (DFP), a non-ODE one-step generative policy built on the drifting model paradigm. We frame the policy update as a reverse-KL Wasserstein-2 gradient flow toward a soft target policy, so that each DFP update corresponds to a gradient step in probability space. By construction, this gradient is decomposed into an ascent toward higher action-value regions and a score matching with the anchor policy as a trust region. We further derive a simple, tractable surrogate of the otherwise intractable update loss, akin to behavior cloning on top-K critic-selected actions. We find empirically that this mechanism uniquely benefits the drifting backbone owing to its non-ODE parameterization. With one-step inference, DFP achieves state-of-the-art performance on several manipulation tasks across Robomimic and OGBench, outperforming ODE-based policies.
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All authors Juil Koo, Mingue Park, Jiwon Choi, Yunhong Min, Minhyuk Sung

Machine Learning

Curated Synthetic Data Doesn't Have to Collapse: A Theoretical Study of Generative Retraining with Pluralistic Preferences

Ali Falahati, Mohammad Mohammadi Amiri, Kate Larson et al. (+1 more)

Recursive retraining of generative models poses a critical representation challenge: when synthetic outputs are curated based on a fixed reward signal, the model tends to collapse onto a narrow set of outputs that over-optimize that objective. Prior work suggests that such collapse is unavoidable without adding real data into the mix. We revisit this conclusion from an alignment perspective and show that collapse can be mitigated through curation based on multiple reward functions. We formalize the dynamics of recursive training under heterogeneous preferences and prove that, under certain conditions, the model converges to a stable distribution that allocates probability mass across competing high-reward regions. The limiting distribution preserves diversity and provably satisfies a weighted Nash bargaining solution, offering a formal interpretation of value aggregation in synthetic retraining loops.
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All authors Ali Falahati, Mohammad Mohammadi Amiri, Kate Larson, Lukasz Golab

Machine Learning · Cross-listed from cs.CL

Memory-Efficient Looped Transformer: Decoupling Compute from Memory in Looped Language Models

Victor Conchello Vendrell, Arnau Padres Masdemont, Niccolò Grillo et al. (+3 more)

Recurrent LLM architectures have emerged as a promising approach for improving reasoning, as they enable multi-step computation in the embedding space without generating intermediate tokens. Models such as Ouro perform reasoning by iteratively updating internal representations while retaining a standard Key-Value (KV) cache across iterations, causing memory consumption to grow linearly with reasoning depth. Consequently, increasing the number of reasoning iterations can lead to prohibitive memory usage, limiting the practical scalability of such architectures. In this work, we propose Memory-Efficient Looped Transformer (MELT), a novel architecture that decouples reasoning depth from memory consumption. Instead of using a standard KV cache per layer and loop, MELT maintains a single KV cache per layer that is shared across reasoning loops. This cache is updated over time via a learnable gating mechanism. To enable stable and efficient training under this architecture, we propose to train MELT using chunk-wise training in a two phase procedure: interpolated transition, followed by attention-aligned distillation, both from the LoopLM starting model to MELT. Empirically, we show that MELT models fine-tuned from pretrained Ouro parameters outperform standard LLMs of comparable size, while maintaining a memory footprint comparable to those models and dramatically smaller than Ouro's. Overall, MELT achieves constant-memory iterative reasoning without sacrificing LoopLM performance, using only a lightweight post-training procedure.
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All authors Victor Conchello Vendrell, Arnau Padres Masdemont, Niccolò Grillo, Jordi Ros-Giralt, Arash Behboodi, Fabio Valerio Massoli

Machine Learning

An Efficient Hybrid Sparse Attention with CPU-GPU Parallelism for Long-Context Inference

Feiyu Yao, Zhixiong Niu, Xiaqing Li et al. (+3 more)

Long-context inference increasingly operates over CPU-resident KV caches, either because decoding-time KV states exceed GPU memory capacity or because disaggregated prefill-decode systems place KV data in host memory. Although block-sparse attention reduces attention cost in this setting, sparsity alone is insufficient for end-to-end efficiency. GPU-only designs remain constrained by PCIe bandwidth and metadata memory overhead, while CPU-GPU hybrid designs still suffer from substantial GPU idle time and bottlenecks in CPU-side top-k selection and sparse attention computation. Fluxion is built on three key insights: output-aware KV budgeting, head-specific and granularity-aware sparse configuration, and cross-device coordinated execution for sparse attention over CPU-resident KV caches. Guided by these insights, Fluxion combines a lightweight head-property predictor, a granularity-budget selector, and a priority-based scheduler to jointly optimize budget allocation, sparse configuration, and CPU-GPU execution overlap. This co-design enables hybrid sparse attention to achieve both accuracy and system efficiency in long-context inference. Across 2 models, 3 benchmarks, and 40 tasks, Fluxion preserves quality well – the worst average degradation is only -0.26 relative to FULL, while delivering 1.5$\times$-3.7$\times$ speedup over the strongest fixed sparse hybrid baseline, whose KV budget is only 0.05.
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All authors Feiyu Yao, Zhixiong Niu, Xiaqing Li, Yongqiang Xiong, Juan Fang, Qian Wang

Machine Learning

Bayesian Fine-tuning in Projected Subspaces

Viktar Dubovik, Patryk Marszałek, Jacek Tabor et al. (+1 more)

Low-Rank Adaptation (LoRA) enables parameter-efficient fine-tuning of large models by decomposing weight updates into low-rank matrices, significantly reducing storage and computational overhead. While effective, standard LoRA lacks mechanisms for uncertainty quantification, leading to overconfident and poorly calibrated models. Bayesian variants of LoRA address this limitation, but at the cost of a significantly increased number of trainable parameters, partially offsetting the original efficiency gains. Additionally, these models are harder to train and may suffer from unstable convergence. In this work, we propose a novel framework for parameter-efficient Bayesian fine-tuning, demonstrating that effective uncertainty quantification can be achieved in very low-dimensional parameter spaces. The proposed method achieves strong performance with improved calibration and generalization while maintaining computational efficiency. Our empirical findings show that, with the appropriate projection of the weight space uncertainty can be effectively modeled in a low-dimensional space, and weight covariances exhibit low ranks.
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All authors Viktar Dubovik, Patryk Marszałek, Jacek Tabor, Tomasz Kuśmierczyk

Machine Learning

Future Validity is the Missing Statistic: From Impossibility to $\Phi$-Estimation for Grammar-Faithful Speculative Decoding

Wenhua Nie, Zijie Meng, Kun Zou et al. (+5 more)

Grammar-constrained generation is often combined with local vocabulary masking and speculative decoding, but the resulting sampling law is not the grammar-conditional distribution users usually intend. We show that any speculative decoder with local mask access, Leviathan rejection, and rollback soundness samples from the locally projected distribution $\mu^{\mathrm{proj}}$ rather than the grammar-conditional distribution $\mu^\star$. This extends the GAD impossibility result to speculative decoding; on Dyck grammars with Qwen3-8B, the total-variation gap can reach 0.996. We identify the future-validity function $\Phi_t(y)=\Pr_p[\mathrm{valid\ completion}\mid y]$ as the missing correction statistic. The target distribution is a Doob transform of the base model with $h=\Phi$, while local masking corresponds to setting $h$ to one. With exact $\Phi$, our oracle decoder FVO-Spec samples exactly from $\mu^\star$; with approximate $\Phi$, we bound the resulting total-variation error. Because exact future validity is hard for general context-free grammars, we evaluate estimator hierarchies on tractable Dyck and finite JSON languages. OneStep reduces Dyck TV by 14% with under 1% throughput overhead, exact dynamic programming reduces it by 97%, and finite-language correction closes JSON gaps to numerical precision. All fidelity claims are scoped to enumerable grammars and token tries.
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All authors Wenhua Nie, Zijie Meng, Kun Zou, Zheng Lin, Ziwei Li, Haoran Zheng, Jyh-Shing Roger Jang, Hao Zhang

Machine Learning

Toward Better Geometric Representations for Molecule Generative Models

Shaoheng Yan, Zian Li, Cai Zhou et al. (+3 more)

Geometric representation-conditioned molecule generation provides an effective paradigm that decouples molecule representation modeling from structure generation. By decoupling molecule generation into two stages-first generating a meaningful molecule representation, and then generating a 3D molecule conditioned on this representation-the efficiency and quality of the generation process can be significantly enhanced. However, its effectiveness is fundamentally limited by the quality of the representation space: pretrained molecular encoders, such as UniMol, produce representations that are non-smooth and not fully exploited during the generative training process. In this work, we propose LENSEs, a framework that better exploits the potential of molecule representations in representation-conditioned generation methods. In particular, LENSEs introduces three complementary mechanisms: (1) a representation head, simultaneously trained during generative tasks, that extracts multi-level representations from the pretrained encoder; (2) a molecule perceptual loss that optimizes the generator in a semantic-informative representation space; and (3) a node-level representation alignment (REPA) loss that explicitly aligns the generator's hidden states with encoder representations, reducing the semantic gap between pretraining and generation. We demonstrate the effectiveness of these improvements through extensive molecule generation tasks. Specifically, on the challenging molecule generation dataset GEOM-DRUG, LENSEs achieves 97.28% validity and 98.51% molecule stability, surpassing existing advanced methods. Further analyses through Lipschitz constant reduction (4.6x) and QM9 probing tasks also demonstrate the smoother, more informative refined representations, establishing generative training with alignment objectives as a potential pretraining paradigm for molecular encoders.
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All authors Shaoheng Yan, Zian Li, Cai Zhou, Qiaojing Huang, Kai Liu, Muhan Zhang

Machine Learning

Fortifying Time Series: DTW-Certified Robust Anomaly Detection

Shijie Liu, Tansu Alpcan, Christopher Leckie et al. (+1 more)

Time-series anomaly detection is critical for ensuring safety in high-stakes applications, where robustness is a fundamental requirement rather than a mere performance metric. Addressing the vulnerability of these systems to adversarial manipulation is therefore essential. Existing defenses are largely heuristic or provide certified robustness only under $\ell_p$-norm constraints, which are incompatible with time-series data. In particular, $\ell_p$-norm fails to capture the intrinsic temporal structure in time series, causing small temporal distortions to significantly alter the $\ell_p$-norm measures. Instead, the similarity metric Dynamic Time Warping (DTW) is more suitable and widely adopted in the time-series domain, as DTW accounts for temporal alignment and remains robust to temporal variations. To date, however, there has been no certifiable robustness result in this metric that provides guarantees. In this work, we introduce the first DTW-certified robust defense in time-series anomaly detection by adapting the randomized smoothing paradigm. We develop this certificate by bridging the $\ell_p$-norm to DTW distance through a lower-bound transformation. Extensive experiments across various datasets and models validate the effectiveness and practicality of our theoretical approach. Results demonstrate significantly improved performance, e.g., up to 18.7% in F1-score under DTW-based adversarial attacks compared to traditional certified models.
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All authors Shijie Liu, Tansu Alpcan, Christopher Leckie, Sarah Erfani

Machine Learning

Gradient Starvation in Binary-Reward GRPO: Why Group-Mean Centering Fails and Why the Simplest Fix Works

Wenhua Nie, Jianan Wu, Junlin Liu et al. (+6 more)

Group Relative Policy Optimization (GRPO) is a standard algorithm for reinforcement learning from verifiable rewards, but its group-mean-centered advantage can fail under binary rewards. The failure mode is gradient starvation: when every response in a group is correct or every response is wrong, the centered advantage is exactly zero and the policy receives no learning signal. We prove that the true degeneracy rate always exceeds the i.i.d. Bernoulli prediction by Jensen's inequality, and observe a 0.69 degeneracy rate at group size four in logged Qwen3.5-9B GSM8K training. We then show that the fixed-reference Sign advantage, $A=2r-1$, performs pass@$G$ failure descent by increasing the probability that at least one sample in the group succeeds. On the full GSM8K test set across seven seeds, Sign reaches 73.8% accuracy versus 28.4% for standard normalized group-mean DrGRPO at group size four, a 45.4 point gain with $p<0.0001$. The effect is directionally consistent on Llama-3.1-8B and positive but underpowered on a MATH-500 transfer check. Pass@$k$ analysis indicates that the main benefit is search compression rather than large capacity expansion, aligning the empirical gains with recent RLVR ceiling observations.
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All authors Wenhua Nie, Jianan Wu, Junlin Liu, Ziwei Li, Zheng Lin, Zhang Zijian, Yilong Fan, Haoran Zheng, Jyh-Shing Roger Jang

Machine Learning

The Coupling Tax: How Shared Token Budgets Undermine Visible Chain-of-Thought Under Fixed Output Limits

Wenhua Nie, Junlin Liu, Jianan Wu et al. (+5 more)

Chain-of-thought reasoning is often treated as a monotone way to improve language-model accuracy by letting a model think longer. We identify a countervailing effect, the coupling tax: when reasoning traces and final answers share one output-token budget, long traces can crowd out the answer they are meant to support. Across GSM8K, MATH-500, and five BIG-Bench Hard tasks with Qwen3 models at three scales, non-thinking mode matches or outperforms thinking mode on GSM8K and MATH-500 at every budget up to 2048 tokens, while harder tasks shift the crossover to larger budgets. We derive a truncation-waste decomposition, $\mathrm{Acc}_{\mathrm{think}}(b)=\alpha_c F_L(b)+\alpha_t(1-F_L(b))$, that predicts this crossover from chain-length and accuracy statistics and explains inverse scaling within the Qwen family. A DeepSeek-R1-Distill-Llama-8B replication shows the same pattern under a different thinking interface. As a mitigation, split-budget generation decouples reasoning and answer budgets; on full MATH-500, IRIS reaches 74.0% accuracy, a strengthened extraction variant reaches 78.8%, and a fixed non-oracle SC+IRIS gate reaches 83.6%. The results show that test-time reasoning should be evaluated as a budget-allocation problem, not only as a question of whether longer traces are available.
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All authors Wenhua Nie, Junlin Liu, Jianan Wu, Zijie Meng, Yilong Fan, Zhang Zijian, Haoran Zheng, Jyh-Shing Roger Jang

Machine Learning

Structured Coupling for Flow Matching

Xavier Sumba, Carles Balsells-Rodas and Yingzhen Li

Standard flow matching scales well but typically relies on an unstructured source distribution, limiting its ability to learn interpretable latent structure. Latent-variable models, by contrast, capture structure but often sacrifice generative quality. We bridge this gap by proposing Structured Coupling for Flow Matching (SCFM), a cooperative framework that augments flow matching with structured latent representation learning. By introducing structured latent variables and exogenous noise into the source, SCFM jointly learns a structured prior (via latent variable modeling) and a continuous transport map (via flow matching). It uses a shared time-dependent recognition network for both latent variable model variational inference and intermediate-time flow velocity estimation. This yields a structurally informed yet unconditional, simulation-free flow model, where the latent variable model can also assist flow sampling. Empirically, SCFM facilitates unsupervised latent representation learning for clustering, disentanglement and downstream tasks, while remaining competitive with flow matching in sample quality, showing that meaningful structure can be learned without sacrificing generative fidelity.
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Machine Learning · Cross-listed from cs.AI

FactoryBench: Evaluating Industrial Machine Understanding

Yanis Merzouki, Coral Izquierdo, Matei Ignuta-Ciuncanu et al. (+8 more)

We introduce FactoryBench, a benchmark for evaluating time-series models and LLMs on machine understanding over industrial robotic telemetry. Q&A pairs are organized along four causal levels (state, intervention, counterfactual, decision) instantiating Pearl's ladder of causation, and span five answer formats: four structured formats are scored deterministically and free-form answers are scored by an LLM-as-judge voting protocol. We propose a scalable Q&A generation framework built around structured question templates, present FactoryWave (a dense, multitask, multivariate sensor dataset collected from a UR3 cobot and a KUKA KR10 industrial arm), and construct FactoryBench as a large-scale benchmark of over 70k Q&A items grounded in roughly 15k normalized episodes from FactoryWave, AURSAD, and voraus-AD. Zero-shot evaluation of six frontier LLMs shows that no model exceeds 50% on structured levels or 18% on decision-making, revealing a wide gap between current models and operational machine understanding.
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All authors Yanis Merzouki, Coral Izquierdo, Matei Ignuta-Ciuncanu, Marcos Gomez-Bracamonte, Riccardo Maggioni, Alessandro Lombardi, Camilla Mazzoleni, Federico Martelli, Balazs Gunther, Jonas Petersen, Philipp Petersen

Machine Learning · Cross-listed from cs.GT

Differentially Private Auditing Under Strategic Response

Florian A. D. Burnat

Regulatory audits of AI systems increasingly rely on differential privacy (DP) to protect training data and model internals. We study audit design when the audited developer can strategically respond to the privacy-constrained audit interface. We formalize privacy-constrained auditing as a bilevel Stackelberg game, in which an auditor commits to a query policy and DP budget allocation across harm dimensions, and a strategic developer reallocates mitigation efforts in response. We introduce the welfare-weighted under-detection gap $B_w$, the welfare-weighted true residual harm the audit fails to detect at the developer's strategic best response, and prove that naive DP auditing (uniform or harm-proportional allocation) induces a strictly larger $B_w$ than any non-strategic mitigation baseline whenever effective detectability is heterogeneous, the welfare weights are not comonotone with detectability, and the developer's optimum is interior. We characterize the optimal auditor allocation as a four-factor balance of welfare weight, audit miss-probability, detectability elasticity, and mitigation-cost curvature, and provide a single-level reformulation of the bilevel problem via the developer's KKT system. We propose Strategic Private Audit Design (SPAD), a projected-gradient algorithm with hypergradients computed through the developer's best response.
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Machine Learning · Cross-listed from stat.ML

Debiased Counterfactual Generation via Flow Matching from Observations

Hugh Dance, Johnny Xi, Peter Orbanz et al. (+1 more)

Estimating counterfactual distributions under interventions is central to treatment risk assessment and counterfactual generation tasks. Existing approaches model the counterfactual distribution as a standalone generative target, without exploiting its relationship to the observational data. In this work, we show that under standard assumptions, observational and counterfactual outcome distributions are tightly linked: they have identical support and tail behavior, remain statistically close under weak confounding, and share any features of high-dimensional outcomes which are invariant to confounders. These properties motivate learning counterfactual distributions not from scratch, but via a deconfounding flow from the observational distribution. We formulate this problem via flow-matching and derive a semiparametrically efficient estimator based on a novel efficient influence function correction. We subsequently extend our estimator to target minimal-energy flows in high-dimensions, which we show can be especially simple targets between observational and counterfactual distributions. In experiments, deconfounding flows outperform existing debiased counterfactual distribution estimators, while also mitigating known failure modes of flow-based methods.
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All authors Hugh Dance, Johnny Xi, Peter Orbanz, Benjamin Bloem-Reddy

Machine Learning · Cross-listed from cs.GT

Quotient Semivalues for False-Name-Resistant Data Attribution

Florian A. D. Burnat and Brittany I. Davidson

Data valuation methods allocate payments and audit training data's contribution to machine-learning pipelines; however, they often assume passive contributors. In reality, contributors can split datasets across pseudonymous identities, duplicate high-value examples, create near-duplicates, or launder synthetic variants to inflate their share. We formalize this as false-name manipulation in ML data attribution. Our main construction is the quotient semivalue mechanism: compute Shapley-, Banzhaf-, or Beta-style values over evidence-backed attribution clusters instead of raw identities, using a canonical-representative operator to absorb within-cluster duplication. We prove an impossibility: on a fixed monotone data-value game, exact Shapley-fair attribution over reported identities is incompatible with unrestricted false-name-proofness, even on binary-valued instances, and characterize the split-gain of a general semivalue on a unanimity counter-example. The mechanism is exactly false-name-proof under two structural conditions: false-name-neutral within-cluster allocation and quotient-stable manipulations. Under imperfect provenance, when these conditions hold approximately, manipulation gain and fairness loss are bounded by three measurable quantities: escaped-cluster mass, value-estimation error, and clustering distance. We instantiate the mechanisms in DataMarket-Gym, a benchmark for attribution under strategic provider attacks. On synthetic classification tasks, quotient semivalues with example-level evidence reduce manipulation gain on duplicate and near-duplicate Sybil attacks from $1.74$ under baseline Shapley to $0.96$, near the honest level. The cosine-threshold and (false-merge, false-split) rate sweeps trace the corresponding fairness–Sybil frontier.
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Machine Learning

Direction-Preserving Number Representations

Bardia Zadeh and George A. Constantinides

Low-precision number formats are widely used in modern machine learning systems due to their efficiency. Accurate direction representation is key to the accuracy of vector operations. This work precisely explores the extent to which the direction of a vector can be represented by selecting its scalar elements from a common finite alphabet of a given size. This is standard practice in machine learning, where low-precision significands may be narrow-width floating-point or integer values. A geometric framework is introduced for analyzing the directional coverage of such product-structured codes. This work analytically quantifies the suboptimality gap between such product-structured codes and spherical codes for the vector as a whole, in both low and asymptotically high dimensions. Furthermore, within the product code class, it is proven that the standard formats of two's complement, fixed-point, and floating-point are suboptimal, again with quantified gap, pointing to the potential to develop new scalar number formats. Such scalar alphabets are numerically optimized across multiple block dimensions for directional coverage, including the dimension used in NVIDIA's NVFP4 format. Experimental results are presented comparing the performance of standard formats and the optimized alphabet. We find that for four bits, NVIDIA's choice of E2M1 closely approximates the optimized alphabet, providing a geometric explanation for its strong performance in low-precision machine learning workloads and an analytical understanding of the link between that superiority and block size. We provide open-source formal proofs in Lean for the theorems in this work, along with the experimental code and the optimized alphabets obtained.
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Machine Learning

Stochastic Transition-Map Distillation for Fast Probabilistic Inference

George Rapakoulias, Peter Garud, Lingjiong Zhu et al. (+1 more)

Diffusion models achieve strong generation quality, diversity, and distribution coverage, but their performance often comes with expensive inference. In this work, we propose Stochastic Transition-Map Distillation (STMD), a teacher-free framework for accelerating diffusion model inference while preserving probabilistic sample generation. In contrast to score-based diffusion models, whose denoising parametrization models the mean of the posterior distribution, STMD distills the full transition map associated with the sampling stochastic differential equation (SDE). We parameterize these SDE transitions with a conditional Mean Flow model, yielding a one- or few-step stochastic sampler that retains the transition structure of the underlying diffusion process. This perspective is especially useful for downstream tasks that require stochastic inference, such as diffusion posterior sampling, inverse problems, and energy-based fine-tuning. Compared to recent distillation methods, STMD requires no pretrained teacher, bi-level optimization, or trajectory simulation and caching, enabling efficient and scalable training. We derive convergence bounds for our method in the Wasserstein distance, providing a strong theoretical foundation for our approach, and validate STMD on various image generation examples on the MNIST, CIFAR-10, and CelebA datasets.
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All authors George Rapakoulias, Peter Garud, Lingjiong Zhu, Panagiotis Tsiotras

Machine Learning · Cross-listed from stat.ML

Reliable Chain-of-Thought via Prefix Consistency

Naoto Iwase, Yuki Ichihara, Mohammad Atif Quamar et al. (+1 more)

Large language models often improve accuracy on reasoning tasks by sampling multiple chain-of-thought (CoT) traces and aggregating them with majority voting, a test-time technique called self-consistency. When we truncate a CoT partway through and regenerate the remainder, we observe that traces with correct answers reproduce their original answer more often than traces with wrong answers. We use this difference as a reliability signal, prefix consistency, that weights each candidate answer by how often it reappears under regeneration. It requires no access to token log-probabilities or self-rating prompts. Across five reasoning models and four math and science benchmarks, prefix consistency is the best correctness predictor in most settings, and reweighting votes by this signal reaches the plateau accuracy of majority voting with up to $21\times$ fewer tokens (median $4.6\times$). Our code is available at https://github.com/naoto-iwase/prefix-consistency.
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All authors Naoto Iwase, Yuki Ichihara, Mohammad Atif Quamar, Junpei Komiyama

Machine Learning

Learning Large-Scale Modular Addition with an Auxiliary Modulus

Hanato Kikuchi, Ryosuke Masuya, Kazuhiko Kawamoto et al. (+1 more)

Learning parity functions, more general modular addition, is a challenging machine learning task due to its input sensitivity. A recent study substantially scaled modular addition learning in both the number of summands and the modulus. Its key idea is to increase zeros in training sequences, reducing the effective number of summands and thus controlling training difficulty; however, this induces covariate shift between training and test input distributions. This study theoretically and empirically analyzes this side effect and proposes a covariate-shift-free method for modular addition. Specifically, we introduce an auxiliary modulus $Kq$ during training, which reduces wrap-around frequency and problem difficulty while preserving the same input distribution across training and testing. Experiments show strong scalability and sample efficiency: even for large input length $N$, large modulus $q$, and small datasets – where the sparse method fails to learn – our method achieves equal or better match accuracy and relaxed $\tau$-accuracy. For example, at $N=64$ and $q=974269$, our method trained on 100K samples achieves $97.0\%$ $\tau$-accuracy at $\tau=0.05$, while the sparse method achieves only $9.5\%$ with the same data size and $93.9\%$ even when extended to 1M samples.
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All authors Hanato Kikuchi, Ryosuke Masuya, Kazuhiko Kawamoto, Hiroshi Kera

Machine Learning · Cross-listed from cs.CL

MAVEN: Multi-Agent Verification-Elaboration Network with In-Step Epistemic Auditing

Yinsheng Yao, Jiehao Tang, Zhaozhen Yang et al. (+1 more)

While explicit reasoning trajectories enhance model interpretability, existing paradigms often rely on monolithic chains that lack intermediate verification, allowing early errors to cascade unchecked. This lack of modularity impedes granular auditing and compromises the epistemic trust required for high-stakes applications. We propose MAVEN (Multi-Agent Verification-Elaboration Network with In-Step Epistemic Auditing), a blackboard-inspired framework designed to transform LLMs into deliberate reasoners through explicit role-decoupling. At its core, MAVEN operationalizes an adversarial Skeptic-Researcher-Judge loop, simulating expert deliberation by functionally separating logical defense from factual grounding. Experiments on OpenBookQA, TruthfulQA, HALUEVAL and StrategyQA benchmarks demonstrate that MAVEN delivers superior reasoning quality across four fine-grained metrics. Notably, MAVEN consistently outperforms latent reasoning models such as GEMINI-3.1-Pro and consensus-based baselines (e.g., ReConcile) by generating explicitly structured, modular, and verifiable deliberation trajectories, rather than relying on implicit internal states or post-hoc consensus. Moreover, comprehensive evaluations confirm that MAVEN is fully model-agnostic, serving as a strong and transferable reasoning booster that yields substantial performance improvements across diverse backbone models.
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All authors Yinsheng Yao, Jiehao Tang, Zhaozhen Yang, Dawei Cheng

Machine Learning · Cross-listed from cs.AI

Learning to Communicate Locally for Large-Scale Multi-Agent Pathfinding

Valeriy Vyaltsev, Alsu Sagirova, Anton Andreychuk et al. (+5 more)

Multi-agent pathfinding (MAPF) is a widely used abstraction for multi-robot trajectory planning problems, where multiple homogeneous agents move simultaneously within a shared environment. Although solving MAPF optimally is NP-hard, scalable and efficient solvers are critical for real-world applications such as logistics and search-and-rescue. To this end, the research community has proposed various decentralized suboptimal MAPF solvers that leverage machine learning. Such methods frame MAPF (from a single agent perspective) as a Dec-POMDP where at each time step an agent has to decide an action based on the local observation and typically solve the problem via reinforcement learning or imitation learning. We follow the same approach but additionally introduce a learnable communication module tailored to enhance cooperation between agents via efficient feature sharing. We present the Local Communication for Multi-agent Pathfinding (LC-MAPF), a generalizable pre-trained model that applies multi-round communication between neighboring agents to exchange information and improve their coordination. Our experiments show that the introduced method outperforms the existing learning-based MAPF solvers, including IL and RL-based approaches, across diverse metrics in a diverse range of (unseen) test scenarios. Remarkably, the introduced communication mechanism does not compromise LC-MAPF's scalability, a common bottleneck for communication-based MAPF solvers.
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All authors Valeriy Vyaltsev, Alsu Sagirova, Anton Andreychuk, Oleg Bulichev, Yuri Kuratov, Konstantin Yakovlev, Aleksandr Panov, Alexey Skrynnik

Machine Learning · Cross-listed from math.OC

Robust stochastic first order methods in heavy-tailed noise via medoid mini-batch gradient sampling

Manojlo Vukovic and Dusan Jakovetic

We consider a first order stochastic optimization framework where, at each iteration, $K$ independent identically distributed (i.i.d.) data point samples are drawn, based on which stochastic gradients can be queried. We allow gradient noise to be heavy-tailed, with possibly infinite variances. For the considered heavy-tailed setting, many algorithmic variants have recently been proposed based on gradient clipping or other nonlinear operators (e.g., normalization) applied over noisy gradients. In this paper, we take an alternative approach and propose a novel stochastic first order method dubbed Robust Stochastic Gradient Descent with medoid mini-batch gradient sampling, R-SGD-Mini for short. The core idea of R-SGD-Mini is to split the $K$-sized data batch into $M$ distinct data chunks, form for each chunk the stochastic gradient, and update the solution estimate with respect to the stochastic gradient direction of the chunk that is medoid of gradients of all data-chunks. Under a general class of symmetric heavy-tailed gradient noises and a standard non-convex setting, we establish explicit bounds on the expected time-averaged squared gradient norm. More precisely, we show that the latter quantity converges at rate $\mathcal{O}(T^{-1})$ to a small neighborhood of zero; we explicitly characterize this neighborhood in terms of noise and algorithm's parameters. Moreover, if the time horizon is known in advance, we establish the rate of $\mathcal{O}(T^{-\frac{1}{2}}).$ Furthermore, when clipping is incorporated, we obtain convergence guaranties in the high-probability sense and recover the same rate. Experimental results indicate that R-SGD-Mini and its clipped variant consistently perform favorably compared to SGD, clipped SGD and Median-of-Means based methods.
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Machine Learning · Cross-listed from cs.CL

Post-training makes large language models less human-like

Marcel Binz, Elif Akata, Abdullah Almaatouq et al. (+76 more)

Large language models (LLMs) are increasingly used as surrogates for human participants, but it remains unclear which models best capture human behavior and why. To address this, we introduce Psych-201, a novel dataset that enables us to measure behavioral alignment at scale. We find that post-training – the stage that turns base models into useful assistants – consistently reduces alignment with human behavior across model families, sizes, and objectives. Moreover, this misalignment widens in newer model generations even as base models continue to improve. Finally, we find that persona-induction – a popular technique for eliciting human-like behavior by conditioning models on participant-specific information – does not improve predictions at the level of individuals. Taken together, our results suggest that the very processes that are currently employed to turn LLMs into useful assistants also make them less accurate models of human behavior.
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All authors Marcel Binz, Elif Akata, Abdullah Almaatouq, Mohammed Alsobay, Oleksii Ariasov, Franziska Brändle, David Broska, Jason W. Burton, Nuno Busch, Frederick Callaway, Vanessa Cheung, Brian Christian, Julian Coda-Forno, Can Demircan, Vittoria Dentella, Maria K. Eckstein, Noémi Éltető, Michael Franke, Thomas L. Griffiths, Fritz Günther, Susanne Haridi, Sebastian Hellmann, Stefan Herytash, Linus Hof, Eleanor Holton, Isabelle Hoxha, Zak Hussain, Akshay Jagadish, Elif Kara, Valentin Kriegmair, Evelina Leivada, Li Ji-An, Tobias Ludwig, Maximilian Maier, Marcelo G. Mattar, Marvin Mathony, Alireza Modirshanechi, Robin Na, Mariia Nadverniuk, Antonios Nasioulas, Surabhi S. Nath, Helen Niemeyer, Kate Nussenbaum, Sebastian Olschewski, Thorsten Pachur, Stefano Palminteri, Aliona Petrenco, Camille V. Phaneuf-Hadd, Angelo Pirrone, Manuel Rausch, Laura Raveling, Shashank Reddy, Milena Rmus, Evan M. Russek, Tankred Saanum, Kai Sandbrink, Louis Schiekiera, Johannes A. Schubert, Luca M. Schulze Buschoff, Nishad Singhi, Leah H. Somerville, Mikhail S. Spektor, Xin Sui, Christopher Summerfield, Mirko Thalmann, Anna I. Thoma, Taisiia Tikhomirova, Vuong Truong, Polina Tsvilodub, Konstantinos Voudouris, Kristin Witte, Shuchen Wu, Dirk U. Wulff, Hua-Dong Xiong, Songlin Xu, Lance Ying, Xinyu Zhang, Jian-Qiao Zhu, Eric Schulz

Machine Learning · Cross-listed from cs.CL

Safe, or Simply Incapable? Rethinking Safety Evaluation for Phone-Use Agents

Zhengyang Tang, Yi Zhang, Chenxin Li et al. (+18 more)

When a phone-use agent avoids harm, does that show safety, or simply inability to act? Existing evaluations often cannot tell. A harmful outcome may be avoided because the agent recognized the risk and chose the safe action, or because it failed to understand the screen or execute any relevant action at all. These cases have different causes and call for different fixes, yet current benchmarks often merge them under task success, refusal, or final harmful outcome. We address this problem with PhoneSafety, a benchmark of 700 safety-critical moments drawn from real phone interactions across more than 130 apps. Each instance isolates the next decision at a risky moment and asks a simple question: does the model take the safe action, take the unsafe action, or fail to do anything useful? We evaluate eight representative phone-use agents under this framework. Our results reveal two main patterns. First, stronger general phone-use ability does not reliably imply safer choices at risky moments. Models that perform better on ordinary app tasks are not always the ones that behave more safely when the next action matters. Second, failures to do anything useful behave like a capability signal rather than a safety signal: they track broader phone-use performance and increase when visual input is removed. Across models, failures split into two recurring patterns: unsafe choices in settings where the model can act but chooses wrongly, and inability to act in more visually and operationally demanding screens. Overall, a harmless outcome is not enough to count as evidence of safety. Evaluating phone-use agents requires separating unsafe judgment from inability to act. Code and public data: \url{https://github.com/tangzhy/PhoneSafety}.
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All authors Zhengyang Tang, Yi Zhang, Chenxin Li, Xin Lai, Pengyuan Lyu, Yiduo Guo, Weinong Wang, Junyi Li, Yang Ding, Huawen Shen, Zhengyao Fang, Xingran Zhou, Liang Wu, Fei Tang, Sunqi Fan, Shangpin Peng, Zheng Ruan, Anran Zhang, Benyou Wang, Chengquan Zhang, Han Hu

Machine Learning

Mathematical Reasoning via Intervention-Based Time-Series Causal Discovery Using LLMs as Concept Mastery Simulators

Tsuyoshi Okita

Recent methods for improving LLM mathematical reasoning, whether through MCTS-based test-time search or causal graph-guided knowledge injection, cannot identify which concepts causally contribute to a correct answer, as the observed association may be spurious, driven by confounders such as problem difficulty. We propose CIKA (Causal Intervention for Knowledge Activation), a framework that uses the LLM itself as an interventional simulator: a prompt sets the concept state to “mastered” and the correctness change estimates the causal effect. We formalize this quantity as an Interventional Capability Probe (ICP), which diagnoses whether the LLM can use a given concept – distinct from merely possessing knowledge. Because the intervention exogenously sets the concept state independently of problem difficulty, ICP separates confounding that observational methods cannot. On 67 screened problems, the ICP of the top-ranked concept (+0.219) is significantly larger than that of the negative control (+0.039; paired $t$-test, $p < 10^{-6}$, Cohen's $d = 0.86$), confirming that the probe discriminates causally relevant concepts from irrelevant ones. Analysis of 601 Omni-MATH problems further shows that solved problems have 6.1$\times$ higher ATE than unsolved ones (0.338 vs. 0.055), confirming that ICP is predictive of problem-solving success. With a 7B-parameter LLM whose weights are entirely frozen, CIKA achieves 69.7% on the contamination-free Omni-MATH-Rule benchmark and 64.0% overall, compared to 60.5% for o1-mini, and 97.2% on GSM8K, 46–50% on AIME 2024–2026, and 46.2% on MathArena. The Causal Knowledge Activation component contributes 33.8% of correct answers on problems where the base model alone fails, demonstrating that the LLM already possessed but had not activated the requisite knowledge.
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