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Thursday 16 April

Machine Learning · Cross-listed from cs.IR

Metric-agnostic Learning-to-Rank via Boosting and Rank Approximation

Learning-to-Rank (LTR) is a supervised machine learning approach that constructs models specifically designed to order a set of items or documents based on their relevance or importance to a given query or context. Despite significant success in real-world information retrieval systems, current LTR methods rely on one prefix ranking metric (e.g., such as Normalized Discounted Cumulative Gain (NDCG) or Mean Average Precision (MAP)) for optimizing the ranking objective function. Such metric-dependent setting limits LTR methods from two perspectives: (1) non-differentiable problem: directly optimizing ranking functions over a given ranking metric is inherently non-smooth, making the training process unstable and inefficient; (2) limited ranking utility: optimizing over one single metric makes it difficult to generalize well to other ranking metrics of interest. To address the above issues, we propose a novel listwise LTR framework for efficient and generalizable ranking purpose. Specifically, we propose a new differentiable ranking loss that combines a smooth approximation to the ranking operator with the average mean square loss per query. Then, we adapt gradient-boosting machines to minimize our proposed loss with respect to each list, a novel contribution. Finally, extensive experimental results confirm that our method outperforms the current state-of-the-art in information retrieval measures with similar efficiency.
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Machine Learning · Cross-listed from cs.CV

Beyond Independent Frames: Latent Attention Masked Autoencoders for Multi-View Echocardiography

Echocardiography is a widely used modality for cardiac assessment due to its non-invasive and cost-effective nature, but the sparse and heterogeneous spatiotemporal views of the heart pose distinct challenges. Existing masked autoencoder (MAE) approaches typically process images or short clips independently, failing to capture the inherent multi-view structure required for coherent cardiac representation. We introduce Latent Attention Masked Autoencoder (LAMAE), a foundation model architecture tailored to the multi-view nature of medical imaging. LAMAE augments the standard MAE with a latent attention module that enables information exchange across frames and views directly in latent space. This allows the model to aggregate variable-length sequences and distinct views, reconstructing a holistic representation of cardiac function from partial observations. We pretrain LAMAE on MIMIC-IV-ECHO, a large-scale, uncurated dataset reflecting real-world clinical variability. To the best of our knowledge, we present the first results for predicting ICD-10 codes from MIMIC-IV-ECHO videos. Furthermore, we empirically demonstrate that representations learned from adult data transfer effectively to pediatric cohorts despite substantial anatomical differences. These results provide evidence that incorporating structural priors, such as multi-view attention, yields significantly more robust and transferable representations.
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All authors Simon Böhi, Irene Cannistraci, Sergio Muñoz Gonzalez, Moritz Vandenhirtz, Sonia Laguna, Samuel Ruiperez-Campillo, Max Krähenmann, Andrea Agostini, Ece Ozkan, Thomas M. Sutter, Julia E. Vogt

Machine Learning · Cross-listed from cs.SE

Atropos: Improving Cost-Benefit Trade-off of LLM-based Agents under Self-Consistency with Early Termination and Model Hotswap

Open-weight Small Language Models(SLMs) can provide faster local inference at lower financial cost, but may not achieve the same performance level as commercial Large Language Models (LLMs) that are orders of magnitudes larger. Consequently, many of the latest applications of LLMs, such as software engineering agents, tend to be evaluated on larger models only, leaving the issue of improving the cost-benefit trade-off of such applications neglected. This paper proposes Atropos, a predictive early-termination analysis and hotswap technique that aims to improve the cost-benefit trade-off for LLM-based agents that use self-consistency. The core component of ATROPOS is a predictive model based on structural properties of LLM inferences: after merging multiple agentic inference paths into a graph representation, ATROPOS uses Graph Convolutional Network (GCN) to predict whether an ongoing inference will eventually succeed or not. If an agentic task instance running on the source LLM is predicted to fail, ATROPOS subsequently performs hotswapping, i.e., migrating the on-going inference context onto the more capable target LLM: this is feasible because LLM contexts are stateless. An empirical evaluation of ATROPOS using three recent LLM-based agents shows that ATROPOS can predict early termination of eventually failing inferences with the accuracy of 0.85 at the midpoint of the inference. Hotswapping LLMs for such inferences can convert up to 27.57% of them to be successful. Consequently, ATROPOS achieves 74.35% of the performance of closed LLMs with as low as only 23.9% of the cost.
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Machine Learning

Beyond the Laplacian: Doubly Stochastic Matrices for Graph Neural Networks

Graph Neural Networks (GNNs) conventionally rely on standard Laplacian or adjacency matrices for structural message passing. In this work, we substitute the traditional Laplacian with a Doubly Stochastic graph Matrix (DSM), derived from the inverse of the modified Laplacian, to naturally encode continuous multi-hop proximity and strict local centrality. To overcome the intractable $O(n^3)$ complexity of exact matrix inversion, we first utilize a truncated Neumann series to scalably approximate the DSM, which serves as the foundation for our proposed DsmNet. Furthermore, because algebraic truncation inherently causes probability mass leakage, we introduce DsmNet-compensate. This variant features a mathematically rigorous Residual Mass Compensation mechanism that analytically re-injects the truncated tail mass into self-loops, strictly restoring row-stochasticity and structural dominance. Extensive theoretical and empirical analyses demonstrate that our decoupled architectures operate efficiently in $O(K|E|)$ time and effectively mitigate over-smoothing by bounding Dirichlet energy decay, providing robust empirical validation on homophilic benchmarks. Finally, we establish the theoretical boundaries of the DSM on heterophilic topologies and demonstrate its versatility as a continuous structural encoding for Graph Transformers.
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Machine Learning

No More Guessing: a Verifiable Gradient Inversion Attack in Federated Learning

Gradient inversion attacks threaten client privacy in federated learning by reconstructing training samples from clients' shared gradients. Gradients aggregate contributions from multiple records and existing attacks may fail to disentangle them, yielding incorrect reconstructions with no intrinsic way to certify success. In vision and language, attackers may fall back on human inspection to judge reconstruction plausibility, but this is far less feasible for numerical tabular records, fueling the impression that tabular data is less vulnerable. We challenge this perception by proposing a verifiable gradient inversion attack (VGIA) that provides an explicit certificate of correctness for reconstructed samples. Our method adopts a geometric view of ReLU leakage: the activation boundary of a fully connected layer defines a hyperplane in input space. VGIA introduces an algebraic, subspace-based verification test that detects when a hyperplane-delimited region contains exactly one record. Once isolation is certified, VGIA recovers the corresponding feature vector analytically and reconstructs the target via a lightweight optimization step. Experiments on tabular benchmarks with large batch sizes demonstrate exact record and target recovery in regimes where existing state-of-the-art attacks either fail or cannot assess reconstruction fidelity. Compared to prior geometric approaches, VGIA allocates hyperplane queries more effectively, yielding faster reconstructions with fewer attack rounds.
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All authors Francesco Diana, Chuan Xu, André Nusser, Giovanni Neglia

Machine Learning

When Fairness Metrics Disagree: Evaluating the Reliability of Demographic Fairness Assessment in Machine Learning

The evaluation of fairness in machine learning systems has become a central concern in high-stakes applications, including biometric recognition, healthcare decision-making, and automated risk assessment. Existing approaches typically rely on a small number of fairness metrics to assess model behaviour across group partitions, implicitly assuming that these metrics provide consistent and reliable conclusions. However, different fairness metrics capture distinct statistical properties of model performance and may therefore produce conflicting assessments when applied to the same system. In this work, we investigate the consistency of fairness evaluation by conducting a systematic multi-metric analysis of demographic bias in machine learning models. Using face recognition as a controlled experimental setting, we evaluate model performance across multiple group partitions under a range of commonly used fairness metrics, including error-rate disparities and performance-based measures. Our results demonstrate that fairness assessments can vary significantly depending on the choice of metrics, leading to contradictory conclusions regarding model bias. To quantify this phenomenon, we introduce the Fairness Disagreement Index (FDI), a measure designed to capture the degree of inconsistency across fairness metrics. We further show that disagreement remains high across thresholds and model configurations. These findings highlight a critical limitation in current fairness evaluation practices and suggest that single-metric reporting is insufficient for reliable bias assessment.
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Machine Learning · Cross-listed from cs.CR

Route to Rome Attack: Directing LLM Routers to Expensive Models via Adversarial Suffix Optimization

Cost-aware routing dynamically dispatches user queries to models of varying capability to balance performance and inference cost. However, the routing strategy introduces a new security concern that adversaries may manipulate the router to consistently select expensive high-capability models. Existing routing attacks depend on either white-box access or heuristic prompts, rendering them ineffective in real-world black-box scenarios. In this work, we propose R$^2$A, which aims to mislead black-box LLM routers to expensive models via adversarial suffix optimization. Specifically, R$^2$A deploys a hybrid ensemble surrogate router to mimic the black-box router. A suffix optimization algorithm is further adapted for the ensemble-based surrogate. Extensive experiments on multiple open-source and commercial routing systems demonstrate that {R$^2$A} significantly increases the routing rate to expensive models on queries of different distributions. Code and examples: https://github.com/thcxiker/R2A-Attack.
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All authors Haochun Tang, Yuliang Yan, Jiahua Lu, Huaxiao Liu, Enyan Dai

Machine Learning

DLink: Distilling Layer-wise and Dominant Knowledge from EEG Foundation Models

EEG foundation models (EFMs) achieve strong cross-subject and cross-task generalization through large-scale pretraining and downstream fine-tuning. Through empirical analysis, we observe that (i) task-adapted EFMs provide strong decoding performance but incur substantial overhead when retained as inference backbones, making knowledge distillation a natural route for optimizing compact students; and (ii) direct distillation from a fixed teacher representation underutilizes EFM knowledge, as task-discriminative information is distributed across intermediate layers rather than concentrated in the final layer. These observations motivate DLink (Distilling Layer-wise and Dominant Knowledge), a spectrally guided distillation framework with input-conditioned layer routing for transferring EFM knowledge into compact students. DLink uses a lightweight router to aggregate teacher layers for each input, and aligns magnitude and phase spectra to mitigate compression-induced spectral distortion in learned representations. The routed teacher knowledge is internalized by a project-then-compress student; the teacher and router are used only during training. Experiments on four EEG benchmarks show that DLink improves matched compact students and remains competitive with lightweight baselines, narrowing the gap to fine-tuned EFMs while substantially reducing parameters, FLOPs, and CPU-only inference latency.
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All authors Jingyuan Wang, Zhihao Jia, Chenyu Liu, Xinliang Zhou, Haoran Luo, Ziyu Jia, Yong Li, Fang Li, Junfeng Yao, Yi Ding

Machine Learning

What Is the Minimum Architecture for Prolepsis? Early Irrevocable Commitment Across Tasks in Small Transformers

When do transformers commit to a decision, and what prevents them from correcting it? We introduce prolepsis: a transformer commits early, task-specific attention heads sustain the commitment, and no layer corrects it. Replicating Lindsey et al.'s (2025) planning-site finding on open models (Gemma 2 2B, Llama 3.2 1B), we ask five questions. (Q1) Planning is invisible to six residual-stream methods; among those tested, only CLT-based steering succeeds. (Q2) The single-site spike replicates in shape, at the final prompt token (Anthropic's site is the newline; see the Note added). (Q3) Specific attention heads route the decision to the output, filling a gap flagged as invisible to attribution graphs. (Q4) The evidence is consistent with search within at most 16 layers and commitment beyond, a two-model hypothesis. (Q5) Factual recall shows the same motif at a different network depth, with zero overlap between recurring planning heads and the factual top-10. Prolepsis recurs across tasks in the decoder-only models tested: the template is shared, the routing substrates differ. All experiments run on a single consumer GPU (16 GB VRAM).
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2604.15010 · 16 Apr · v2: corrects three citations; reconciles main-text/appendix numbers (the two Llama sweeps now labeled); the effective last-token site differs from Anthropic's newline (position-specificity replicates, site identity does not); adds an erratum on a CLT encoder-hook mismatch (detection-side only); softens novelty, necessity, and depth claims per COLM 2026 reviews; defines prolepsis

Machine Learning · Cross-listed from cs.AI

Towards Faster Language Model Inference Using Mixture-of-Experts Flow Matching

Flow matching retains the generation quality of diffusion models while enabling substantially faster inference, making it a compelling paradigm for generative modeling. However, when applied to language modeling, it exhibits fundamental limitations in representing complex latent distributions with irregular geometries, such as anisotropy and multimodality. To address these challenges, we propose a mixture-of-experts flow matching (MoE-FM) framework, which captures complex global transport geometries in latent space by decomposing them into locally specialized vector fields. Building on MoE-FM, we develop a non-autoregressive (NAR) language modeling approach, named YAN, instantiated with both Transformer and Mamba architectures. Across multiple downstream tasks, YAN achieves generation quality on par with both autoregressive (AR) and diffusion-based NAR language models, while requiring as few as three sampling steps. This yields a $40\times$ speedup over AR baselines and up to a $10^3\times$ speedup over diffusion language models, demonstrating substantial efficiency advantages for language modeling.
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Machine Learning

Blazing the trails before beating the path: Sample-efficient Monte-Carlo planning

You are a robot and you live in a Markov decision process (MDP) with a finite or an infinite number of transitions from state-action to next states. You got brains and so you plan before you act. Luckily, your roboparents equipped you with a generative model to do some Monte-Carlo planning. The world is waiting for you and you have no time to waste. You want your planning to be efficient. Sample-efficient. Indeed, you want to exploit the possible structure of the MDP by exploring only a subset of states reachable by following near-optimal policies. You want guarantees on sample complexity that depend on a measure of the quantity of near-optimal states. You want something, that is an extension of Monte-Carlo sampling (for estimating an expectation) to problems that alternate maximization (over actions) and expectation (over next states). But you do not want to StOP with exponential running time, you want something simple to implement and computationally efficient. You want it all and you want it now. You want TrailBlazer.
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Machine Learning

Calibration-Gated LLM Pseudo-Observations for Online Contextual Bandits

Contextual bandit algorithms suffer from high regret during cold-start, when the learner has insufficient data to distinguish good arms from bad. We propose augmenting Disjoint LinUCB with LLM pseudo-observations: after each round, a large language model predicts counterfactual rewards for the unplayed arms, and these predictions are injected into the learner as weighted pseudo-observations. The injection weight is controlled by a calibration-gated decay schedule that tracks the LLM's prediction accuracy on played arms via an exponential moving average; high calibration error suppresses the LLM's influence, while accurate predictions receive higher weight during the critical early rounds. We evaluate on two contextual bandit environments - UCI Mushroom (2-arm, asymmetric rewards) and MIND-small (5-arm news recommendation) - and find that when equipped with a task-specific prompt, LLM pseudo-observations reduce cumulative regret by 19% on MIND relative to pure LinUCB. However, generic counterfactual prompt framing increases regret on both environments, demonstrating that prompt design is the dominant factor, more important than the choice of decay schedule or calibration gating parameters. We analyze the failure modes of calibration gating on domains with small prediction errors and provide a theoretical motivation for the bias-variance trade-off governing pseudo-observation weight.
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All authors Maksim Pershin, Ivan Golovanov, Pavel Baltabaev, Natalia Trankova

Machine Learning · Cross-listed from cs.NI

MLDAS: Machine Learning Dynamic Algorithm Selection for Software-Defined Networking Security

Network security is a critical concern in the digital landscape of today, with users demanding secure browsing experiences and protection of their personal data. This study explores the dynamic integration of Machine Learning (ML) algorithms with Software-Defined Networking (SDN) controllers to enhance network security through adaptive decision mechanisms. The proposed approach enables the system to dynamically choose the most suitable ML algorithm based on the characteristics of the observed network traffic. This work examines the role of Intrusion Detection Systems (IDS) as a fundamental component of secure communication networks and discusses the limitations of SDN-based attack detection mechanisms. The proposed framework uses adaptive model selection to maintain reliable intrusion detection under varying network conditions. The study highlights the importance of analyzing traffic-type-based metrics to define effective classification rules and enhance the performance of ML models. Additionally, it addresses the risks of overfitting and underfitting, underscoring the critical role of hyperparameter tuning in optimizing model accuracy and generalization. The central contribution of this work is an automated mechanism that adaptively selects the most suitable ML algorithm according to real-time network conditions, prioritizing detection robustness and operational feasibility within SDN environments.
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All authors Pablo Benlloch, Oscar Romero, Antonio Leon, Jaime Lloret

Machine Learning · Cross-listed from stat.ML

Unsupervised feature selection using Bayesian Tucker decomposition

In this paper, we proposed Bayesian Tucker decomposition (BTuD) in which residual is supposed to obey Gaussian distribution analogous to linear regression. Although we have proposed an algorithm to perform the proposed BTuD, the conventional higher-order orthogonal iteration can generate Tucker decomposition consistent with the present implementation. Using the proposed BTuD, we can perform unsupervised feature selection successfully applied to various synthetic datasets, global coupled maps with randomized coupling strength, and gene expression profiles. Thus we can conclude that our newly proposed unsupervised feature selection method is promising. In addition to this, BTuD based unsupervised FE is expected to coincide with TD based unsupervised FE that were previously proposed and successfully applied to a wide range of problems.
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Machine Learning · Cross-listed from quant-ph

Learning to Concatenate Quantum Codes

Concatenating quantum error correction codes scales error correction capability by driving logical error rates down double-exponentially across levels. However, the noise structure shifts under concatenation, making it hard to choose an optimal code sequence. We automate this choice by estimating the effective noise channel after each level and selecting the next code accordingly. In particular, we use learning-based methods to tailor small, non-additive encoders when the noise exhibits sufficient structure, then switch to standard codes once the noise is nearly uniform. In simulations, this level-wise adaptation achieves a target logical error rate with far fewer qubits than concatenating stabilizer codes alone–reducing qubit counts by up to two orders of magnitude for strongly structured noise. Therefore, this hybrid, learning-based strategy offers a promising tool for early fault-tolerant quantum computing.
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All authors Nico Meyer, Christopher Mutschler, Dominik Seuß, Andreas Maier, Daniel D. Scherer

Machine Learning · Cross-listed from cs.GR

STEP-Parts: Geometric Partitioning of Boundary Representations for Large-Scale CAD Processing

Many CAD learning pipelines discretize Boundary Representations (B-Reps) into triangle meshes, discarding analytic surface structure and topological adjacency and thereby weakening consistent instance-level analysis. We present STEP-Parts, a deterministic CAD-to-supervision toolchain that extracts geometric instance partitions directly from raw STEP B-Reps and transfers them to tessellated carriers through retained source-face correspondence, yielding instance labels and metadata for downstream learning and evaluation. The construction merges adjacent B-Rep faces only when they share the same analytic primitive type and satisfy a near-tangent continuity criterion. On ABC, same-primitive dihedral angles are strongly bimodal, yielding a threshold-insensitive low-angle regime for part extraction. Because the partition is defined on intrinsic B-Rep topology rather than on a particular triangulation, the resulting boundaries remain stable under changes in tessellation. Applied to the DeepCAD subset of ABC, the pipeline processes approximately 180{,}000 models in under six hours on a consumer CPU. We release code and precomputed labels, and show that STEP-Parts serves both as a tessellation-robust geometric reference and as a useful supervision source in two downstream probes: an implicit reconstruction–segmentation network and a dataset-level point-based backbone.
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Machine Learning

Improving Sparse Autoencoder with Dynamic Attention

Recently, sparse autoencoders (SAEs) have emerged as a promising technique for interpreting activations in foundation models by disentangling features into a sparse set of concepts. However, identifying the optimal level of sparsity for each neuron remains challenging in practice: excessive sparsity can lead to poor reconstruction, whereas insufficient sparsity may harm interpretability. While existing activation functions such as ReLU and TopK provide certain sparsity guarantees, they typically require additional sparsity regularization or cherry-picked hyperparameters. We show in this paper that dynamically sparse attention mechanisms using sparsemax can bridge this trade-off, due to their ability to determine the activation numbers in a data-dependent manner. Specifically, we first explore a new class of SAEs based on the cross-attention architecture with the latent features as queries and the learnable dictionary as the key and value matrices. To encourage sparse pattern learning, we employ a sparsemax-based attention strategy that automatically infers a sparse set of elements according to the complexity of each neuron, resulting in a more flexible and general activation function. Through comprehensive evaluation and visualization, we show that our approach successfully achieves lower reconstruction loss while producing high-quality concepts, particularly in top-n classification tasks.
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All authors Dongsheng Wang, Jinsen Zhang, Dawei Su, Hui Huang

Machine Learning

LongAct: Harnessing Intrinsic Activation Patterns for Long-Context Reinforcement Learning

Reinforcement Learning (RL) has emerged as a critical driver for enhancing the reasoning capabilities of Large Language Models (LLMs). While recent advancements have focused on reward engineering or data synthesis, few studies exploit the model's intrinsic representation characteristics to guide the training process. In this paper, we first observe the presence of high-magnitude activations within the query and key vectors when processing long contexts. Drawing inspiration from model quantization – which establishes the criticality of such high-magnitude activations – and the insight that long-context reasoning inherently exhibits a sparse structure, we hypothesize that these weights serve as the pivotal drivers for effective model optimization. Based on this insight, we propose LongAct, a strategy that shifts from uniform to saliency-guided sparse updates. By selectively updating only the weights associated with these significant activations, LongAct achieves an approximate 8% improvement on LongBench v2 and enhances generalization on the RULER benchmark. Furthermore, our method exhibits remarkable universality, consistently boosting performance across diverse RL algorithms such as GRPO and DAPO. Extensive ablation studies suggest that focusing on these salient features is key to unlocking long-context potential.
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All authors Bowen Ping, Zijun Chen, Tingfeng Hui, Qize Yu, Chenxuan Li, Junchi Yan, Baobao Chang

Machine Learning

Multi-User mmWave Beam and Rate Adaptation via Combinatorial Satisficing Bandits

We study downlink beam and rate adaptation in a multi-user mmWave MISO system where multiple base stations (BSs), each using analog beamforming from finite codebooks, serve multiple single-antenna user equipments (UEs) with a unique beam per UE and discrete data transmission rates. BSs learn about transmission success based on ACK/NACK feedback. To encode service goals, we introduce a satisficing throughput threshold $\tau_r$ and cast joint beam and rate adaptation as a combinatorial semi-bandit over beam-rate tuples. Within this framework, we propose SAT-CTS, a lightweight, threshold-aware policy that blends conservative confidence estimates with posterior sampling, steering learning toward meeting $\tau_r$ rather than merely maximizing. Our main theoretical contribution provides the first finite-time regret bounds for combinatorial semi-bandits with satisficing objective: when $\tau_r$ is realizable, we upper bound the cumulative satisficing regret to the target with a time-independent constant, and when $\tau_r$ is non-realizable, we show that SAT-CTS incurs only a finite expected transient outside committed CTS rounds, after which its regret is governed by the sum of the regret contributions of restarted CTS rounds, yielding an $O((\log T)^2)$ standard regret bound. On the practical side, we evaluate the performance via cumulative satisficing regret to $\tau_r$ alongside standard regret and fairness. Experiments with time-varying sparse multipath channels show that SAT-CTS consistently reduces satisficing regret and maintains competitive standard regret, while achieving favorable average throughput and fairness across users, indicating that feedback-efficient learning can equitably allocate beams and rates to meet QoS targets without channel state knowledge.
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All authors Emre Özy{\i}ld{\i}r{\i}m, Bar{\i}ş Yayc{\i}, Umut Eren Akturk, Cem Tekin

Machine Learning · Cross-listed from cs.CL

Comparison of Modern Multilingual Text Embedding Techniques for Hate Speech Detection Task

Online hate speech and abusive language pose a growing challenge for content moderation, especially in multilingual settings and for low-resource languages such as Lithuanian. This paper investigates to what extent modern multilingual sentence embedding models can support accurate hate speech detection in Lithuanian, Russian, and English, and how their performance depends on downstream modeling choices and feature dimensionality. We introduce LtHate, a new Lithuanian hate speech corpus derived from news portals and social networks, and benchmark six modern multilingual encoders (potion, gemma, bge, snow, jina, e5) on LtHate, RuToxic, and EnSuperset using a unified Python pipeline. For each embedding, we train both a one class HBOS anomaly detector and a two class CatBoost classifier, with and without principal component analysis (PCA) compression to 64-dimensional feature vectors. Across all datasets, two class supervised models consistently and substantially outperform one class anomaly detection, with the best configurations achieving up to 80.96% accuracy and AUC ROC of 0.887 in Lithuanian (jina), 92.19% accuracy and AUC ROC of 0.978 in Russian (e5), and 77.21% accuracy and AUC ROC of 0.859 in English (e5 with PCA). PCA compression preserves almost all discriminative power in the supervised setting, while showing some negative impact for the unsupervised anomaly detection case. These results demonstrate how modern multilingual sentence embeddings combined with gradient boosted decision trees provide robust soft-computing solutions for multilingual hate speech detection applications.
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All authors Evaldas Vaiciukynas, Paulius Danenas, Linas Ablonskis, Algirdas Sukys, Edgaras Dambrauskas, Voldemaras Zitkus, Rita Butkiene, Rimantas Butleris

Machine Learning · Cross-listed from physics.bio-ph

Unraveling the Mechanism of Drug Binding to SARS-CoV-2 RNA Pseudoknot with Thermodynamics-Driven Machine Learning

The pseudoknot secondary structure in SARS-CoV-2 RNA is essential for regulating protein synthesis through $-$1 programmed ribosomal frameshifting ($-1$ PRF), a mechanism that allows the virus to generate both structural and non-structural proteins from overlapping reading frames. This pseudoknot exhibits both threaded and unthreaded long-lived topologies. The influence of ligand binding on its folding is a process critical for the development of $-$1 PRF small-molecule inhibitors. Understanding this process through unbiased molecular dynamics (MD) simulations can be facilitated by introducing collective variables (CVs) that capture the corresponding slowest dynamical modes. Here, we use spectral map (SM), a thermodynamics-driven machine learning technique, to learn such CVs directly from all-atom MD trajectories of the SARS-CoV-2 RNA pseudoknot in complex with the $-$1 PRF inhibitor merafloxacin and its two structural analogs in neutral and ionized forms. Free-energy landscapes (FELs) derived from the learned CVs indicate that ligand-induced destabilization is topology-selective. In the threaded pseudoknot, the inhibitors destabilize the S2 stem, while in the unthreaded pseudoknot, destabilization occurs in the S1 and S3 stems. Furthermore, the extent to which each ligand reshapes the FEL matches experimentally reported antiviral potency, whereas the protonation state qualitatively alters dynamics within the same RNA topology. Overall, our results show how pseudoknot topology, ligand type, and protonation state collectively influence the slow conformational dynamics of viral RNA and establish physiological protonation as a critical factor for modeling RNA-targeted drug action.
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Machine Learning

Beyond Importance Sampling: Rejection-Gated Policy Optimization

We propose a new perspective on policy optimization: rather than reweighting all samples by their importance ratios, an optimizer should select which samples are trustworthy enough to drive a policy update. Building on this view, we introduce Rejection-Gated Policy Optimization (RGPO), which replaces the importance sampling ratio r_theta = pi_theta / pi_old with a smooth, differentiable acceptance gate alpha_theta(s, a) = g(r_theta(s, a)) in the range [0, 1]. Unlike prior work that applies rejection sampling as a data-level heuristic before training, RGPO elevates rejection to an optimization principle: the gate participates directly in gradient computation and is implicitly updated alongside the policy. RGPO provides a unified framework: the policy gradients of TRPO, PPO, and REINFORCE all correspond to specific choices of the effective gradient weight w(r) = g'(r) * r. We prove that RGPO guarantees finite, bounded gradient variance even when importance sampling ratios are heavy-tailed (where IS variance diverges). We further show that RGPO incurs only a bounded, controllable bias and provides an approximate monotonic policy improvement guarantee analogous to TRPO. RGPO matches PPO in computational cost, requires no second-order optimization, and extends naturally to RLHF-style preference alignment. In online preference fine-tuning of Qwen2.5-1.5B-Instruct on Anthropic HH-RLHF (n = 3 seeds), RGPO uses a dual-ratio gate that anchors learning to both the previous policy and the reference model, achieving a Pareto-dominant outcome: the highest reward among online RL methods (+14.8% vs. PPO-RLHF) and the lowest KL divergence to the reference model (-16.0% vs. PPO-RLHF, -53.1% vs. GRPO).
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All authors Ziwu Sun, Zhen Gao, Jiyong Zhang, Jiaheng Li

Machine Learning

Can LLMs Accurately Score Medical Diagnoses and Clinical Reasoning?

Evaluating medical AI systems using expert clinician panels is costly and slow, motivating the use of large language models (LLMs) as alternative adjudicators. Here, we evaluate an LLM Jury, composed of three frontier AI models, for scoring 3334 diagnoses on 300 real-world low- and middle-income country (LMIC) hospital cases. Both LLM- and clinician-generated diagnoses are scored against expert panel diagnoses across four dimensions: diagnosis, differential diagnosis, clinical reasoning, and negative treatment risk. The LLM Jury scores are compared with expert and independent re-scoring panel scores to assess error metrics, inter-rater agreement, severe-risk errors, and the effect of post hoc calibration using isotonic regression. In our data, we find that: (i) the uncalibrated LLM Jury scores preserve ordinal agreement with the expert clinician panel scores, but are systematically lower; (ii) the probability of severe-risk errors is lower for the LLM Jury than the human expert re-score panels; (iii) the LLM Jury combined with LLM diagnoses can be used to identify diagnoses at high risk of error, enabling targeted expert review and improved panel efficiency; (iv) the calibrated LLM Jury scores and rankings of diagnosing agents show excellent agreement with those of the primary expert panels; (v) LLM Jury models show no self-preference bias, they did not score diagnoses generated by their own underlying model or models from the same vendor more (or less) favourably than those generated by other models. Together, these results provide evidence that a calibrated LLM Jury is a trustworthy and reliable proxy for expert clinician evaluation in medical AI benchmarking. Confirming these findings in other clinical settings is an important direction for future work.
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All authors Amy Rouillard, Sitwala Mundia, Linda Camara, Ziyaad Dangor, Michael Cameron Gramanie, Ismail Kalla, Shabir A. Madhi, Kajal Morar, Marlvin T. Ncube, Haroon Saloojee, Bruce A. Bassett

Machine Learning · Cross-listed from cs.CL

Reasoning Dynamics and the Limits of Monitoring Modality Reliance in Vision-Language Models

Recent advances in vision language models (VLMs) offer reasoning capabilities, yet how these unfold and integrate visual and textual information remains unclear. We analyze reasoning dynamics in 18 VLMs covering instruction-tuned and reasoning-trained models from two different model families. We track confidence over Chain-of-Thought (CoT), measure the corrective effect of reasoning, and evaluate the contribution of intermediate reasoning steps. We find that models are prone to answer inertia, in which early commitments to a prediction are reinforced, rather than revised during reasoning steps. While reasoning-trained models show stronger corrective behavior, their gains depend on modality conditions, from text-dominant to vision-only settings. Using controlled interventions with misleading textual cues, we show that models are consistently influenced by these cues even when visual evidence is sufficient, and assess whether this influence is recoverable from CoT. Although this influence can appear in the CoT, its detectability varies across models and depends on what is being monitored. Reasoning-trained models are more likely to explicitly refer to the cues, but their longer and fluent CoTs can still appear visually grounded while actually following textual cues, obscuring modality reliance. In contrast, instruction-tuned models refer to the cues less explicitly, but their shorter traces reveal inconsistencies with the visual input. Taken together, these findings indicate that CoT provides only a partial view of how different modalities drive VLM decisions, with important implications for the transparency and safety of multimodal systems.
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All authors Danae Sánchez Villegas, Samuel Lewis-Lim, Nikolaos Aletras, Desmond Elliott

Machine Learning

xFODE: An Explainable Fuzzy Additive ODE Framework for System Identification

Recent advances in Deep Learning (DL) have strengthened data-driven System Identification (SysID), with Neural and Fuzzy Ordinary Differential Equation (NODE/FODE) models achieving high accuracy in nonlinear dynamic modeling. Yet, system states in these frameworks are often reconstructed without clear physical meaning, and input contributions to the state derivatives remain difficult to interpret. To address these limitations, we propose Explainable FODE (xFODE), an interpretable SysID framework with integrated DL-based training. In xFODE, we define states in an incremental form to provide them with physical meanings. We employ fuzzy additive models to approximate the state derivative, thereby enhancing interpretability per input. To provide further interpretability, Partitioning Strategies (PSs) are developed, enabling the training of fuzzy additive models with explainability. By structuring the antecedent space during training so that only two consecutive rules are activated for any given input, PSs not only yield lower complexity for local inference but also enhance the interpretability of the antecedent space. To train xFODE, we present a DL framework with parameterized membership function learning that supports end-to-end optimization. Across benchmark SysID datasets, xFODE matches the accuracy of NODE, FODE, and NLARX models while providing interpretable insights.
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Machine Learning · Cross-listed from cs.RO

An Intelligent Robotic and Bio-Digestor Framework for Smart Waste Management

Rapid urbanization and continuous population growth have made municipal solid waste management increasingly challenging. These challenges highlight the need for smarter and automated waste management solutions. This paper presents the design and evaluation of an integrated waste management framework that combines two connected systems, a robotic waste segregation module and an optimized bio-digestor. The robotic waste segregation system uses a MyCobot 280 Jetson Nano robotic arm along with YOLOv8 object detection and robot operating system (ROS)-based path planning to identify and sort waste in real time. It classifies waste into four different categories with high precision, reducing the need for manual intervention. After segregation, the biodegradable waste is transferred to a bio-digestor system equipped with multiple sensors. These sensors continuously monitor key parameters, including temperature, pH, pressure, and motor revolutions per minute. The Particle Swarm Optimization (PSO) algorithm, combined with a regression model, is used to dynamically adjust system parameters. This intelligent optimization approach ensures stable operation and maximizes digestion efficiency under varying environmental conditions. System testing under dynamic conditions demonstrates a sorting accuracy of 98% along with highly efficient biological conversion. The proposed framework offers a scalable, intelligent, and practical solution for modern waste management, making it suitable for both residential and industrial applications.
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All authors Radhika Khatri, Adit Tewari, Nikhil Sharma, M. B. Srinivas

Machine Learning

xFODE+: Explainable Type-2 Fuzzy Additive ODEs for Uncertainty Quantification

Recent advances in Deep Learning (DL) have boosted data-driven System Identification (SysID), but reliable use requires Uncertainty Quantification (UQ) alongside accurate predictions. Although UQ-capable models such as Fuzzy ODE (FODE) can produce Prediction Intervals (PIs), they offer limited interpretability. We introduce Explainable Type-2 Fuzzy Additive ODEs for UQ (xFODE+), an interpretable SysID model which produces PIs alongside point predictions while retaining physically meaningful incremental states. xFODE+ implements each fuzzy additive model with Interval Type-2 Fuzzy Logic Systems (IT2-FLSs) and constraints membership functions to the activation of two neighboring rules, limiting overlap and keeping inference locally transparent. The type-reduced sets produced by the IT2-FLSs are aggregated to construct the state update together with the PIs. The model is trained in a DL framework via a composite loss that jointly optimizes prediction accuracy and PI quality. Results on benchmark SysID datasets show that xFODE+ matches FODE in PI quality and achieves comparable accuracy, while providing interpretability.
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Machine Learning

SOLIS: Physics-Informed Learning of Interpretable Neural Surrogates for Nonlinear Systems

Nonlinear system identification must balance physical interpretability with model flexibility. Classical methods yield structured, control-relevant models but rely on rigid parametric forms that often miss complex nonlinearities, whereas Neural ODEs are expressive yet largely black-box. Physics-Informed Neural Networks (PINNs) sit between these extremes, but inverse PINNs typically assume a known governing equation with fixed coefficients, leading to identifiability failures when the true dynamics are unknown or state-dependent. We propose SOLIS, which models unknown dynamics via a state-conditioned second-order surrogate model and recasts identification as learning a Quasi-Linear Parameter-Varying (Quasi-LPV) representation, recovering interpretable natural frequency, damping, and gain without presupposing a global equation. SOLIS decouples trajectory reconstruction from parameter estimation and stabilizes training with a cyclic curriculum and Local Physics Hints windowed ridge-regression anchors that mitigate optimization collapse. Experiments on benchmarks show accurate parameter-manifold recovery and coherent physical rollouts from sparse data, including regimes where standard inverse methods fail.
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Machine Learning

Does RL Expand the Capability Boundary of LLM Agents? A PASS@(k,T) Analysis

Does reinforcement learning genuinely expand what LLM agents can do, or merely make them more reliable? For static reasoning, recent work answers the second: base and RL pass@k curves converge at large k. We ask whether this holds for agentic tool use, where T rounds of interaction enable compositional strategies that re-sampling cannot recover. We introduce PASS@(k,T), a two-dimensional metric that jointly varies sampling budget k and interaction depth T, separating capability expansion from efficiency improvement. Our main finding is that, contrary to the static-reasoning result, tool-use RL genuinely enlarges the capability boundary: the RL agent's pass-curve pulls above the base model's and the gap widens at large k rather than converging. The expansion is specific to compositional, sequential information gathering; on simpler tasks RL behaves as prior work predicts. Under matched training data, supervised fine-tuning regresses the boundary on the same compositional tasks, isolating self-directed exploration as the causal factor. Mechanism analysis shows RL reweights the base strategy distribution toward the subset whose downstream reasoning more often yields a correct answer, with the improvement concentrated on how the agent integrates retrieved information. These results reconcile optimistic and pessimistic readings of RL for LLMs: both are correct, on different task types.
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All authors Zhiyuan Zhai, Wenjing Yan, Xiaodan Shao, Xin Wang

Machine Learning · Cross-listed from cs.IT

Regret Tail Characterization of Optimal Bandit Algorithms with Generic Rewards

We study the tail behavior of regret in stochastic multi-armed bandits for algorithms that are asymptotically optimal in expectation. While minimizing expected regret is the classical objective, recent work shows that even such algorithms can exhibit heavy regret tails, incurring large regret with non-negligible probability. Existing sharp characterizations of regret tails are largely restricted to parametric settings, such as single-parameter exponential families. In this work, we extend the $\KLinf$-UCB algorithm of to a broad nonparametric class of reward distributions satisfying mild assumptions, and establish its asymptotic optimality in expectation. We then analyze the tail behavior of its regret and derive a novel upper bound on the regret tail probability. As special cases, our results recover regret-tail guarantees for both bounded-support and heavy-tailed (moment-bounded) bandit models. Moreover, for the special case of finitely-supported reward distributions, our upper bound matches the known lower bound exactly. Our results thus provide a unified and tight characterization of regret tails for asymptotically optimal KL-based UCB algorithms, going beyond parametric models.
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