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Computer Science Machine Learning

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Friday 10 July

Machine Learning · Cross-listed from cs.DS

Learning Partition Trees for Nearest Neighbor Search

We study nearest neighbor search from the perspective of data-driven algorithm design: given a dataset $P \subset \mathbb{R}^d$ of size $n$ and sample access to a query distribution over $\mathbb{R}^d$, the goal is to learn a data structure optimized for queries drawn from that specific distribution. We focus on the class of balanced halfspace trees, which naturally abstracts space-partitioning frameworks like locality-sensitive hashing. Assuming Gaussian-like marginal conditions on the dataset and query distribution, we give an efficient algorithm that learns a tree achieving $o(nd)$ query time, provided that a perfect tree exists. At the core of our algorithmic approach is the balanced halfspace cut problem, where we are given a distribution over $\mathbb{R}^d \times \mathbb{R}^d$ and must find a balanced halfspace that minimizes the fraction of cut pairs. We prove that without distributional assumptions, finding the optimal balanced halfspace is NP-hard. To circumvent this computational barrier, we design an efficient improper learning algorithm: if the optimal halfspace cuts an $\alpha$ fraction of pairs, our algorithm outputs a balanced polynomial threshold function of degree $\tilde{O}(1/\varepsilon^2)$ that cuts at most an $O(\sqrt{\alpha+\varepsilon})$ fraction.
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Machine Learning · Cross-listed from quant-ph

Depth-Efficient Quantum Topological Data Analysis for Regime-Specific Detection of Financial Stress

We present, to our knowledge, the first adaptation of Pauli Correlation Encoding (PCE) to quantum topological data analysis, reformulating Betti number estimation as a depth-efficient variational optimization over a compressed qubit register. From a Takens embedding and Vietoris-Rips filtration of S&P 500 returns, we extract combinatorial Laplacians and recast null-space counting as a continuous-PCE Rayleigh-quotient minimization with variational deflation, encoding $n_k$ simplex indices into $O(n_k^{1/\kappa})$ qubits with shallow, ancilla-free circuits. Because the resulting loss is rational rather than bilinear in the correlators, the barren-plateau bound of Sciorilli et al. does not transfer; empirically the gradient variance decays only polynomially, with no exponential barren plateau, over $n=4$-$12$ qubits. The classical stage matches ripser on all 190 sliding windows (2003-2010). On the real market Laplacians ($\beta_1=1$-$22$), PCE-VQE recovers no null vector from a random start, but warm-starting from a classical null-space surrogate recovers $\beta_1$ exactly on all seven windows tested ($n_k \le 259$), placing the obstacle in the optimization landscape rather than the encoding. Chronologically split classification gives in-regime ROC AUC 0.818, but out-of-distribution evaluation on the 2020 COVID shock and 2022 rate cycle (AUC 0.009, 0.515) shows the calibration does not generalize across crisis regimes.
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Machine Learning · Cross-listed from quant-ph

When Classical Baselines Are Tuned as Carefully as the Quantum Model, Does Quantum Reservoir Computing Still Win?

Can a small quantum computer forecast a changing signal better than an ordinary classical method? Many studies say yes, but the classical methods they compare against are often left in a basic, untuned state while the quantum model is carefully optimised. We ask what happens when the classical competitor is given exactly the same care: the same size and the same amount of tuning effort. We study two popular reasons a quantum reservoir is thought to help, using exact simulations of small quantum systems (up to eleven qubits) on prediction tasks. In both cases the quantum advantage disappears once the comparison is fair. In the first, extra quantum measurements add nothing that a simple classical formula of the same size does not already provide. In the second, a feedback loop genuinely helps the quantum model, turning a useless setup into a working predictor, yet a well-tuned classical network still predicts slightly more accurately, and the gap is statistically reliable. Our point is not that quantum reservoirs can never win, but that two of their commonly cited advantages do not hold up against fair classical competitors at this scale. We provide these matched comparisons as a simple, reusable checklist for honest benchmarking. All results are fully reproducible from fixed random seeds.
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Machine Learning · Cross-listed from quant-ph

An End-to-End Hybrid Quantum-Classical Sampling Workflow for Discrete Markov Random Fields: A Reproducible Case Study

Sampling from discrete Markov random fields (MRFs) is a hard problem. We study amplitude-encoded i.i.d. sampling for small MRFs where $2^n$ target probabilities are precomputed classically. This removes quantum exponential speedup but allows a clean comparison against classical MCMC based on independent circuit samples ($\tau \approx 1$). Across 60 instances spanning five graph families (1k-step burn-in, 3k retained samples), the mean ESS ratios of Quantum to Single-Site Gibbs, Block Gibbs, Tuned-Block, and Parallel Tempering are $16.35$, $7.29$, $1.82$, and $1.79$, showing modern classical samplers substantially close this gap. Amortizing $O(2^n)$ preprocessing into wall-clock time, exact inverse-CDF sampling yields $17.7$M ESS/s versus $488$K ESS/s for the quantum sampler ($36\times$ mean rate, $153\times$ per-instance), confirming no wall-clock advantage. We characterize MCMC autocorrelation costs and benchmark amplitude-encoded state preparation at $n \in \{8,10,12\}$. An MPS scaling study ($n \le 40$) shows bond dimension $\chi=32$ achieves $F=0.721\pm0.059$ at $n=40$. Finally, a matched-budget VQC vs. MPS comparison at $n \in \{8,10,12\}$ shows VQC fidelities fall far below MPS: $(F_{\mathrm{VQC}}, F_{\mathrm{MPS}}) = (0.31, 0.99), (0.21, 0.96), (0.17, 0.88)$ at compressions $10.7\times$, $34.1\times$, and $113.8\times$.
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Machine Learning

Remembering Distinct Items, Not Tokens: A Learnable Dirichlet-Process Cache Between State-Space Models and Attention

Fixed-state sequence models compress an unbounded past into a bounded state, which caps their associative recall at roughly the state dimension; attention escapes the cap by keeping a key-value entry for every token, at quadratic compute and a cache that grows with the sequence. We study the middle ground: a sparse cache that allocates a slot only when an input is novel, so its size tracks the number of distinct items rather than the number of tokens. The allocation rule is the DP-means clustering rule, the small-variance limit of a Dirichlet-process mixture, used not as latent-variable inference but as the key-value memory operator for a deep recurrent backbone. We develop it in two forms, a static cache with a fixed concentration and a surprise-adaptive variant whose concentration follows the recent novelty rate. On a controlled associative-recall benchmark with redundancy we show that the cache matches full-attention recall while storing only the distinct items, that it dominates a fixed-budget eviction cache on the recall-versus-size frontier, and that on a state-space backbone it answers both a recall query and a long-range aggregate at the lowest memory of any model tested. The allocation is learnable end to end: a two-parameter novelty-threshold gate trained on the task loss alone recovers the rule exactly, whereas an over-parameterized gate fails, so the operative ingredient is the inductive bias rather than capacity. The evidence is a family of controlled mechanism studies at modest scale, with the distinct-items property confirmed on four real streams (recommendation, systems logs, clinical events, and insurance claims); a real-backbone, real-corpus language validation is pursued in a companion study.
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Machine Learning

Nonparametric Bayesian Inverse Reinforcement Learning with Data-Parallel Gibbs Sampling

Inverse Reinforcement Learning recovers reward functions from expert demonstrations, but standard formulations assume that all demonstrations come from a single expert. When demonstrations are pooled from multiple experts with distinct preferences, parametric methods recover an averaged reward that fits no individual expert well. We implement Nonparametric Bayesian Inverse Reinforcement Learning with a Dirichlet Process prior over reward functions, allowing the number of latent reward types to be inferred jointly with the rewards themselves. Inference uses a collapsed Gibbs sampler combining a Chinese Restaurant Process update for cluster assignments with a Metropolis-Hastings update for reward weights, and soft value iteration as the inner planning routine. We evaluate on a 10x10 ObjectWorld grid with two and three ground-truth reward types. The serial sampler recovers K=2 with Adjusted Rand Index of 1.000, substantially outperforming a Maximum Entropy IRL baseline (ARI=0.000). Extension to K=3 shows that the sampler correctly identifies the number of clusters in all runs; assignment ARI of 0.48-0.58 reflects behavioral overlap between expert types that persists across grid instantiations, revealing that reliable K=3 evaluation on ObjectWorld requires controlled object placement rather than random seeding. We further parallelize the sampler across CPU cores using Ray on HPC hardware, achieving a peak speedup of 4.79x at 8 workers, and characterize a throughput-versus-accuracy tradeoff arising from the consensus merge heuristic used during state aggregation. Code and a containerized environment are available at https://github.com/dasashreeya/np_bayes_irl.
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Machine Learning · Cross-listed from cs.CV

ShapKO: Shapley-Adaptive Modality Knockout for Robust Multimodal Learning

Multimodal medical models often degrade when inputs are missing, a common scenario in real-world clinical workflows. Separately, even when all modalities are present, modality dominance is observed during training, where optimization over-relies on a highly predictive modality and undertrains complementary sources, resulting in poor robustness under partial availability. While training-time modality knockout improves missing-modality robustness, existing approaches use static masking rates that cannot adapt to evolving modality utility during training. We introduce ShapKO (Shapley-Adaptive Modality Knockout), a dynamic training strategy that learns modality-specific knockout probabilities based on validation utility. ShapKO periodically evaluates performance across modality subsets, estimates modality importance via Shapley values, and updates masking probabilities to suppress dominant modalities more frequently. This adaptive process promotes complementary representations, while requiring no architectural modifications. We evaluate ShapKO on three datasets covering multitask clinical classification, survival prediction, and cancer detection. ShapKO consistently improves performance under modality absence and yields interpretable trajectories of learned masking behavior. Code is available at: https://github.com/sumona00/ShapKO
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All authors Nusrat Binta Nizam, Fengbei Liu, Sunwoo Kwak, Minh Nguyen, Ruining Deng, Mert R. Sabuncu

Machine Learning

Serving the Long Tail: Training-Free LLM Candidate Generation for Vacation Rental Marketplaces

Vacation rental marketplaces face a structural imbalance on the supply side: a small fraction of properties receive most user interactions, while the long tail of new, niche, and seasonal listings generates too little behavioral signal for collaborative filtering to serve effectively. At Vrbo, item-based k-nearest neighbors (IBKNN) is a core candidate generation channel, but leaves tens of thousands of properties with no candidates and produces weak neighborhoods for sparsely interacted ones. We present a training-free, LLM-based candidate generation pipeline that complements IBKNN using static property metadata alone. An off-the-shelf LLM synthesizes diverse semantic queries per property, a pre-trained text encoder embeds them, and an approximate nearest-neighbor index retrieves candidates from an 11.7M-property catalog. A Union fusion strategy merges these with IBKNN while preserving the behavioral channel's ordering, guaranteeing no degradation on well-served properties, and a downstream learning-to-rank model re-scores the fused pool. Evaluated on 1.6M focal properties, the system extends candidate coverage to tens of thousands of properties IBKNN cannot reach, delivers its largest gains on the long-tail segment where behavioral methods are weakest, and matches or beats IBKNN at every K on shared properties. A downstream learning-to-rank stage further lifts the fused pool, yielding a complete candidate generation and re-ranking stack that serves the long tail without regressing well-served properties. We additionally show that Union fusion collapses the recall gap between a 3B open-weights LLM and frontier API-based models from 27-46% to under 1%, supporting self-hosted small-model deployment at marketplace catalog scale.
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Machine Learning

Nonlinear Axiomatic Attribution for Cooperative Games

The Shapley value is a widely used concept in attribution problems, as it uniquely satisfies the axioms of linearity, consistency, equal treatment, and efficiency. Often, the inclusion AUC metric is used to evaluate the quality of player rankings, in order to identify positively participating players. However, it can be established that the Shapley value is not always reliable for this purpose. The core issue lies in its linearity: the Shapley value acts as a linear operator with an excessively large null space, which is likely to contain non-negligible perturbations that remain indistinguishable to the operator. To address this limitation, we explore the design of nonlinear axiomatic attribution methods. Inspired by the least core, which is a popular nonlinear substitute for the Shapley value, we introduce a class of nonlinear attribution methods that retain the remaining necessary axioms. Each method yields a contribution vector that is the unique optimal solution to a minimization problem, which aims to approximate utility functions as faithfully as possible. In terms of the inclusion AUC metric, our experiments demonstrate the potential effectiveness of these methods compared to Shapley value variants that relax only the efficiency axiom. Our code is available at https://github.com/watml/nonlinear-axiom.
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All authors Weida Li, Zhuanghua Liu, Yaoliang Yu, Bryan Kian Hsiang Low

Machine Learning

System-Prompt Conditioning and Hidden-State Geometry in Four Open-Weight Models: Corrections and What Survives

Versions 1 and 2 of this preprint reported that an identity-specifying system prompt leaves a geometric fingerprint in the final-layer hidden-state trajectories of four open-weight language models, and that instruction tuning moves this fingerprint from the direction to the magnitude of the hidden-state vector. An audit of their code and data found the following. The curvature statistic described as Ollivier-Ricci curvature on Euclidean k-NN graphs was a non-standard Forman-type edge statistic on graphs built from temporal and cosine k-NN edges. Its released test permuted pooled edges instead of trajectories, and the published p-values came from unreleased code. The quantity reported as the norm of the first generated state is the state at the last prompt position, from which the first output token is predicted. The generic control prompt was matched to the identity prompt in characters, not in tokens. This version corrects the methods, withdraws the regime-specific claims (one model per regime) and the direction-to-magnitude claim, and re-analyzes the data with added controls. What survives is narrower. Centroid distance, maximum mean discrepancy and a linear probe separate every pair of prompt conditions in every model, while the curvature statistic exceeds its split-half noise floor in only four of twelve comparisons. In Gemma-4-E4B-it this state has a lower norm under the identity prompt than under a token-length-matched generic prompt (138.1 vs. 216.5; Cohen's d = -5.45; n = 20). Its direction also separates the conditions, and the effect fits the state's role in planning the output: the identity prompt instructs a pause before every answer, and the model opens 98 of 100 responses with a pause marker. When the first token is fixed, the norm ordering reverses. The base model continues the prompt template instead of answering. A redesigned follow-up study is in preparation.
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Machine Learning · Cross-listed from cs.CR

Generative Testing of Automated Speech Recognition Systems

Automatic speech recognition (ASR) systems have achieved high accuracy with transformer-based models, enabling deployment in critical applications. However, they remain vulnerable to adversarial manipulation, particularly in black-box settings where attacks must preserve perceptual naturalness. This work introduces GATAS, a black-box testing approach that generates failure inducing inputs by operating in the phoneme-level latent space of a text- to-speech model. Instead of perturbing waveforms directly, the approach interpolates latent representations to induce transcription errors while remaining within the manifold of natural speech. The attack is formulated as a multi-objective optimization problem balancing semantic divergence and perceptual quality. Our empirical evaluation against both white-box and black-box baselines shows that GATAS achieves a 98% success rate while producing lower distortion and higher perceptual quality, as confirmed by human studies. Despite operating without gradient access, GATAS remains competitive against white-box methods, highlighting that representation and perceptual alignment are more critical than access to model internals. Overall, our results demonstrate that untargeted latent-space optimization enables the efficient generation of realistic and effective test cases for ASR systems.
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Machine Learning

A Strong Balanced-Softmax Classifier-Retraining Baseline for Long-Tailed Recognition

Long-tailed recognition methods often modify losses, margins, or representations to reduce the dominance of frequent classes. We ask whether, after Balanced Softmax training, the remaining tail error can be reduced by retraining only the classifier. We evaluate BS-cRT, a two-stage procedure that trains a backbone and cosine classifier with Balanced Softmax, freezes the backbone, and updates only the classifier on balanced episodic batches. The second stage keeps the empirical-prior Balanced Softmax objective and uses raw cosine logits at inference. Across CIFAR-100-LT, CIFAR-10-LT, ImageNet-LT, and Places-LT, this classifier-only step consistently improves Few-shot accuracy over the matched Balanced Softmax checkpoint. At imbalance factor 100, Few-shot gains are +5.15 points on CIFAR-100-LT and +5.83 on CIFAR-10-LT; on ImageNet-LT and Places-LT, gains are +6.92 and +9.78 points, respectively, with a Top-1/Few-shot trade-off on ImageNet-LT. We also analyze Counterfactual Boundary Risk Minimization (CBRM), a boundary-probe extension using prototype-based features near decision boundaries. CBRM identifies two failure modes: scaled-logit cosine margins destabilize training, and corrected hardest-negative probes remain head-class anchored. The results support BS-cRT as a practical classifier-side baseline and indicate that boundary supervision must account for class frequency.
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All authors Juan Terven, Diana Margarita Córdova Esparza, Julio Alejandro Romero Gonzalez, Edgar Arturo Chávez Urbiola, Francisco Javier Willars Rodriguez, Juan Bautista Hurtado Ramos, Alfonso Ramirez Pedraza

Machine Learning

Learning Predictive Ambiguity Sets for Decision-Focused Distributionally Robust Optimization

Predict-then-optimize systems usually compress uncertainty into a point forecast and then solve a downstream optimization problem as if the forecast were reliable. Distributionally robust optimization (DRO) offers protection against misspecification, but the ambiguity set is often centered at historical samples and uses a fixed radius. We propose learned predictive ambiguity sets (LPAS): a deep contextual model outputs a finite nominal scenario distribution, a state-dependent Wasserstein radius, and optionally an anisotropic ground metric. These outputs define a contextual ambiguity set that feeds a DRO decision layer. The radius is trained by a combination of conditional quantile calibration, size regularization, and downstream decision loss, so that robustness is adaptive rather than globally fixed. We derive the finite dual form used by the decision layer, present a staged training algorithm, and evaluate the method on distributionally robust portfolio optimization with 20 S&P 500 constituents from 2018–2026. The proposed method substantially improves over equal-weight, predict-then-optimize, and historical Wasserstein DRO baselines, achieving 26.28% annualized return, Sharpe ratio 1.30, final wealth 1.61, and lower tail loss than a deep fixed-radius DRO baseline while using a smaller average radius. The results show that learned ambiguity radii can recover most of the performance of strong fixed-radius DRO while reducing unnecessary conservatism and improving regime adaptivity.
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Machine Learning

Estimation, Prediction, and Assortment Optimization for Markov Chain Choice Models with Panel Data

We propose a framework for the Markov chain (MC) choice model with panel data, including parameter estimation, personalized choice prediction, and personalized assortment optimization. In contrast to the traditional setting, which assumes that each transaction is independently drawn from a random utility model, our framework accounts for dependencies among transactions for the same customer in historical data, captured by partial-ordering preference information. To the best of our knowledge, our framework initiates the study of choice modeling with panel data under MC. As our primary result, we propose novel expectation-maximization (EM) algorithms for MC parameter estimation by incorporating partial-ordering-based customer preference information. On synthetic datasets and the sushi dataset, our EM algorithms outperform the traditional EM algorithm of Simsek and Topaloglu (Operations Research, 66, 2018) and multinomial-logit-based partial-order benchmarks adapted from Jagabathula and Vulcano (Management Science, 64, 2018). As our secondary contribution, we present hardness and computational results for conditional choice prediction and assortment optimization problems. These results complement our estimation framework and clarify the computational landscape of conditional choice and assortment optimization, which may be of independent interest.
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Machine Learning

RUBRIC: Realism–Utility Balanced Ranking for Imbalanced Classification

Class imbalance poses a fundamental challenge in risk-sensitive applications such as fraud detection and medical diagnosis, where minority-class samples are scarce yet critical for accurate classification. Existing oversampling methods generate synthetic samples to rebalance class distributions; however, they often produce large numbers of low-quality candidates that distort decision boundaries or introduce artifacts, leading to overfitting and degraded generalization. In this work, we introduce RUBRIC, a generator-agnostic filtering framework that formulates synthetic sample selection as a quality-over-quantity optimization problem. RUBRIC ranks candidates using a realism-utility trade-off: realism is estimated via a neural density-ratio discriminator from each candidate's resemblance to real minority samples, while utility captures proximity to the decision boundary through a concave, margin-based scoring function $g_-(t)=-\log(1+e^{-t/\tau})$. The discriminator uses the same architecture and training protocol on every benchmark and is fit independently to that dataset's real minority class versus its synthetic pool. We show that, under mild regularity conditions, the proposed filtering framework monotonically tightens the generalization bound for margin-based classifiers by jointly reducing distribution shift and suppressing near-negative tail contributions. Through extensive experiments on standard public imbalanced-classification benchmarks, we demonstrate that RUBRIC boosts minority-class recall while preserving overall discriminative ability across multiple data generators. Sensitivity analyses in $\lambda$ and the selection budget $K$ further characterize performance trade-offs oriented toward ranking quality.
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All authors Yanxuan Yu, Dong Liu, Shu Wang, Wenxiao Zhao, Eric Jiang, Chang Liu, Jinxi Yu, Hui Pan, Renata Borovica-Gajic, Ben Lengerich

Machine Learning · Cross-listed from eess.IV

CHM-Net: Center Heatmap-driven Macro-Micro Modeling Network for MRI-based Microbial Density Stratification

Microbial density is clinically important for tumor assessment and treatment decision-making, and recent advances in deep learning suggest that it can be non-invasively inferred from multimodal MRI. In this work, MRI-based Microbial Density Stratification (MRI-MDS) is first investigated as a patient-level representation learning task, and Center Heatmap-driven Macro-micro modeling Network (CHM-Net) is introduced for this task. CHM-Net first establishes the link between imaging phenotypes and microbial states through center heatmap-guided small-lesion response localization. Building upon this, it constructs patient-level macro-micro evidence from localized heatmap responses for microbial density prediction. Experiments on the novel GBNPC 2026 dataset constructed for MRI-MDS demonstrate the effectiveness of CHM-Net, achieving superior performance over representative baselines with a 12.06% absolute ACC gain over the strongest competing result. Additionally, auxiliary validation on two 3D medical image datasets further verifies its robustness across volumetric medical image classification scenarios. The project is available at https://anonymous.4open.science/r/CHM-Net-942E/.
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All authors Jiaming Liang, Haolin Chen, Tingting Li, Bowen Yu, Qianyan Long, Tinghe Zhang, Xi Zhong, Xiaowei Hu, Xiaoqi Sheng, Hongmin Cai

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

PHINN-EEG: Topological Time-Series Analysis of Dream-State EEG – Dynamic Betti Curves for Dream Content Classification and Topology-Conditioned Neural Signal Synthesis

Current electroencephalography (EEG)-based dream detection relies on power spectral density (PSD) and statistical moment features, achieving a state-of-the-art area under the receiver operating characteristic curve (AUC) of approximately 0.70 on the DREAM database (Wong et al., 2025, Nature Communications). We introduce PHINN-EEG (Persistent Homology Inspired Neural Network for EEG), the first topological time-series framework for dream mentation analysis. Using sliding-window Takens delay embeddings and Vietoris-Rips filtrations on multichannel pre-awakening EEG epochs, we extract Dynamic Betti Curves that characterize the geometric architecture of neural activity, not merely its energy. These topological invariants, combined with topology-conditioned flow matching, are analytically projected to outperform existing PSD and catch22 benchmarks, targeting AUC = 0.82-0.90 on the 1,462-awakening open-access subset of the DREAM database (drawn from a full registry of 3,191 total awakenings from 263 participants across 20 independent laboratories). We further introduce a topology-conditioned rectified flow model for dream-state EEG synthesis-with a spectral-conditioned flow model of comparable feature dimensionality as an additional ablation baseline to isolate the value of topological conditioning specifically-and propose a set of candidate Betti transition archetypes linking topology to phenomenological dream report categories, presented as an exploratory hypothesis space pending empirical validation. If validated, this work represents a paradigm shift from spectral energy to phase-space geometry in neural rare-event detection, with potential future implications for wearable BCI dream monitoring.
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Machine Learning · Cross-listed from stat.ML

Deep Gaussian Processes on Directed Acyclic Graphs

Many real-world processes can be represented as compositions of functions along a directed acyclic graph (DAG). In causal modelling, these correspond to the underlying mechanisms; in engineering, to multiple fidelity levels; and in gene-regulatory networks, to transcription factors. These functions are partially observed across the DAG, with noisy and heterogeneously sampled measurements, posing significant challenges for reconstruction, uncertainty propagation, and inference. To tackle these challenges, we place priors over functions and naturally arrive at Deep Gaussian Processes over DAGs. We theoretically study their prior-collapse behaviour, and the effect of graph topology and intermediate observations on the preservation of information. We obtain almost-sure lower bounds on the asymptotic frequency of depths at which the distinction between inputs is preserved, identify broad kernel classes for which these hold, and prove an observation by \cite{dunlop2018} on the role of input connections. We offer a structured variational approximation that retains graph dependencies, preserves compositional uncertainty, and captures the explaining-away behaviour of colliders. Finally, we empirically validate our theoretical results and our methodology, and model a latent-collider DAG, a protein signalling network, and a multi-fidelity heavy-ion collision emulation task, attaining state-of-the-art performance while recovering low-fidelity contributions and yielding interpretability of the simulator hierarchy.
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All authors Federico L. Perlino, Oliver Hamelijnck, Adam M. Johansen, Theodoros Damoulas

Machine Learning

Semantic Pareto-DQN: A Multi-Objective Reinforcement Learning Framework for Financial Anomaly Detection

Financial anomaly detection suffers from extreme class imbalance, causing traditional single-objective algorithms to exhibit “fraud collapse”, defaulting to the majority class and failing to balance anomaly interdiction with customer friction. To overcome this without distortive data resampling, we propose the Semantic Pareto-DQN, a multi-objective reinforcement learning framework. Our approach synthesizes heterogeneous transaction features into cohesive natural-language narratives, encoded by large language models, thereby producing a robust, scale-invariant state representation. The agent optimizes a vectorial reward that explicitly decouples financial efficacy, operational friction, and semantic discovery. By mapping the continuous Pareto frontier, the system dynamically navigates the asymmetric costs of missed anomalies versus false positives. Empirical evaluations across E-Commerce fraud and UCI Credit datasets show that semantic Pareto-DQN successfully shatters the zero-recall trap. It achieves superior minority-class recall compared to scalarized baselines, providing an alternative to trade bounded operational friction for financial anomaly discovery.
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Machine Learning · Cross-listed from cs.ET

LLM for EDA in Front-End Design: Challenges and Opportunities

As chip complexity increases and time-to-market pressures grow, front-end design has become a critical bottleneck in chip development. Recently, Large Language Models (LLMs) have shown great potential in Electronic Design Automation (EDA). Beyond specification understanding, LLMs show the potential to serve as a unified intelligent interface for hardware description language (HDL) generation, testbench construction, and design space exploration. The rise of agentic AI, represented by pioneering systems such as OpenClaw, offers a strategic roadmap for the next generation EDA. From this perspective, this paper discusses the evolution of EDA from localized assistance to autonomous agentic execution. Then, we review representative advances of LLMs in front-end design, focusing on key tasks such as circuit and testbench generation from a shared specification, as well as design quality improvement in established workflows such as high-level synthesis. Finally, we discuss the key challenges and limitations of integrating LLMs into EDA, and outline future opportunities for advancing LLM-enabled front-end design, offering a systematic perspective for researchers interested in leveraging agentic AI technologies for EDA.
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Machine Learning · Cross-listed from physics.flu-dyn

Entropy-Constrained Machine Learning with Residual Data Augmentation for Modeling Chemical Kinetics

We present a physics-constrained machine learning framework for accelerating the direct numerical simulation (DNS) of turbulent reacting flows. The model replaces the direct evaluation of detailed chemical source terms with a surrogate that predicts reaction rates from a reduced thermochemical state. To improve physical consistency, the second law of thermodynamics is incorporated as a training constraint by enforcing non-negative entropy generation, which restricts the evolution of the thermochemical state to physically admissible directions and improves stability during time integration. The approach is demonstrated on DNS of a two-dimensional planar lean premixed methane-air flame interacting with a turbulent flow field. The model reproduces detailed-chemistry results with high fidelity while achieving more than an order-of-magnitude reduction in computational cost. Furthermore, a residual-based synthetic data augmentation strategy enables parametric exploration by constructing new training data from the original dataset, allowing accurate simulation at new inlet conditions without additional detailed-chemistry CFD runs. These results demonstrate that thermodynamically constrained machine learning can provide reliable and computationally efficient surrogates for detailed chemistry in high-fidelity combustion simulations.
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Machine Learning · Cross-listed from cs.AI

Beyond Fixed Representations: The Vocabulary and Verifier Gaps in Open-Ended AI

Modern AI systems are increasingly being evaluated for their ability to reason, code, prove theorems, use tools, and long-horizon research tasks. These are powerful capabilities, but they share a structural limitation: the representational frame within which the model operates, including its conceptual vocabulary, the space of admissible solutions it can search, and the criteria by which success is evaluated, is typically fixed and supplied in advance. This paper argues that building stronger intelligent systems capable of open-ended innovation requires additional classes of operations: the creation, stabilization, and reuse of new representational primitives, which alter the space being searched rather than simply searching within it. We characterize the distance between current AI systems and genuinely open-ended intelligence through two gaps. The first is the vocabulary gap, the difficulty of inventing and stabilizing new representational primitives rather than merely recombining existing ones. The second is the verifier gap, the difficulty of judging the value of a new primitive when its full payoff may be visible only after future reuse. We interpret both gaps through a unified framework of intelligence as cognitive discrepancy reduction. By viewing intelligent behaviors as a sequence of cognitive transformations, we distinguish intra-space transformations which operate within a fixed representational frame, from generative transformations which may modify the frame itself. On this basis, we propose a ladder of innovation autonomy and outline several directions for advancing open-ended AI, including objectives that reward useful representational change, persistent memory architectures for invented primitives, and adaptive verification mechanisms capable of evolving alongside the representations they evaluate.
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Machine Learning

Graph-Regularized Low-Rank Matrix Completion by Variable Projection

We address the low-rank matrix completion problem by incorporating graph regularization into the existing Riemannian Trust-Region Matrix Completion (RTRMC) framework. The latter uses the geometry of the low-rank constraint to remodel the problem as an unconstrained optimization problem on a single Grassmann manifold. Our approach, named Graph-Regularized RTRMC (GR-RTRMC), exploits the inherent relationships between rows and columns of the matrix. By using these relationships, we aim to improve the accuracy and robustness of matrix completion, particularly in scenarios where the underlying data exhibits strong correlations between rows or columns.
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Machine Learning · Cross-listed from cs.CV

The Count Is There, but Misaligned: Understanding and Correcting Counting Failures in VLMs

Despite strong performance on many multimodal tasks, vision-language models (VLMs) still struggle with basic object counting. We investigate whether this reflects missing internal knowledge or a gap between internal representations and verbalized outputs. Training simple probes on activations from four VLMs across five counting datasets reveals that nonlinear probes can reliably detect counting errors, suggesting that VLMs often encode the correct count even when they output the wrong answer. SVCCA analysis shows that probes trained on ground-truth counts and probes trained on model outputs occupy a partially shared activation subspace but read out along misaligned directions. We further validate our findings using a causal steering intervention, proving that strengthening the direction of count-identified probes does improve model counting performance. Motivated by this result, we propose a detector-guided self-correction method that selectively re-prompts the model only when an internal error detector predicts failure. This simple inference-time intervention improves counting accuracy by up to 15.6 absolute percentage points, without any parameter updates. Our results establish activation-based error probing as both a practical tool for improving VLM counting and a mechanistic lens on the gap between internal knowledge and model outputs.
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All authors Ahmed Oumar El-Shangiti, Abzal Nurgazy, Hilal AlQuabeh, Nikolai Rozanov, Kentaro Inui

Machine Learning

CoCoT-EEG: Contrastive-Pretrained Multiscale Convolutional Transformer for EEG Decoding

Self-supervised pretrained foundation models (FM) have shown early promise for non-invasive electroencephalogram (EEG) decoding applications. Many recent large-scale models converged on the approach of tokenizing raw EEG followed by masked reconstruction pretraining. However, this recipe has been shown to be suboptimal for data, like EEG, with high noise amplitude and information confined to limited dimensions such as narrow frequency bands. Building on this insight, we develop a novel contrastive-pretrained EEG model with multiscale temporal convolution input layers and Transformer encoder blocks (CoCoT). CoCoT matches or beats state-of-the-art reconstruction-pretrained EEG models on extensive benchmark decoding tasks with heterogeneous electrode configurations. Furthermore, CoCoT trained from scratch outperforms previous single-task decoding models and even rivals pretrained models, showcasing the architecture's flexibility and data efficiency. Through systematic ablations, including model architecture and pretraining objective, we demonstrate the viability of contrastive learning for building EEG FMs while suggesting key architectural design considerations, prompting further investigations in alternative large-scale pretraining strategies.
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All authors Gabriel Mahuas, Victoria Shevchenko, Ugo Tanielian, Yassir Bendou, Richard Gao

Machine Learning

GatedLinear: Adaptive Routing of Complementary Linear Bases for Time Series Forecasting

Time series forecasting requires models to capture diverse, often mutually exclusive, temporal dynamics, from smooth trend continuation to nonstationary drift and strict phase-aligned recurrence. While recent deep learning models have improved accuracy, they typically force these diverse patterns through a single computational backbone governed by fixed algorithmic inductive biases (e.g., self-attention or spectral filtering). This single-mechanism approach often struggles with the profound heterogeneity of real-world series, where different variables and forecast horizons necessitate fundamentally different predictive treatments. To address this, we propose GatedLinear: a lightweight framework that frames forecasting as the adaptive routing of complementary linear bases. GatedLinear leverages a pool of three specialized mechanisms: a global trend-seasonal basis for smooth projection, a difference-based incremental basis for nonstationary drift, and a phase-aligned recurrence basis for explicit cyclic reuse. To dynamically orchestrate these distinct behaviors, we introduce a Tri-Factorized Fusion Gate that disentangles routing decisions into channel-specific preferences, horizon-aware offsets, and phase-indexed biases derived from known future time marks. This design allows the model to perform highly granular, point-wise soft routing across different predictive regimes without stacking computationally heavy neural modules. Experiments on standard benchmarks show that our method achieves state-of-the-art or highly competitive accuracy against recent complex foundational models, while offering explicitly interpretable routing patterns and operating with a substantially smaller parameter footprint.
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All authors Qitai Tan, Ruiwen Gu, Yilin Su, Mo Li, Xu Lin, Xiao-Ping Zhang

Machine Learning

Statistically Undetectable Backdoors in Deep Neural Networks

We show how an adversarial model trainer can plant backdoors in a large class of deep, feedforward neural networks. These backdoors are statistically undetectable in the white-box setting, meaning that the backdoored and honestly trained models are close in total variation distance, even given the full descriptions of the models (e.g., all of the weights). The backdoor provides access to invariance-based adversarial examples for every input, mapping distant inputs to unusually close outputs. However, without the backdoor, it is provably impossible (under standard cryptographic assumptions) to generate any such adversarial examples in polynomial time. Our theoretical and preliminary empirical findings demonstrate a fundamental power asymmetry between model trainers and model users.
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Machine Learning

TSAI-MetaFraud: A Benchmark Dataset for Financial Fraud Transaction and Behavioral Risk Detection in Metaverse Ecosystems

The emergence of metaverse platforms has created virtual economies that introduce new challenges related to fraud, bot activity, and illicit financial behavior. Despite growing interest in trustworthy metaverse analytics, existing datasets typically focus on user behavior, authentication, or financial transactions in isolation, limiting the development and reproducible evaluation of multimodal fraud detection methods. To address this gap, we present TSAI-MetaFraud, a multimodal, multi-task benchmark dataset for fraud analytics in virtual economies. TSAI-MetaFraud integrates behavioral, transactional, and graph-structured information while incorporating realistic fraud and automated bot scenarios. We define benchmark tasks including transaction fraud detection, cross-modal node classification, temporal link prediction, and weakly supervised fraud detection, and provide baseline evaluations using machine learning models and graph neural networks. By jointly capturing behavioral activity, financial interactions, and relational structure within a unified virtual economy, TSAI-MetaFraud provides a benchmark for advancing multimodal learning, graph mining, fraud analytics, and trustworthy AI in emerging metaverse ecosystems.
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Machine Learning

All Explanations are Wrong, But Many Are Useful: Exploring the Rashomon Explanation Set with Large Language Models

Explaining machine-learning models is increasingly important for decision-making and consumer trust, yet it is widely believed to come at a cost: existing Explainable AI (XAI) methods suffer from a persistent accuracy-explainability trade-off. We argue that this trade-off is not fundamental, but an artifact of treating explanation and prediction as separate objectives; when properly coupled, they become complementary, so that equipping a model to explain itself improves, rather than degrades, its accuracy. We introduce the Rashomon Explanation paradigm, which builds a set of faithful, prediction-guiding explanations rather than a single one, and prove that this set is generally non-empty and that explanation fidelity bounds the performance of the models it guides. To explore this set, we propose RashomonLLM, an Explanation-Prediction-Reflection agentic workflow that generates explanations in natural language by iteratively aligning them with predictions, and we prove it converges and recovers the full set. Across customer-churn classification, clinical survival regression, and industrial click-through prediction on large-scale live-streaming logs, RashomonLLM significantly outperforms state-of-the-art prediction and XAI baselines on both accuracy and explanation quality, with gains driven by explanation fidelity and robust to distribution shifts, temporal splits, and seeds. Our framework thus advances business performance while laying the groundwork for consumer trust.
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Machine Learning · Cross-listed from cs.DS

Terminal Dimension Reduction for Time Series with Applications

Terminal embeddings have emerged as a powerful tool for dimension reduction. Given a set of points $P\subset \mathbb{R}^d$, a terminal embedding is a mapping $f:\mathbb{R}^d\rightarrow \mathbb{R}^t$ that preserves the pairwise distance between any pair of points $p\in P$ and $q\in \mathbb{R}^d$ up to small distortion under this mapping. Terminal embeddings have been particularly fruitful for constructing $k$-means and $k$-median coresets, where the objective is to find a typically weighted subset $\Omega$ of $P$ such that for any candidate solution, the cost of the clustering objective on $\Omega$ approximates the cost of the clustering objective on $P$ up to small distortion. Unfortunately, these techniques have not been extended to more complicated structures such as clustering time-series data under common straight-line interpolation between measurements. The main issue is that terminal embeddings, arguably the central technique in this line of research, cannot be linear and are thus not immediately suitable to preserve linear structures. In this work, we develop a generalization of terminal embeddings to affine line-segments that overcomes this issue. We showcase their applicability by using our lines-preserving terminal embeddings to obtain the first dimension-free coresets for clustering time-series under the Fréchet distance. The underlying dimension reduction uses Johnson-Lindenstrauss (JL) embeddings, and our experiments indicate that terminal embeddings perform similarly to JL and favorably against PCA for synthetic and real-world time-series, while only terminal embeddings extend pairwise distance preservation to the full ambient space.
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All authors Alexander Munteanu, Matteo Russo, David Saulpic, Chris Schwiegelshohn