Machine Learning
Chess-World-Model: A 10M-Game Benchmark for Exact State Tracking from Chess Move Sequences
Benjamin Walker and Terry Lyons
World models require state tracking, which is the ability to maintain a correct latent state across action sequences. Existing
benchmarks are often synthetic or
language-based, limiting their value as tests of structured state updates in realistic domains. We introduce Chess-World-Model, a large-scale state-tracking
benchmark built from 10 million real chess games, where models predict the exact board state reached after a sequence of legal moves. Alongside a held-out real-game split, we include an out-of-distribution test set of uniformly random legal play both at its original trajectory lengths and after matching the human-game length distribution. This tests whether models learn the transition rules rather than shortcuts from common human positions. Prior theoretical and empirical work has shown that
Transformers struggle to state-track, while input-dependent linear RNNs require expressive state-transition
matrices to do so. We therefore
benchmark a causal
Transformer, block-diagonal SLiCE, Mamba-3, and Gated DeltaNet with negative
eigenvalues under a matched interface and training protocol. The recurrent models strongly outperform the
Transformer at approximately 3 and 8 million parameters. Real-game performance largely saturates by the 18 million parameter scale, but length-matched random evaluation continues to distinguish architectures through the largest tested scale of approximately 43 million parameters. Additionally, ablations show that less expressive state-transition mechanisms generally reduce performance on the out-of-distribution splits. Together, these results establish Chess-World-Model as a practical large-scale
benchmark for state tracking that exposes failures model scale would otherwise conceal.
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Machine Learning
Distributionally Robust Set Representation Learning Under Inference-Time Element Corruption
Yankai Chen, Hanrong Zhang, Bowei He et al. (+2 more)
Standard Set Representation Learning methods typically excel on curated data but often overlook the challenge of inference-time element corruption. This refers to scenarios where deployed models encounter element-level degradations, such as outliers or missing components, that may distort set representation and degrade performance. We propose SW-DRSO, a distributionally robust optimization framework tailored for sets. Rather than minimizing loss solely on observed training data, SW-DRSO optimizes a tractable surrogate of the worst-case expected loss over a family of plausible inference-time variations. We introduce a barycentric adversary that approximates the intractable search over corrupted sets by a differentiable training-time optimization over simplex weights. Extensive experiments across four tasks demonstrate that SW-DRSO effectively enhances robustness against corruption while maintaining high overall performance.
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All authors Yankai Chen, Hanrong Zhang, Bowei He, Philip S.Yu, Xue Liu
Machine Learning · Cross-listed from cs.AI
Conformal Certification of Reasoning Trace Prefixes
Matt Y. Cheung, Ashok Veeraraghavan, Hanjie Chen et al. (+1 more)
Language model
reasoning traces are rarely all-or-nothing; they frequently contain valid intermediate steps before a critical error occurs. Existing uncertainty quantification methods typically certify final answers or entire responses, failing to provide statistical guarantees for the proportion of a sequential trace that can be safely retained. To address this, we introduce CROP (Conformal
Reasoning Output Prefixes), a verifier-agnostic calibration procedure for clean-prefix certification. Given any step-level risk proxy, CROP selects a calibrated threshold and returns the longest contiguous prefix whose step risk proxies remain below it, routing the uncertified suffix for downstream review or repair. Assuming exchangeability, CROP rigorously controls the marginal probability that the returned prefix contains an annotated error. Across six process-labeled
reasoning datasets, we demonstrate that standard step-level metrics such as AUROC do not fully capture prefix utility, suggesting verifiers should instead be evaluated by certified prefix length. Furthermore, CROP balances over- and under-withholding and improves downstream repair accuracy by preserving valid intermediate
reasoning while discarding misleading suffixes. Ultimately, this work positions prefix certification as a rigorous, practical bridge between process supervision, abstention, and repair. Code available at https://github.com/matthewyccheung/crop.
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All authors Matt Y. Cheung, Ashok Veeraraghavan, Hanjie Chen, Guha Balakrishnan
Machine Learning
Q-ANCHOR: Federated Quantum Learning with ZNE-guided Correction
Hoang M. Ngo, Quan Nguyen, Wanli Xing et al. (+1 more)
Quantum Federated Learning (QFL) offers a promising framework to train
quantum models across distributed clients while keeping data strictly local. Due to its simplicity and low communication overhead,
Federated Averaging (FedAvg) is the standard aggregation choice in QFL literature. However, deploying QFL on practical hardware exposes a severe double-drift phenomenon: the global model is simultaneously derailed by client drift from non-IID data and hardware bias from noisy
quantum gradient estimates. In this work, we first analyze the convergence of FedAvg under these realistic conditions, mathematically demonstrating that
quantum hardware bias creates a persistent error floor that standard averaging cannot correct. To overcome this limitation, we propose Q-ANCHOR, a
quantum-aware
federated aggregation architecture that anchors server updates with zero-noise extrapolation while applying stateful client correction to suppress both client drift and hardware-induced bias. Our convergence theory proves that Q-ANCHOR successfully mitigates classical client drift while actively reducing the hardware-bias floor. Experimental results demonstrate that Q-ANCHOR achieves significantly more stable training than conventional FL baselines.
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All authors Hoang M. Ngo, Quan Nguyen, Wanli Xing, My T. Thai
Machine Learning
A Predictive Law for On-Policy Self-Distillation From World Feedback
Tommy He, Jerome Sieber and Matteo Saponati
Moving beyond simple scalar rewards toward richer world feedback is a natural path to more scalable RL post-training. On-policy self-
distillation (OPSD) is a promising recent approach that uses arbitrary feedback as learning signal, yet its reliability compared to established methods, such as GRPO, remains unclear. We identify a strikingly consistent linear correlation between the initial student-self-teacher performance gap and the final performance improvement in OPSD. This relationship holds across context types and model families, providing a powerful predictive law for anticipating the outcome of an OPSD configuration without running the full training procedure. Interestingly, we show that this linear predictability holds with model scale, suggesting a potential basis for new empirical scaling laws on larger models with stronger in-context learning capabilities. In essence, our findings show that OPSD performance can be predicted and tuned before training, offering a principled way to incorporate world feedback as a first-class component of the post-training pipeline.
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Machine Learning
Ridge Regression from Poisson Resetting: A Renewal Perspective on Spectral Regularization
Petar Jolakoski
We connect
stochastic resetting from non-
equilibrium statistical physics with ridge regularization in statistical learning. For linear gradient flow, resetting to the origin at rate $r$ produces stationary mean $(X^\top X+rI)^{-1}X^\top y$, exactly the ridge
estimator with penalty $\lambda=r$. This uses the known Laplace-transform relationship between ridge regression and exponential-time averaging of gradient flow, with the exponential time now interpreted as the stationary age associated with Poisson resetting. We then extend this identity to general renewal reset laws: the exponential reset time distribution is the unique renewal law whose stationary mean reproduces scalar ridge in every eigendirection as an exact filter identity for every positive
curvature, while non-exponential renewal laws generate alternative spectral filters. At the fluctuation level, we study a separate additive Ornstein-Uhlenbeck extension with constant
diffusion, interpreted as a stylized SGD approximation. In this setting, the equality holds only at the level of the mean, since the reset process has a nonzero stationary covariance from accumulated OU noise and reset-timing variance, whereas deterministic ridge is a fixed
estimator with the same center. Stylized experiments compare the deterministic renewal-induced filters directly and illustrate when filters induced by non-exponential reset-time laws can differ predictively from ridge. The results for the stationary mean and the induced spectral filters are established for continuous-time gradient flow with isotropic resetting on quadratic objectives; the covariance and risk formulas additionally assume additive noise with state-independent covariance.
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Machine Learning · Cross-listed from cs.RO
Sample-Efficient Diffusion-based Reinforcement Learning with Critic Guidance
Shutong Ding, Zejia Zhong, Zhongyi Wang et al. (+4 more)
Recent advances in reinforcement learning (RL) have achieved great successes by leveraging the multimodality and exploration capability of
diffusion policies. Among these approaches, one representative branch focuses on the sampling-based policy optimization. This design enables better exploration capability of the
diffusion model, particularly at the beginning of training, but suffer from low exploitation in Q-value information, resulting in a slow policy convergence. Another branch pays
attention to gradient-based policy optimization, which sufficiently exploits the gradient of the Q function yet tends to collapse into a unimodal policy with low diversity. To address this issue, we propose CGPO, Critic-Guided
diffusion Policy Optimization, which effectively balances exploration and exploitation with the training-free guidance technique integrated into the denoising process of
diffusion policy. Concretely, CGPO steers action generation toward high-value regions defined by the critic network and uses the guided actions as regression objectives. In this manner, CGPO reduces the time required to obtain high-quality actions and improves final performance with better balance between the exploration-exploitation tradeoff. We validate the effectiveness of CGPO on 5 MuJoCo locomotion tasks, and CGPO achieves state-of-the-art performance compared with existing
diffusion-based RL methods. Notably, CGPO is the first success to incorporate
diffusion policy into real-world RL, with its superior performance on Franka
robot arm grasping tasks. Our official page is released at https://dingsht.tech/cgpo-webpage.
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All authors Shutong Ding, Zejia Zhong, Zhongyi Wang, Ke Hu, Bikang Pan, Jingya Wang, Ye Shi
Machine Learning
Masked Diffusion Modeling for Anomaly Detection
Lixing Zhang, Yuchen Liang and Liyan Xie
Anomaly detection aims to identify samples that deviate from the nominal data distribution and is central to many safety-critical applications. However, developing effective anomaly detection methods for categorical, mixed-type, and discrete sequence data remains challenging and relatively underexplored. Masked
diffusion models provide a natural way to model such data by learning to recover masked values from the remaining visible context. In this paper, we propose Masked
Diffusion for Anomaly Detection (MaskDiff-AD), a forward-only method based on masked
diffusion models trained only on nominal data. Given a test sample, MaskDiff-AD constructs anomaly scores from the difficulty of reconstructing randomly masked coordinates, yielding a content-sensitive score that operates directly on discrete state spaces while avoiding reverse-time sampling. We also develop a non-parametric variant of MaskDiff-AD and provide theoretical guarantees by characterizing Type-I and Type-II errors under a fixed detection threshold. Experiments on fourteen categorical and mixed-type tabular
datasets from ADBench and UADAD, as well as four text anomaly detection
datasets from NLP-ADBench, show that MaskDiff-AD achieves competitive performance against classical,
diffusion-based, and recent tabular/text anomaly detection baselines. Notably, MaskDiff-AD achieves the best overall average rank, outperforming all twelve tabular baseline methods.
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Machine Learning
Jaa-Yeon Lee, Yeobin Hong, Taesung Kwon et al. (+1 more)
Diffusion models generate highly realistic images but often struggle with precise text-image
alignment. While recent post-training methods improve
alignment using external rewards or human preference signals, their performance heavily depends on reward quality and does not directly address
alignment within the
diffusion process itself. Recent reward-free approaches such as SoftREPA demonstrate that optimizing soft text
tokens via contrastive learning can effectively improve text-image representation
alignment, outperforming standard parameter-efficient fine-tuning baselines. However, the contrastive formulation can excessively penalize negative pairs, which manifests as characteristic failure cases such as over-counting and repetition. To address this issue, we propose a lightweight, reward-free post-training method that refines soft
tokens by integrating contrastive
alignment guidance directly into the score-matching objective of
diffusion models. By assigning
alignment directions at the score level, our approach mitigates these limitations and yields more coherent and semantically faithful generations. Experiments show that our method matches SoftREPA while substantially improving its failure cases, achieving over 35% improvement in counting accuracy on the GenEval
benchmark. Our method is seamlessly applicable to existing
diffusion backbones (SD1.5, SDXL, and SD3), and is complementary to existing RL-based
diffusion post-training methods. Project page: https://jaayeon.github.io/AGSM
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All authors Jaa-Yeon Lee, Yeobin Hong, Taesung Kwon, Jong Chul Ye
Machine Learning · Cross-listed from cs.CL
Latent Performance Profiling of Large Language Models
Tanmoy Chakraborty, Ayan Sengupta, Suparna Bhattacharya et al. (+7 more)
Large
language models (LLMs) frequently achieve impressive scores on standardized
benchmarks, yet accuracy alone offers a limited view of their capabilities. Evaluating open-source LLMs on leaderboards faces persistent issues such as data contamination, a narrow task scope, and poor
alignment with real-world reliability.
Benchmark-based evaluations such as MMLU-Pro, BBH, or IFEval primarily capture what a model outputs on fixed test sets, not how it processes information, calibrates uncertainty, or structures internal knowledge. In this article, we advocate for a shift from
benchmark-centric evaluation toward a complementary, state-centered intrinsic assessment of LLMs. To this end, we introduce Latent Performance Profiling (LPP) — a framework that derives task-agnostic diagnostics from hidden activations and output distributions. LPP defines a set of scalar metrics on a model's latent representations and dynamics, revealing traits that enable interpretable comparisons and uncover hidden vulnerabilities. Unlike static accuracy scores, LPP provides stable, architecture-sensitive signatures across models of similar size. With extensive empirical analyses across eight LLMs, spanning a size range of 0.5B-14B, we demonstrate that models with similar
benchmark scores can exhibit contrasting latent profiles, such as differences in
entropy or compressibility. Guided by these insights, we design synthetic probes for uncertainty and symbolic
reasoning that align with intrinsic metrics while decoupling from leaderboard bias. We recommend reporting LPP alongside
benchmarks to provide a deeper, interpretable understanding of model behavior, enabling more reliable model selection, safety assessment, and evaluation beyond surface-level accuracy.
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All authors Tanmoy Chakraborty, Ayan Sengupta, Suparna Bhattacharya, Partha Pratim Chakrabarti, Amlan Chakrabarti, Supratik Chakraborty, Partha Pratim Das, Lipika Dey, Richa Singh, Mayank Vatsa
Machine Learning
Test Time Training for Supervised Causal Learning
Zizhen Deng, Jiaru Zhang, Rui Ding et al. (+5 more)
Supervised Causal Learning (SCL) has shown promise in causal discovery by framing it as a supervised learning problem. However, it suffers from significant out-of-distribution generalization challenges. We reveal three limitations of previous SCL practices: a significant performance gap between synthetic
benchmarks and real-world data, fragility to distribution shifts, and failure in compositional generalization, collectively questioning its real-world applicability. To address this, we propose Test-Time Training for Supervised Causal Learning (TTT-SCL), a novel framework that dynamically generates training sets explicitly aligned with any specific test instance. We demonstrate the correlation between TTT-SCL and score-based methods, and design an efficient module for generating training sets based on the classic scoring function. Experiments on synthetic
benchmarks, pseudo-real and real-world
datasets demonstrate that TTT-SCL significantly outperforms existing SCL and traditional causal discovery methods.
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All authors Zizhen Deng, Jiaru Zhang, Rui Ding, Huang Bojun, Jinzhuo Wang, Qiang Fu, Shi Han, Dongmei Zhang
Machine Learning · Cross-listed from cs.MA
Discovering Cooperative Pipelines: Autoresearch for Sequential Social Dilemmas
Víctor Gallego
We study two-level autoresearch for cooperation: an outer-loop AI
agent autonomously redesigns the inner-loop pipeline of an LLM policy-synthesis system for multi-
agent Sequential Social Dilemmas (SSDs). A researcher
agent $\mathcal{R}$ (run as a coding
agent) reads the inner-loop source code, edits system
prompts, feedback functions, helper libraries, and iteration logic, runs evaluations, and decides what to keep, following the autoresearch paradigm. Across two games (Cleanup and Gathering), two policy-synthesizer LLMs, and two welfare objectives (utilitarian efficiency and Rawlsian maximin), the researcher reliably exceeds hand-designed baselines, sharply tightens run-to-run variance, and outperforms
prompt-only optimization. The discovered pipelines are objective-dependent: only under maximin does the researcher inject an explicit
fairness mechanism into synthesizer pipelines, a class of mechanism that is absent from its own objective-agnostic system
prompt and from every efficiency-optimized pipeline. This supports an information-design reading in which the researcher chooses what to reveal to the boundedly rational synthesizer as a function of the welfare objective. Code at https://github.com/vicgalle/autoresearch-social-dilemmas.
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Machine Learning
MIC: Maximizing Informational Capacity in Adaptive Representations via Isotropic Subspace Alignment
Dang Nguyen Hong, Nhi Ngoc-Yen Nguyen and Huy-Hieu Pham
Although multi-scales representation learning enables elastic-dimension
embeddings, nested subspaces often suffer from dimensional redundancy and spectral collapse. To address this, we introduce MIC, a framework that optimizes the
geometric landscape of multi-granular
embeddings through isotropic subspace
alignment. MIC employs Soft Collapse Regularization (SCR) to mitigate redundancy between prefix and residual subspaces via cross-correlation penalties, alongside Spectral Isotropy Regularization (SIR) to ensure hyper-spherical uniformity in low-dimensional prefixes. By unifying these strategies through a self-
distillation objective, MIC generates semantically dense representations that maintain high discriminative power. Our experiments demonstrate that MIC significantly outperforms standard baselines, particularly in high-compression scenarios where maintaining informational capacity is most critical.
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Machine Learning
Improving Adversarial Robustness of Attribution via Implicit Regularization
Amir Mehrpanah, Matteo Gamba and Hossein Azizpour
The
adversarial robustness of attributions is a fundamental requirement for reliable explainability in deep learning, yet existing approaches typically rely on computationally expensive explicit regularization. In this work, we show that attribution robustness can arise implicitly from the learning dynamics of standard
stochastic gradient descent. We theoretically motivate this effect through connections between parameter-space and input-space
curvature, and validate it across architectures,
datasets, and attribution methods, with negligible computational overhead. In contrast, we prove that such robustness gains often does not transfer to
attention-based attribution under softmax normalization, due to inherent
entropy constraints, and we validate this limitation experimentally. Finally, we show that replacing softmax
attention with kernel-based
attention restores the robustness gains in
transformer models. Our results highlight learning dynamics as a principled and practical mechanism for robust explainability, and reveal fundamental limitations of
attention-based attribution under normalization.
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Machine Learning · Cross-listed from cs.CV
Genetically Aligned Patient Representations Improve Hematological Diagnosis
Muhammed Furkan Dasdelen, Fatih Ozlugedik, Ilaria Looser et al. (+3 more)
Multimodal alignment of histopathology encoders with transcriptomic and genomic data has been shown to significantly improve performance in downstream diagnostic tasks. Hematological cytology is unique in that visual single-
cell evaluation is often paired with cytogenetics and molecular genetics for blood cancer diagnosis. In this study, we present a framework to align single white blood
cell images with chromosomal aberrations (karyotype) and somatic mutations from targeted gene panels. Our training strategy follows a two-stage approach: (i) self-supervised,
vision-only pretraining of a
transformer aggregator using an iBOT head on a cohort of over 1500 patients, and (ii) genetic
alignment via supervised contrastive loss on acute myeloid leukemia patients. Our genetically aligned patient encoder improves hematological diagnostic tasks, outperforming slide-level histopathology foundation models. Additionally, the model provides off-the-shelf
retrieval capabilities for diseases and genetic alterations. Incorporating genetic data into patient encoders increases the quality of patient representations, providing a framework that aligns with clinical diagnostic workflows and paves the way for future
multimodal hematology-specific AI. The code and model weights are available at https://github.com/marrlab/GenBloom.
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All authors Muhammed Furkan Dasdelen, Fatih Ozlugedik, Ilaria Looser, Rao Muhammad Umer, Christian Pohlkamp, Carsten Marr
Machine Learning · Cross-listed from cs.CR
Fingerprinting Inference Systems of Large Language Models
Anna Wimbauer, Jonas Möller, Erik Imgrund et al. (+1 more)
The behavior of LLMs does not depend solely on the model itself. Components of the inference system, such as the inference engine,
attention backend, and hardware platform, subtly influence how inputs are processed. These components differ in their implementations and thereby induce small numerical deviations across systems when running the same model. While prior work has established the theoretical existence of such deviations, their security implications have remained unexplored. In this paper, we show that these deviations are characteristic of specific components and propagate to observable textual outputs, exposing the inference system to any party that can query the model. Building on this observation, we introduce a fingerprinting method that analyzes the
prompt-response behavior of LLMs to identify components of the inference system. Our empirical evaluation demonstrates that the inference engine,
attention backend, and underlying hardware platform can be identified reliably, even when the LLM is operated at non-zero temperature. We show that preventing fingerprinting is fundamentally hard, as it would require eliminating numerical differences between hardware and software stacks. We therefore propose partial mitigations and discuss their impact.
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All authors Anna Wimbauer, Jonas Möller, Erik Imgrund, Konrad Rieck
Machine Learning · Cross-listed from cs.CV
EVL-ECG: Efficient ECG Interpretation With Multi-Aspect Heterogeneous Knowledge Distillation
Dang Nguyen Hong, Nhi Ngoc-Yen Nguyen and Huy-Hieu Pham
High-fidelity ECG interpretation is increasingly reliant on massive foundation models, yet their deployment in clinical edge-care remains hindered by extreme computational demands. While knowledge
distillation (KD) is a promising solution, traditional methods fail to capture the complex spatio-temporal dependencies of ECG signals when transferring knowledge across heterogeneous architectures. In this paper, we propose EVL-ECG, a framework specifically designed for cross-architecture
distillation of cardiac diagnostic logic. EVL-ECG introduces three ECG-aware innovations: (1) Multi-Head Cross-
Attention Alignment, which harmonizes architectural discrepancies to preserve fine-grained morphological features; (2) Optimal Transport-based Visual Feature Matching, utilizing optimal transport to maintain global structural relationships across ECG leads despite mismatched
token representations; and (3)
Geometric Intra-Architecture Relation Matching, which distills the latent diagnostic
reasoning of the teacher model. Evaluations across ECG
benchmarks demonstrate that EVL-ECG yields improvements of up to 2.4% AUC and 1.1% clinical accuracy over existing baselines. Notably, EVL-ECG establishes an efficient 2B-parameter ECG foundation model, suitable for resource-constrained clinical environments.
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Machine Learning
A Fully Convolutional Approach to Denoising 2D Correlation Spectra
Nisar Nellikunnummel, Andi M Barbour, Lutz Wiegart et al. (+2 more)
We present a fully convolutional denoising autoencoder (FC-DAE) tailored for two-dimensional representations of dynamic correlations that is applicable to many experimental techniques. Here, we demonstrate its performance on two-time intensity correlation functions ($C_2$) from X-ray
photon correlation spectroscopy (XPCS). Unlike conventional denoising autoencoders that are typically restricted to fixed input sizes, the FC-DAE accepts inputs of arbitrary dimensions while preserving correlation structures across diverse dynamical regimes. The model is trained using experimentally derived $C_2$ data collected at NSLS-II beamlines, with data augmentation applied to expand the diversity of the
dataset and reduce overfitting. The FC-DAE successfully recovers intricate dynamical features in low signal-to-noise conditions while maintaining structural fidelity. To assess reconstruction reliability, we employ quantitative metrics to evaluate structural fidelity and identify potential model-induced bias. Our results demonstrate that the FC-DAE provides robust denoising performance with high computational efficiency, enabling recovery of XPCS dynamics under
photon-limited and low-dose measurement conditions.
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All authors Nisar Nellikunnummel, Andi M Barbour, Lutz Wiegart, Tatiana Konstantinova, Anthony M DeGennaro
Machine Learning · Cross-listed from cs.CR
Honeyval: A Comprehensive Evaluation Framework for LLM-powered HTTP Honeypots
Mark Vero, Fabian Kaczmarczyck, Ivan Petrov et al. (+6 more)
Honeypots are decoy systems mimicking real system components designed to defend against cyber attacks. Recently, LLMs increasingly serve as simulation backbones for honeypots. They enable defenders to construct high-interaction honeypots with low system security risks. However, LLM-powered honeypot development lacks a unified evaluation framework. Most evaluations consist of measuring response similarity on fixed commands, manual testing, or real-world deployment. These methods are often not scalable for development, reproducible across evaluations, representative of practical attacks, or adaptable to various attacker and honeypot configurations. In this work, we bridge this gap and propose Honeyval, a comprehensive evaluation framework for LLM-powered HTTP honeypots. We address the limitations of prior evaluations by grounding the honeypots in 16 backend applications, using AI hacking
agents as attackers, employing two control tasks to monitor
agent and honeypot capabilities across customizations, and defining clear and verifiable exploit goals for the attacker. Using Honeyval, we conduct an extensive evaluation of recent cost-efficient LLMs as HTTP honeypots. Our experiments highlight the promise of LLM-powered honeypots; they lead to substantially longer interactions with the attacker than rule-based baseline honeypots and are far less frequently detected even by frontier models, all while, on average, preserving a running cost advantage against agentic attackers. Further, we experiment with different counter-offensive honeypots configurations, and observe unique trade-offs, such as longer interactions at the cost of increased detection.
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All authors Mark Vero, Fabian Kaczmarczyck, Ivan Petrov, Ilia Shumailov, Jamie Hayes, Niels Heinen, Tianqi Fan, Luca Invernizzi, Martin Vechev
Machine Learning
From Short Histories to Long Futures: Horizon-Aware Graph Neural Networks for Long Horizon Forecasting
Zesheng Liu and Maryam Rahnemoonfar
Accurate long-range prediction of geophysical systems is difficult due to strongly nonlinear dynamics, the high computational cost of full-physics simulations, and the error accumulation that arise when one-step autoregressive surrogates are rolled out over decades. Deep neural network can serve as efficient emulators, but most are trained only for next-step prediction and often drift or become unstable as the forecast horizon grows. We propose a multi-horizon graph neural network emulator that learns state-to-state transitions from a single current time to multiple future lead times within one unified model. The physical domain is represented as a graph, where nodes correspond to spatial locations with time-varying geophysical attributes and edges encode local spatial interactions. Given the current graph state, the model predicts the future
evolution of key fields, ice thickness and ice velocities at all nodes, using a shared graph backbone with separate output branches for each target variable. To improve stability, the network predicts state increments relative to the current state, which are then added back to reconstruct future states. Training jointly optimizes all lead times with a unified regression objective, and inference uses a coarse-to-fine rollout that advances with larger jumps and selectively refines with shorter jumps to reduce drift and avoid redundant computation. Experiments on multi-decadal Pine Island Glacier simulations show that our approach achieves higher long-range accuracy and improved stability than both (i) an initial-state baseline that predicts each future time directly from the starting state and (ii) a standard single-step autoregressive rollout, producing a more reliable emulator for downstream
climate and sea-level studies.
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Machine Learning · Cross-listed from cs.AI
Learning to Reason About Implicit Multimodal Harm: From Diagnosis to Generalization
Anisha Saha, Varsha Suresh, Teodora Kamova et al. (+3 more)
A benign image paired with a benign caption can become harmful only in combination, making detection fundamentally a cross-modal
reasoning problem. Existing
multimodal harm
benchmarks evaluate only classification accuracy, leaving unclear whether models identify the cross-modal mechanism that produces harm. We introduce MuPHI (
Multimodal Pragmatic Harm Interpretation), a controlled diagnostic
benchmark in which harm arises purely from image-text composition, with benign counterfactuals and annotated harm rationales. Using MuPHI, we systematically evaluate where compositional harm
reasoning breaks in
vision-
language models (VLMs). MuPHI reveals that VLMs reliably ground each modality yet fail to bind the evidence into the harm mechanism and their predictions respond weakly to label-determining counterfactual interventions. Moreover, existing harm detection approaches trained on labels substantially improves in-domain (ID) detection but transfers poorly across harm distributions. We therefore propose Compositional Harm Interpretation Learning (CHIL), which rewards evidence identification in each modality, cross-modal binding and verdict consistency in the
reasoning chain rather than just predicted label. CHIL improves 81% OOD transfer evaluations by an average of +2.5 macro-F1 and correct counterfactual flip rate by up to +3.8 and +5.4 % points, while also improving overall
reasoning quality over label-only optimization. These results suggest that optimizing how a model reasons, not just what it concludes, offers a promising direction for
multimodal safety systems that generalize beyond
dataset-specific correlations.
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All authors Anisha Saha, Varsha Suresh, Teodora Kamova, Sophia Wiedmann, Timothy Hospedales, Vera Demberg
Machine Learning · Cross-listed from cs.HC
A Domain-Informed Multi-Objective Framework for EEG Channel Selection in Motor Imagery BCIs
Dekka Muni Kumar, Dhruba Jyoti Kalita and Yogesh Kumar Meena
Motor imagery (MI) classification using electroencephalography (
EEG) signals is essential for advancing
brain-computer interfaces (BCIs). Traditional
EEG channel selection methods often face limitations, such as dependency on single-objective criteria and susceptibility to local optima. To address these challenges, this work proposes a multi-objective optimisation framework that employs non-dominated sorting genetic
algorithm, multiple-objective particle swarm optimisation, and a multi-objective evolutionary
algorithm based on decomposition. Our approach effectively balances spatial relevance, using a Gaussian kernel, and functional discriminability, which assesses intratrial task-related desynchronisation, thereby improving performance. We evaluated this framework on four
EEG datasets: Physionet, OpenBMI, HighGamma, and BCIIV-2A. The proposed approach successfully identifies compact, relevant channel subsets concentrated around sensorimotor cortex regions linked to MI activity, addressing the prevalent challenges of dimensionality and complexity inherent to traditional techniques. Furthermore, the framework achieved classification performance of 87%, 71%, 75%, and 65% on the Physionet, OpenBMI, HighGamma, and BCIIV-2A
datasets, respectively. By outperforming existing single-objective and accuracy-based methods, and those relying on fixed subsets, these findings demonstrate that this new multi-objective optimisation framework can enhance MI-based BCI performance while facilitating compact channel configurations with reduced computational complexity, making them better suited for wearable, portable, and real-time BCI applications.
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Machine Learning · Cross-listed from cs.NI
TraceCodec: A Compiler-Backed Neural Codec for Network Traffic Traces
Junhui Ding, Xinchen Zhang, Xiaohui Xie et al. (+1 more)
Critical networking workflows require high-fidelity packet captures (PCAPs) for testing, security analysis, and protocol validation, not just statistical flow-level summaries. Recent packet generators have demonstrated protocol-constrained PCAP synthesis, but many operate on raw or near-raw packet representations. These representations can entangle learned behavioral choices with deterministic protocol rules and make packet correctness depend on post-hoc repair. We identify the decode interface as a key bottleneck and present TraceCodec, a compiler-backed neural codec for stateful multi-flow traces. TraceCodec lifts each parsed packet into a timed packet action with explicit flow slots and transport cues, learns a continuous per-packet latent, and uses a state-aware deterministic compiler to decode actions to PCAPs while managing endpoint assignment, TCP sequence and acknowledgment state, declared compatibility constraints, and packet rendering. On CICIDS2017 Monday, TraceCodec matches packet count, protocol composition, and flow population to within 0.03%; raw-field baselines produce substantially larger flow-count and TCP-event errors under the same non-repair policy. In a matched flow-matching continuation setup, TraceCodec yields complete decoded suffixes in 100% of CICIDS2017 cases and 98.44% of MAWI cases, versus at most 10.94% for raw-field latent controls. Structural diagnostics further show that TraceCodec preserves TCP transitions and multi-flow interleaving. Together, these results support TraceCodec as a generator-facing latent interface with a deterministic path back to usable packet traces.
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All authors Junhui Ding, Xinchen Zhang, Xiaohui Xie, Shinan Liu
Machine Learning · Cross-listed from cs.IT
CRB-Guided Framework Design and Resource Allocation for Indoor mmWave ISCC Systems
Zhonghao Liu, Yahao Ding, Yinchao Yang et al. (+1 more)
Integrated sensing, communication, and computation (ISCC) provides a promising framework for indoor human-centric applications. In these applications, short-term human pose prediction facilitates continuous human tracking and resource allocation in advance. In this paper, we propose a Cramer-Rao bound (CRB) guided resource allocation framework for indoor mmWave ISCC systems to minimize the human pose prediction error under communication, latency, and energy constraints. We characterize the impact of sensing power on range-estimation uncertainty and point-cloud perturbation based on the CRB. To capture the impact of computation resources on prediction performance, we adopt an adaptive-depth Mamba-based pose prediction model, where lightweight prediction heads are attached after every layer to enable inference with different model depths. With this unified sensing-computation modeling, we establish a quantitative relationship among sensing power, model depth, and prediction error. Furthermore, we formulate a joint resource allocation problem to minimize the pose prediction error. To solve this problem efficiently, we develop an alternating optimization (AO)-based
algorithm, where closed-form solutions are derived for the sensing power and model depth update steps. Simulation results show that the proposed scheme significantly reduces pose prediction error compared with baseline methods, validating its effectiveness for resource-constrained indoor human-centric ISCC systems.
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All authors Zhonghao Liu, Yahao Ding, Yinchao Yang, Mohammad Shikh-Bahaei
Machine Learning · Cross-listed from cs.RO
Fisher-Preserving Guidance: Training-Free Manifold Constraints for Safe Diffusion Control
Hao Ren, Zetong Bi, Yiming Zeng et al. (+5 more)
Diffusion models are effective for waypoint prediction in visual
navigation, but standard sampling and test time guidance can produce unreliable or inefficient trajectories when updates drift off the training
manifold. We propose Fisher Preserving Guidance with Outer Product Span Projection, a training-free inference method that avoids large Fisher drift associated with off-distribution actions while optimizing a task objective. Our method computes the Fisher-preserving update via a low-rank Jacobian factorization, requiring only a single backward pass per step and enabling real-time use. We further introduce Truncated Fisher Denoising Sensitivity as an uncertainty signal and use it for robust multi-sample action blending. Experiments on toy and realistic
navigation benchmarks, including Maze2D with TSDF-based guidance, PushT with official
Diffusion Policy weights, and visual
navigation in simulation and on real
robots, demonstrate consistent improvements in performance over strong
diffusion-policy baselines without additional training.
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All authors Hao Ren, Zetong Bi, Yiming Zeng, Le Zheng, Zhi Li, Zhaoliang Wan, Lu Qi, Hui Cheng
Machine Learning
CLUBench: A Clustering Benchmark
Feng Xiao, Dazhi Fu, Chris Ding et al. (+1 more)
Clustering is a fundamental problem in data science with a long-standing research history, yielding numerous insightful
algorithms. Despite this progress, a systematic and large-scale empirical evaluation that jointly considers conventional
algorithms, deep learning-based methods, and recent foundation model-based clustering remains largely absent, leading to limited guidance on
algorithm selection and deployment. To address this gap, we introduce CLUBench, a comprehensive clustering
benchmark comprising 24
algorithms of diverse principles evaluated on 131
datasets across tabular, text, and image data, involving 178,815 experiments. Importantly, our analyses of (i) the impact of hyperparameter tuning,(ii) the impact of data types and characteristics,(iii) the impact of pretrained
embeddings,(iv) large
language model-based clustering,(v) the similarity of
algorithms, and (vi) the low-rank structures of performance
matrices, yield meaningful insights and promising pathways for clustering research. For instance, our study reveals that: 1) All evaluated deep clustering methods do not exhibit a significant advantage compared with the top-performing conventional clustering
algorithms (e.g., KMeans, SpeClu) in terms of average performance; 2) For image and text clustering tasks, combining pretrained
embeddings with conventional clustering
algorithms (e.g., KMeans, SpeClu) offers effective and efficient clustering; 3) Clustering remains a challenging and nontrivial problem, even in the era of increasingly dominant foundation models. Moreover, we propose to use the low-rank structure in cross-model performance
matrices to efficiently approximate the overall performance evaluation in practical applications. We further demonstrate the feasibility of model selection based on the performance
matrices across all hyperparameter configurations.
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All authors Feng Xiao, Dazhi Fu, Chris Ding, Jicong Fan
Machine Learning
Treatment-Conditioned Diffusion for Forecasting Neurodegenerative Disease Progression
Danylo Boiko and Viktoriia Mishkurova
Forecasting the progression of neurodegenerative diseases, such as Parkinson's disease, is essential for effective long-term planning and personalized therapeutic intervention. Existing systems typically produce scalar clinical scores that ignore the rich structure of longitudinal neuroimaging, while traditional generative approaches suffer from a loss of anatomical details and blurring subtle progression patterns. To address this, we introduce a novel treatment-conditioned
diffusion framework that predicts high-fidelity future
brain states by conditioning the generative process on patients' screening DaTscan images and levodopa equivalent daily dose over one year. The pipeline uses a
Transformer-based encoder to represent non-linear, time-dependent pharmacological dynamics and optimizes generation through a multi-weight region-of-interest mask that focuses on biologically critical areas. Experimental evaluation shows that our framework maintains sharp anatomical boundaries and significantly improves clinical fidelity relative to the baseline, achieving 14.0% lower MSE, 7.2% lower MAE, and 4.9% higher SSIM.
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Machine Learning · Cross-listed from cs.CL
Does The Way You Plan Matter? An Empirical Study of Planning Representations for LLM Web Agents
Alejandra Zambrano, Sara Vera Marjanovic, Imene Kerboua et al. (+2 more)
Despite recent advances, LLM-based web
agents still struggle with limited exploration, omission of critical steps, and sensitivity to task constraints. Prior work suggests that many of these failures stem from weaknesses in planning, yet the impact of alternative natural
language plan representations remains unexplored. To address this, we introduce PlanAhead, a static planner-executor framework that evaluates the impact of plan representation on
agent performance. We first automatically categorize WebArena tasks into 3 difficulty levels, enabling consistent difficulty grading without human annotation. Then we systematically evaluate 4 different plan representations on the tasks categorized as hard: sequential subgoals, narrative, pseudocode, and checklist; across different families of
multimodal LLM-powered
agents(OpenAI, Alibaba, and Google). To account for
stochastic variability, we introduce a novel decomposition of
agent Success Rate (SR) into 2 interpretable evaluation metrics: Achievement Rate (AR) and Solved-Task Consistency (STC). Our results show that both, the plan formulation and the underlying LLM generating the plan, significantly influence web-
agent robustness and task success.
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All authors Alejandra Zambrano, Sara Vera Marjanovic, Imene Kerboua, Xing Han Lù, Leila Kosseim
Machine Learning
A Triple-Modal Contrastive Learning Framework with Sequence, Graph, and 3D Features for Drug-Target Interaction Prediction
Le Xu, Xi Zhang, Dan Luo et al. (+2 more)
Accurate prediction of drug-target interactions (DTI) is critical for drug discovery. Existing methods often rely on single-modal representations (e.g., sequences or graphs) or combine only two modalities, overlooking 3D structural features. To address this challenge, we propose TriMod-DTI, a triple-modal contrastive learning framework that incorporates 1D sequences, 2D graphs, and 3D structures of drugs and
proteins, obtaining the universal and complementary feature representations for DTI prediction. We design a Feature Extractor to capture drug and target features across the three modalities, thereby enriching their representations. We further propose a triple-modal contrastive learning strategy to align different modal representations of the same drug or
protein in the latent space. By constructing cross-modal positive and negative sample pairs, this approach enhances the model's discriminative ability. Experiments on three
benchmark datasets demonstrate that TriMod-DTI outperforms state-of-the-art methods. The ablation studies validate the contributions of each modality. Moreover, case studies highlight its practical potential for DTI prediction and drug discovery.
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All authors Le Xu, Xi Zhang, Dan Luo, Ting Wang, Xuan Lin
Machine Learning
Midpoint Generative Models
Daniil Shlenskii, Nikita Gushchin, Lev Novitskiy et al. (+2 more)
We introduce Midpoint Generative Models (MGM), a principled framework for training one-step generative models. MGM is based on a simple
symmetry of Flow Matching with linear interpolation: when the two endpoint distributions coincide, the corresponding drift field vanishes at the midpoint time, $t=1/2$. We show that the norm of this field defines a valid discrepancy between distributions, which we call the Midpoint Divergence. We extend this discrepancy beyond the midpoint by introducing randomly flipped interpolations and further generalize it by replacing deterministic linear Flow Matching interpolations with symmetric
stochastic interpolants, yielding a generalized Midpoint Divergence. Finally, we derive a variational formulation of our generalized divergence, yielding a tractable objective for training a one-step generator. The resulting MGM
algorithm offers an effective and theoretically grounded approach to generative modeling, achieving competitive performance against existing one-step generative modeling methods.
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All authors Daniil Shlenskii, Nikita Gushchin, Lev Novitskiy, Dmitry V. Dylov, Alexander Korotin