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Sunday 23 August

Machine Learning

Dynamics-Aware Weighting for Deep Learning Forecasts of Chaotic Systems

Deep learning surrogates have become powerful tools for simulating and forecasting complex dynamical systems, yet their utility remains limited by catastrophic error accumulation during long-term autoregressive rollouts. This behavior is partly tied to the nature of the underlying systems: chaotic spatiotemporal systems visit phase space unevenly, with dynamics dominated by recurrent, low-dimensional quiescent states and characterized by rare and dynamically complex regime transitions. Trained under a sample-wise uniform objective, standard neural surrogates allocate their finite capacity to the statistically more numerous low-dimensional quiescent states, systematically under-representing the transient regimes that trigger disproportionate, localized errors. Existing imbalanced-regression methods tackle this issue by reweighting samples according to target-space density. However, statistical target-space rarity does not coincide with the intrinsic dynamical rarity encoded in the recurrence geometry of the attractor. To address this, we introduce Dynamics-Aware Weighting (DAW), a data-centric objective reweighting framework. Using the local dimension $d$ from dynamical systems theory as an a priori measure of a state's dynamical complexity, DAW reshapes the loss landscape to allocate representational capacity toward the sparse, high-$d$ regimes where forecast errors are systematically large. On the chaotic KS equation, DAW consistently outperforms uniform training as well as weighting based on target-space rarity, and its randomly permuted ablation, reducing long-term autoregressive error relative to all baselines. Event-level analysis shows that DAW achieves this by suppressing the localized error amplifications incurred during sharp jumps in the local dimension $d$, which typically accompany complex physical processes such as wave-merging in the KS system.
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Machine Learning · Cross-listed from cs.CL

Length-Adaptive Decoding for Masked Diffusion Machine Translation

Machine translation tests masked diffusion language models (dLLMs) because every source token must be rendered faithfully, while fixed canvas decoding must choose target length before denoising. Existing masked diffusion decoding work mainly studies token unmasking order, leaving this length decision under-explored despite its direct effect on coverage and redundancy. We introduce Entropy-Valley (EV), a training-free length selector that scores candidate target canvases by mean predictive entropy from all-mask forward passes and selects the canvas the backbone is most prepared to fill. Relative to a baseline using training corpus length statistics, EV recovers 64.9%, 65.3%, and 33.0% of the COMET-22 gain from reference target lengths on En$\to$Zh, Zh$\to$En, and En$\to$De. Our diagnostics show that denoising-friendly lengths need not match reference lengths. Evaluation by three translation experts supports the En$\leftrightarrow$Zh adequacy gains, with stronger evidence on Zh$\to$En. Compared with a LLaMA-3-8B autoregressive (AR) model trained on the same fine-tuning data, the EV system ties on En$\to$Zh and leads on Zh$\to$En; an oracle-length diagnostic further shows that, in this masked diffusion MT setting, deciding which tokens to reveal first matters less than how the target length is supplied.
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All authors Yan Zhan, Mengkai Hou, Wanting Zhang, Zhijun Gao

Machine Learning · Cross-listed from cs.CV

GAN-Diff : Coupling Pretrained WGAN-GP Features with Conditional Diffusion U-Nets

Generative adversarial networks (GANs) can provide efficient image generation, while diffusion models offer high-quality image restoration but require iterative sampling. This paper presents a hybrid GAN-guided diffusion framework that uses a pretrained Wasserstein GAN with gradient penalty (WGAN-GP) as a feature prior for conditional diffusion-based image restoration. Intermediate features from the frozen WGAN-GP generator are incorporated into a diffusion U-Net through cross-attention and remain fixed during the DDIM sampling process. The framework is evaluated on two restoration tasks, Gaussian denoising and 2Xsuper-resolution, using CelebA face images. During development, several sources of instability were identified and addressed, including adversarial learning-rate imbalance, inappropriate diffusion initialization, excessive corruption, and insufficient parameter averaging. The resulting framework consistently improves the quality of both degraded and low-resolution images. In particular, it improves denoising performance by 4.40 dB in PSNR and super-resolution performance by 3.70 dB over their respective input baselines. These results demonstrate the potential of a frozen GAN feature prior to guide diffusion models toward stable and effective image restoration.
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All authors Saif Ahmed, Asadullah Hil Galib, S.M. Riaz Rahman Antu, Ahmed Faizul Haque Dhrubo, Souvik Pramanik, Mohammad Abdul Qayum, Mohsin Sajjad, Mohammad Ashrafuzzaman Khan

Machine Learning

Toward a First-Principles Update Geometry for the Language-Model Head

Muon motivates designing optimizer geometry around the function of each parameter block and uses the spectral norm for hidden linear layers. For the language-model head, the spectral norm is not a faithful measure of functional change. Softmax removes shared logit shifts, whereas the spectral norm can assign arbitrarily large size to updates that change no output probability. We therefore treat the LM head and softmax as one module and derive an update geometry for their composition. Hilbert's projective distance respects this invariance as it measures the largest change in pairwise log odds. For an update $S$ with token rows $s_i^\top$, we show that the largest Hilbert distance over $\left\lVert h\right\rVert_2\leq H$ is exactly $H D(S)$, where $D(S)=\max_{i<j}\left\lVert s_i - s_j\right\rVert_2$ is the Euclidean row diameter. This diameter replaces the spectral norm in the resulting Muon-style steepest descent problem. An exact solution is possible, but its direct formulation contains one $d$-dimensional vector variable for every token pair. For a vocabulary size of approximately $50$k, this means more than one billion token pairs, making the calculation impractical at every training step. We instead impose a stronger common-ball constraint and derive projected RowNorm as an $O(Vd)$ solution. For the exact RowNorm oracle, we prove that its first-order decrease is at least $1/\sqrt{2}$ of the exact diameter-constrained optimum. With Muon on the backbone, experiments across three seeds at 190M, 380M, and 640M parameters show that RowNorm reduces mean final step diameters and empirical Hilbert RMS perturbations by factors of $45$–$60$ and $12$–$15$, respectively, with only a $0.0057$–$0.0153$ increase in mean final validation loss.
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All authors Aditya Somasundaram, Charles Guille-Escuret, Alexander Moreno, Zhengzhong Liu, Eric Xing

Machine Learning · Cross-listed from math.AP

Sharp Barron Regularity Results for Coulombic Many-Electron Wave Functions

We establish sharp Barron regularity for Coulombic many-electron wave functions after extraction of the universal cut-off Jastrow factors. Following the factorization of Fournais et al.~\cite[Definition~1.4]{FournaisEtAl2005}, for a Coulombic eigenfunction $\psi$ we define the successive quotients by \[ \phi=e^{-F_{2,\mathrm{cut}}}\psi \quad\text{and}\quad \phi_3=e^{-F_{3,\mathrm{cut}}}\phi=e^{-(F_{2,\mathrm{cut}}+F_{3,\mathrm{cut}})}\psi. \] Then \[ \phi,\phi_3\in\mathcal{B}^s(\mathbb{R}^{3N}) \qquad\text{for every }s<2. \] This range is optimal among universal factorizations. No factor depending only on the particle number and the nuclear data, but not on the eigenfunction or its eigenvalue, can make every corresponding quotient belong to $\mathcal{B}^2$. We also determine the exact endpoint growth. Writing $\varepsilon=2-s$, we prove that, for either $u=\phi$ or $u=\phi_3$, there is a computable constant $M$ independent of $\varepsilon$ such that \[ \left\|u\right\|_{\mathcal{B}^{2-\varepsilon}}\leq\frac{M}{\varepsilon^2}\left\|u\right\|_{\mathcal{B}^1}. \] For the unperturbed two-electron atom we prove, with a constant independent of $\varepsilon$, \[ \left|\left\|\phi_3\right\|_{\mathcal{B}^{2-\varepsilon}}-\frac{32\pi Z\lvert\phi_3(0,0)\rvert}{\varepsilon^2}\right|\leq\frac{C}{\varepsilon}. \] Hence the quadratic rate in the upper bound is sharp whenever $\lvert\phi_3(0,0)\rvert\neq0$, as is the case for the ground state.
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Machine Learning · Cross-listed from cs.CL

Improving Few-Step Language Flows with Untied Self-Conditioning

Flow-matching language models refine all token positions in parallel and can trade sampling steps for latency, yet generation quality still degrades sharply with few sampling steps. We trace a source of this degradation to a train–inference mismatch in previous-prediction self-conditioning: during training, the self-conditioning input is computed from the current noisy state with no intervening solver step; during sampling, the solver folds the previous prediction into the latent before that same prediction reappears as the explicit self-conditioning input. This coupling, absent during training, creates redundancy that grows with step width. We show that the mismatch degrades both the self-conditioning input and the solver update, and derive a correction for each from the model's own structure. From the frozen projection weights we identify directions along which the self-conditioning input is redundant with the latent and dampen them; from the solver's integration structure we derive that a step-average prediction is needed and approximate it from prediction history, with scale set by offline trajectory statistics. The resulting sampler, Untied Self-Conditioning, requires no retraining and uses one evaluation per step. At 8 sampling steps on LangFlow, it reduces OpenWebText generative perplexity from $531$ to~$62$ ($8.6\times$); under an adapted Arena-Hard-Auto~v2 protocol, its outputs are preferred in $96\%$ of pairwise comparisons. On ELF-B it reduces generative perplexity from $71$ to~$43$. Improvements hold from 8 to 256 sampling steps.
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Machine Learning · Cross-listed from cs.SD

MRMAD: A Multi-Round Multi-Audio Benchmark for Evaluating Acoustic Degradation Perception in Large Audio-Language Models

Large audio-language models (LALMs) have shown promising progress in understanding speech, music, and general sound events, yet their ability to reason about how audio signals are degraded remains underexplored. Existing benchmarks primarily evaluate semantic understanding, event recognition, or high-level audio reasoning, leaving a basic question unanswered: Do LALMs understand the differences in audio quality? We introduce MRMAD, a Multi-Round Multi-Audio Degradation benchmark for evaluating audio degradation perception and understanding in LALMs. MRMAD spans speech, music, and sound, and frames evaluation as multi-turn dialogues across multiple audio inputs, requiring models to identify types of degradation, compare severity, and perceive corruption changes across turns. Unlike current single-turn audio-language benchmarks, MRMAD evaluates whether LALMs can maintain consistent degradation hypotheses with new evidence and comprehend low-level acoustic phenomena over multi-turn dialogues. Through a systematic evaluation of 18 representative LALMs from non-thinking to reasoning and Omni models, we find that current models often recognize coarse content while failing to diagnose, compare, or reason about degradations reliably. Human evaluations further reveal a significant perception gap between LALMs and human listeners. MRMAD thus exposes a critical yet overlooked aspect of audio-language understanding and provides a diagnostic foundation for building future LALMs that are robust to real-world acoustic conditions.
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All authors Yize Li, Ningyuan Yang, Sile Yin, Sindhuja Thogarrati, Sung-En Chang, Andrew C. Singer, Xue Lin, Chuan-Che Huang, Shuo Zhang

Machine Learning

A Query-Time Framework for Transient 2D Pore-Scale Flow Prediction and Generative Design

Pore-scale flow governs transport and permeability behaviour in porous media engineering applications, yet repeated lattice Boltzmann method (LBM) simulation across many geometries and design queries remains costly for repeated deployment. This study formulates transient pore-scale flow prediction as a geometry-conditioned query-time operator and introduces QSGS-Transient-7606, a benchmark of 7,606 two-dimensional porous structures each paired with 30 logarithmically sampled LBM states. The proposed continuous-time pore-scale flow surrogate model (CT-PoreFlow) integrates topology-aware geometry encoding, compressed spectral mixing, and log-time conditioning with a late-time flux-calibration objective. On unseen test geometries, CT-PoreFlow achieves a velocity relative L2 of 0.2248 and a terminal permeability error of 12.81%. Frozen morphology and computed tomography image audits confirm reasonable cross-geometry robustness without fine-tuning. The surrogate is then embedded in an inverse design workflow, screening 9,216 generative adversarial network and diffusion candidates across 18 property targets prior to LBM verification. Guided GAN sampling attains 98.11% through-connectivity and 72.28% conditional design success, exceeding diffusion-based generation. The framework unifies transient flow prediction, transport-aware screening, and LBM-verified inverse design for porous media.
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All authors Yiming Wang, Jiale Zhu, Zhichen Ye, Yandong Lv, Shiqi Wang, Jinlong Liu, Yucheng Fan

Machine Learning

When Test-Time Adaptation Helps, Harms, or Becomes Inactive: A Condition-Level Study on CIFAR-10-C

Test-time adaptation (TTA) aims to improve model robustness under distribution shift by adapting a source model using unlabeled test data. Although methods such as TENT and EATA have demonstrated gains on corrupted data, aggregate accuracy can obscure the conditions under which adaptation fails or provides little benefit. We present a controlled comparison of three TTA strategies—BatchNorm-statistics adaptation (BN-Adapt), entropy-minimization adaptation (TENT), and reliability-filtered adaptation (a scoped re-implementation of EATA)—against an unadapted source model on the full CIFAR-10-C benchmark, covering 15 corruption types and 5 severity levels. All three methods improve mean accuracy over the source model by 12.2–13.3 percentage points (Wilcoxon signed-rank $p < 10^{-12}$). However, each method underperforms the source model on 8.0–9.3% of conditions, with failures concentrated in low-severity corruptions where the source model already performs near ceiling, particularly brightness, fog, contrast, and defocus blur. We further find that EATA closely tracks the gradient-free BN-Adapt baseline, with a mean absolute difference of 0.09 percentage points, compared with 1.08 percentage points relative to TENT. This suggests that reliability filtering can substantially restrict effective adaptation, causing EATA to behave more like a BatchNorm-statistics baseline than an entropy-minimization method. These results show that aggregate accuracy alone can mask systematic TTA failure modes and motivate condition-level evaluation of when adaptation helps, harms, or becomes effectively inactive.
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Machine Learning

Risk-Sensitive Reinforcement Learning with Smoothed Quantile Objectives

Reinforcement Learning (RL) has achieved tremendous success in recent years. However, the classical foundations of RL do not account for the risk sensitivity of the objective function, which is critical in various fields, including healthcare, finance, etc. A popular approach to incorporate risk sensitivity is to optimize a specific quantile of the cumulative reward distribution. However, exact quantile objectives are non-smooth and can change abruptly under small perturbations of the return distribution, making them difficult to optimize reliably when the transition model must be learned from data. Motivated by this instability, we develop UCB-BQRL, a model-based optimistic learning algorithm that maintains confidence sets for the transition kernel and plans using a lower-buffered quantile criterion. The buffered criterion smooths the exact quantile objective by averaging nearby lower quantiles, thereby improving stability under transition-estimation error. To compute the buffered-quantile policy at each episode, we introduce EVI-BQ, an exact dynamic-programming procedure. We establish a high-probability regret bound for UCB-BQRL, which up to logarithmic factors scales as $\mathcal{O}(\mathrm{e}^{\tau/\rho_\tau}+H^2\sqrt{SAT})$, where $\rho_\tau$ is denoted as the root-level left-plateau threshold, which is a problem-dependent constant. Further, we establish an information-theoretic lower bound of $\Omega(H/\rho_\tau\sqrt{AT})$ for the regret of any algorithm dealing with a quantile objective function. Finally, we prove that the exact point-quantile evaluation and exact lower-buffered quantile evaluation are PP-hard under polynomial-time Turing reductions, even for a fixed policy in a two-state, one-action finite-horizon MDP.
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Machine Learning

FreKoo++: Learning Continuous Spectral Dynamics for Temporal Domain Generalization

Temporal Domain Generalization (TDG) aims to learn from historical domains and generalize to unseen future distributions under concept drift. Nevertheless, prevailing TDG methods struggle with complex real-world streaming scenarios involving both multi-scale drift patterns (e.g., long-term periodicity intertwined with short-term incremental changes) and local uncertainties, especially in continuous settings where observations arrive irregularly. To address this limitation, we propose FreKoo++, a novel continuous spectral-dynamical framework that pioneers the unification of continuous Koopman modal dynamics with adaptive spectral disentanglement. Specifically, FreKoo++ maps source-domain parameters into a compact latent space, modeling their evolution as a superposition of learnable continuous modes where complex eigenvalues jointly encode oscillatory frequency and temporal growth or decay. This formulation naturally accommodates irregular timestamps and supports arbitrary horizon extrapolation without rigid discrete stepping. Furthermore, we propose a new adaptive soft spectral weighting mechanism backed by stability and spectral regularization, which automatically isolates persistent dominant dynamics from transient noise without relying on manual frequency thresholds. We derive modal approximation and generalization bounds that characterize how amplitude and eigenvalue estimation errors propagate with the prediction horizon. Extensive experiments on both discrete and continuous TDG benchmarks demonstrate that FreKoo++ achieves state-of-the-art performance under complex multi-scale drifts and irregular sampling.
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All authors En Yu, Xiaoyu Yang, Wei Duan, Guangquan Zhang, Jie Lu

Machine Learning · Cross-listed from stat.AP

Spending Scarce Confirmatory PET Measurements: Target-Aligned Validation in A4/LEARN

Anti-amyloid therapies and blood-based biomarkers are changing Alzheimer disease workups into a two-stage measurement workflow: screen broadly with cheaper information, then spend scarce confirmatory amyloid measurements where they support the decision that will be reported. Amyloid positron-emission tomography (PET) remains one such protocol measurement for amyloid burden, but PET slots, trial budgets, and payer-facing evidence packages are finite. This paper asks a deliberately operational question: when is simple transparent PET validation enough, and when is a fitted residual-uncertainty score worth the added complexity? For a weighted protocol target, the first-order value of validating subject i is the product of target influence and residual protocol uncertainty. Generic uncertainty sampling uses only the second factor and can spend PET measurements on subjects that are hard to predict but weak for the scientific, clinical, or commercial claim. We apply this rule to the A4/LEARN PET archive, treating observed PET as a design laboratory for scarce-confirmation studies. For the primary APOE4 carrier versus non-carrier contrast in Centiloid 24-or-higher PET positivity, simple APOE4-balanced validation recovers nearly all of the target-specific gain: at PET budget 200, the confidence-interval width ratio relative to random validation is 0.923 for APOE4 balancing and 0.914 for target-specific scoring, while generic uncertainty sampling is 0.980. Other targets behave differently: target-specific scoring gives larger gains for an age-slope analysis and for cutoff-indexed PET positivity. The practical message is simple: spend scarce protocol measurements according to the claim being validated, not only according to prediction uncertainty.
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Machine Learning

Counterfactual Evaluation of Temporal Observation Protocols

We study counterfactual protocol evaluation: whether data collected under a realised observation protocol determine the predictive value of alternatives that were never deployed. Protocol value is the population $R^2$ of the Bayes-optimal predictor of a fixed trajectory-level target from the measurements an alternative would collect. We show that even infinite benchmark data need not determine this value: distinct latent covariance structures can induce the same benchmark measurement–target law while assigning different values to the same alternative. We develop a value-specific identification theory in which only latent ambiguity that changes the alternative's value matters. For linear targets, invisible covariance directions certify non-identification, while targeted measurements can restore identification without recovering the full latent covariance; an exact permutation construction extends the result to nonlinear aggregate targets. With finite dense calibration data, uniform error bounds control protocol-selection regret and distinguishable value gaps. Exact marginal gains then support cost-constrained, target-aware observation design. Simulations and retrospective analyses of Sleep-EDF and Long-Term AF show that broad temporal-layout differences can be more reliably distinguished than fine placements selected from finite data. Together, these results connect identification, calibration resolution and observation design for undeployed protocols.
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Machine Learning

Joint Causal Structure and Cluster Discovery Using Variational Inference

Causal discovery aims to understand the relationships between individual random variables. In many applications, such as brain imaging and climate modeling, it is more meaningful to consider interactions among groups of variables. Existing methods assume that knowledge of such groups or clusters is explicitly available when modeling interactions. However, in practice, these clusters as well as the causal relationships among them, are latent. In this paper, we present a novel approach based on variational inference to simultaneously infer both the latent clusters and causal structures. We learn an approximate posterior over clusters and graph-structure by considering variational distributions based on categorical and Bernoulli models respectively. We derive variational lower bounds and estimation techniques to learn variational and model parameters. The effectiveness of our proposed methods for cluster and causal discovery are demonstrated on both synthetic and real data sets.
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All authors Avni Rajpal, Anubhav Kumar, Rishabh Karnad, Mohammad Emtiyaz Khan, P.K. Srijith

Machine Learning · Cross-listed from stat.ME

Efficient Regression Models for Scan Statistics

We introduce a new class of regression models for scan statistics on real-valued signals. These allow for improved fitting of non-stationary signals to contrast with the interval anomalies identified by the scan statistics. Our models can represent generalized likelihood ratio statistics. While these methods naively require $O(n^4)$ for a length $n$ signal, we provide algorithmic improvements which lead to linear time algorithms (with assumptions on max interval width). Our methods, especially ones based on Nadaraya-Watson kernel regression, are demonstrated as especially effective in detecting both synthetically planted anomalies, and for identifying a real “platforming” issue in interferometric astronomy.
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All authors Gazi Abdur Rakib, Tristan Ashton, Ryan A. Loomis, Brian S. Mason, Eric J. Murphy, Ci Xue, Jeff M. Phillips

Machine Learning

On the Capability Separation Between World-Model Policy Learning and Imitated World-Action Models

World-action models predict a future outcome and then infer an associated action. Although this factorization can improve representation learning and data efficiency, it is unclear whether it provides stronger control capability than direct behavior cloning when both are trained from the same observational demonstrations. We compare a direct behavior-cloning policy, an imitation-trained world-action policy, and a policy optimized with an action-conditioned world model. At the controller-class level, every world-action policy can be flattened into a direct stochastic policy with the same closed-loop trajectory distribution. At the population level, under realizability, exact optimization, common deployment information, and distribution-preserving deployment, direct behavior cloning and world-action imitation both recover the observational behavior policy. Thus, future prediction changes the learning factorization but not the unrestricted external policy class or ideal imitation target. Action-conditioned world-model learning differs by predicting outcomes under specified actions and comparing them through a control objective. We characterize the irreducible action-specific prediction error of future models that do not condition on the candidate action, identify conditions under which a world-action joint can recover an interventional forward model, and show that observational demonstrations do not identify action effects in general. Finally, we construct an environment family in which every observational learner has positive worst-case regret, whereas one informative intervention permits zero regret. The key distinction is therefore between predicting futures associated with observed behavior and predicting consequences of specified actions for policy optimization.
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Machine Learning

Unveiling the Depth-Performance Dilemma in Split-Federated Fine-tuning of LLMs

Split Federated Fine-tuning (SFF) is a promising paradigm for scaling Large Language Models (LLMs) by partitioning model depth between resource-constrained clients and a centralized server. While system incentives for throughput and privacy favor deep partitions, the impact of such configurations on model utility remains poorly understood. In this work, we identify and characterize the Depth-Performance Dilemma: the regime that maximizes system efficiency is precisely where fine-tuning quality collapses. Through a comprehensive audit across four model scales (GPT-2 to Llama-3-8B) and diverse benchmarks, we demonstrate that deeper partitions provide monotonic gains in throughput and privacy at the cost of catastrophic performance plateaus. We evaluate a suite of state-of-the-art federated adapter aggregation methods including AVG, STACK, SVD, and FREEZE, revealing that while these techniques are effective in standard Federated Learning, they fail to mitigate the artifacts unique to split architectures. Finally, we provide a mechanistic diagnosis for this failure, tracing the collapse to the near-isometric topology of Transformers, which allows aggregation noise to propagate without attenuation until it triggers Attention Collapse in the server partition. Our findings challenge the prevailing assumption that partition depth is a utility-neutral tuning knob and provide a structural foundation for stable distributed LLM fine-tuning.
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Machine Learning · Cross-listed from cs.CV

VERDICT: Agreement Beats Pixel-Space Verification in Real-Document OCSR

Optical Chemical Structure Recognition (OCSR) converts 2D molecular depictions in the published literature into SMILES, and is increasingly important for constructing large-scale chemical training datasets. Automation at that scale requires identifying unreliable predictions in the absence of ground truth. Three families of label-free signals were compared on $263$ ACS journal depictions with verified ground truth: model confidence, re-rendering similarity, and agreement among recognizers. Pixel-space re-rendering performed little better than chance (AUROC $0.547$, $95\%$ CI $[0.465,0.629]$), and an oracle-tuned threshold on it reduced correct labels per image from $0.745$ to $0.205$. Agreement among four architecturally distinct recognizers instead reached an AUROC of $0.916$ ($[0.880,0.952]$). The two-of-four rule accepted $81.7\%$ of images at $88.8\%$ precision, the three-of-four rule $52.1\%$ at $98.5\%$. The same pattern held on CLEF-IP, UOB, and USPTO. This distinction is obscured on synthetic benchmarks, where re-rendered predictions naturally resemble their inputs. A substance filter removed $2{,}193$ false agreements on wildcards and R-group fragments, after which the three-of-four rule rejected all $68$ generic depictions. VERDICT was then applied to PMC Open Access, producing $6{,}146$ structure labels for $4{,}833$ molecules; chemist adjudication of $400$ released labels in two independent samples yielded precisions of $0.995$ for the three-of-four tier and $0.958$ for the two-of-four tier. VERDICT therefore enables validated labels for multimodal molecular databases linking structure images, machine-readable representations, and source-publication information. In SES AI's Molecular Universe platform, VERDICT further serves as an image-based interface for searching and retrieving molecular records.
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All authors Yani Guan, Dengpan Dong, Shuang Luo, Zi Wei, Joah Han, Dan Hannah, Yumin Zhang, Qichao Hu, Kang Xu

Machine Learning · Cross-listed from stat.ML

Token-Level Likelihood-Array Regression for Membership Inference and AI-Generated Text Detection

Membership inference asks whether a text was used to train a language model, whereas AI-generated text detection asks whether it was generated by a language model rather than written by a human. Existing likelihood-based methods typically compress token-level probabilities into a few prespecified scores, most often using only probabilities conditioned on the full preceding context. We propose likelihood-array regression (LAR), which evaluates each target token under nested left-context windows and organizes the resulting likelihood-derived features into a structured array. After aligning arrays across texts of different lengths, LAR learns how detection information varies with context scale, token position, and likelihood features. LAR-1 aggregates learned contributions from individual aligned cells, while LAR-2 adds second-order features formed from pairs of evaluations of the same target token across context lengths. For within-path quadratic model, we establish matching minimax lower and upper bounds, characterize errors from finite-dimensional approximation and random squared projections, and derive conditions under which an oracle spectral sieve attains the minimax rate. Across multiple scoring language models, LAR substantially improves membership inference and AI-generated text detection over likelihood-based baselines. The analyses further show that shorter-context likelihoods contain information beyond conventional full-context probabilities, while second-order features provide additional gains for membership inference.
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Machine Learning · Cross-listed from cs.AI

Role-Specialized Mixture-of-Agents with Open-Weight LLMs for Clinical Prediction

Large Language Models (LLMs) are increasingly applied to clinical prediction tasks such as in-hospital mortality and readmission from electronic health records (EHRs). Privacy and compliance constraints motivate systems that can be deployed locally, which has increased interest in open-weight multi-agent designs. However, most medical multi-agent systems are evaluated as a single block, leaving unclear which agent role contributes to prediction and whether retrieval drives observed gains. We study a role-specialized Mixture-of-Agents (MoA) that combines medical knowledge retrieval with contrastive similar-patient reasoning. By varying the role design while holding the retrieval setup fixed, we localize the main effect to the final integrator. Pairing large open-weight analysts with a small open-weight integrator matches closed-model prompting on F1 for mortality prediction while flagging substantially more true high-risk patients. Mechanism analysis shows the role assignment directly yields a high-recall operating point without threshold tuning. The effect is task-dependent, with smaller gains for readmission because the available records correlate weakly with this longer-horizon outcome. These results position role design as a key factor in privacy-constrained, training-free clinical LLM prediction.
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Machine Learning · Cross-listed from cs.AI

MCP-Universe RL: A Framework for Training MCP Tool-Use Agents via Reinforcement Learning

Reinforcement learning (RL) has become an effective way to improve the tool-use ability of large language models (LLMs), but most existing RL frameworks stop at the policy update. For every new domain, the user is left with two hard systems problems: standing up an isolated environment for each of hundreds of concurrent trajectories and connecting it to training, and scheduling the rollout so that the GPU stays busy across long, multi-turn episodes that spend much of their time stalled on slow tool calls. We present MCP-Universe RL (MCP-U RL), an open-source framework that takes over both. It uses the Model Context Protocol (MCP) as the interface to the environment, so any tool already exposed as an MCP server plugs into training with no RL-specific integration code. It builds the two missing layers once and reuses them across domains: an environment-orchestration layer that provisions, isolates, and recycles the MCP environments over a pluggable container backend, and a rollout-orchestration layer whose staged pipeline overlaps trajectories to keep the GPU busy while episodes wait on tools. A backend-agnostic training layer then applies the update through an existing RL backend, with veRL and slime integrations. With one configuration, changing only the task specification, we train software-engineering, deep-research, and general tool-use agents on gpt-oss-20b and improve task reward in all three.
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All authors Ziyang Luo, Yan Yang, Xiangru Jian, Ziji Shi, Xiaoqiang Lin, Jun Hao Liew, Silvio Savarese, Junnan Li

Machine Learning

Why Does Robustness Reduce Superposition?

The study of adversarial examples and their origins remains an open area of research. Mechanistic interpretability, and superposition in particular, offers new avenues for approaching this problem. Gorton & Lewis (2025) demonstrate that adversarial examples arise from superposition and show empirically that adversarial training reduces superposition, yet provide no mechanistic account of why this occurs. We present an empirical explanation inspired by the feature taxonomy of Ilyas et al. (2019), tracing the following chain of causalities: adversarial training abandons non-robust features, leading to fewer total features to represent, resulting in less superposition.
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Machine Learning

More accurate behavioral predictions with hybrid Bayesian-connectionist models

Researchers must often choose between Bayesian or neural network models of behavior, two paradigms with complementary strengths and weaknesses. An ideal paradigm would facilitate testing many kinds of representations and inductive biases; Bayesian models make this easy, while neural networks do not. Similarly, an ideal paradigm would avoid over-simplifications; neural networks make this easy, while Bayesian models do not. Here, we introduce Bayesian distillation with Behavioral Tuning (BBT) as an approach to getting the best of both traditions. BBT offers a simple recipe for model building: first, a neural network is trained to mimic a Bayesian model through synthetic data, and second, the network is fine-tuned on human behavior to capture additional structure and nuance. Across four case studies in human concept learning, we find that BBT outperforms traditional approaches at predicting human behavior while also revealing psychological insights, resulting in models that can both mimic Bayesian priors and capture heuristics and biases that violate simple modeling assumptions.
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Machine Learning

Loss Landscape Features That Make Adam Stall: Definitions, Estimators, and the Preconditioned Hessian View

Across implicit-neural-representation (INR) architectures and analytic benchmarks we observe that a thoroughly tuned Adam (especially its learning rate (lr), e.g. in a hyperparameter sweep from $lr = 0.05$ to $10^{-8}$) can potentially reach a very low loss even on ill-conditioned loss landscape or converge at a plateau far above the loss attained by second-order methods. This report defines the measured metrics that help determine if Adam can mitigate the ill-conditioning on a given loss landscape. We provide the indicators by which each outcome is determined, that are: the condition number of the Hessian and of the Adam-preconditioned Hessian $D^{-1/2}HD^{-1/2}$ (with the derivation from Adam's update rule), the diagonal mass $\rho$ that distinguishes axis-aligned from cross-coupled ill-conditioning, the negative spectral mass estimated by stochastic Lanczos quadrature, and the gradient energy fractions over curvature bands, including the flat fraction that indicates the Adam stall. A worked out $2\times 2$ example and an illustration show the reasons why a diagonal preconditioning by Adam can remove axis-aligned ill-conditioning by rescaling and why it cannot do the same if the ill-conditioning is cross coupled. In addition, we present a case study of FINER image fitting architecture that goes over the whole loss landscape analysis framework: the fitting architecture description, reasons due to which its landscape stalls Adam at saddles, the measured PSNR values through our tuned baselines to the $120$–$134$\,dB results of the blockwise second order methods, the error maps behind those numbers, and description of the benefits such image fitting accuracy gives in practice.
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Saturday 22 August

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

Structured Neural Modeling of Daily Arctic Sea-Ice Concentration Evolution: Physical-Trajectory-Driven Learning and Forecast-Domain Adaptation

Accurate modeling of the daily evolution of sea ice concentration (SIC) is central to improving the credibility and operational forecasting capability of deep learning-based sea ice prediction. However, existing deep learning methods often couple the underlying sea ice evolution relationships and data errors within high-dimensional nonlinear mappings, making it difficult to construct a stable and verifiable evolution core and apply it reliably to practical forecasting. To address this issue, this study proposes a reanalysis-forecast dual-domain decoupled framework for learning sea ice evolution operators. The framework builds upon a lightweight physical baseline to generate daily evolution trajectories, employs a temporally constrained joint multi-lead compensation network to com?pensate for unresolved processes, and introduces an ice-mass?aware transport mechanism to suppress numerical dissipation. In the forecasting stage, the parameters of the base evolution core are fixed, while a lightweight variable-semantic adaptation mechanism calibrates inter-domain distributions and evolution responses, thereby separating forecast-domain errors from base evolution errors. Experiments show that the constructed base evolution core can accurately and stably simulate daily sea ice evolution at both short-term and annual scales under reanal?ysis forcing, and can be effectively transferred to the forecast domain through lightweight adaptation, achieving stable prac?tical forecasting capability while preserving the base evolution structure. The source code will be made publicly available at https://github.com/zhangmaqun65535/SNM upon acceptance of this manuscript.
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All authors Maqun Zhang, Feng Gao, Wankun Chen, Hui Yu, Yanhai Gan, Junyu Dong

Machine Learning

Quality over Quantity: Semi-Supervised Detection of Illicit Bitcoin Flows via Feature Engineering

Detecting illicit cryptocurrency transactions is hampered by extreme class imbalance, adversarial obfuscation, and a scarcity of reliable labels. While semi-supervised learning (SSL) offers a promising solution by leveraging unlabeled data, we show that its success is not guaranteed by data volume alone but is contingent on data quality. We introduce an SSL framework for detecting illicit Bitcoin flows in Shared Send Mixers (SSM) transactions, built on a comprehensive historical dataset comprising 163 million transactions. Our main conclusion is that the success of SSL depends on data quality rather than volume: high-fidelity features such as KeyLinker address clustering and Shared Send Untangling (SSU) complexity metrics achieve an F1 score of 0.84 on unlabeled data. Finally, we empirically show that common heuristics like One-Time Change (OTC), though abundant, introduce noise, while strategic reliance on higher-fidelity features like KeyLinker is essential. Our work establishes that in blockchain forensics, the path to better performance lies in smarter feature engineering for data quality, not just larger datasets.
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All authors Yekaterina Smolenkova, Nickolay Larionov, Nikolay Ivanov, Yury Yanovich

Machine Learning

Binary Quantized Neural Network Training Is W[1]-Hard Parameterized by Input and Output Dimensions

Ganian et al. (ICLR 2026) proved that quantized neural network training is fixed-parameter tractable when parameterized jointly by architecture treewidth, input dimension $\alpha$, and output dimension $\omega$, and left open whether $\alpha+\omega$ alone yields fixed-parameter tractability. We prove that 2-QNNT is W[1]-hard parameterized by $\alpha+\omega$. The hardness already holds with zero error on $D_k=\{(\xi^{(r)},\xi^{(r)}):0\le r\le k\}$, where every input equals its target, $|D_k|=\alpha=\omega=k+1$, and the examples form a coordinatewise prefix chain. It also holds when every non-source bias is fixed to zero. Under the Exponential Time Hypothesis, no algorithm runs in $f(\alpha+\omega)|I|^{o(\alpha+\omega)}$ for any computable $f$. The reduction starts from DAG edge-disjoint paths, converts edge capacity to vertex capacity with a directed line graph, and normalizes the result into a valid layered architecture. The key structural step is a one-flip routing equivalence: on the prefix-chain inputs, nonnegative binary weights make every activation monotone, and each required output transition has a weight-one predecessor making the same transition. Iterating this relation backward extracts a path from the unique changing input, while different transitions yield vertex-disjoint paths. In particular, every neuron on these inputs has only $k+1$ possible activation profiles.
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Machine Learning · Cross-listed from stat.ME

Dirichlet Process Mixtures of Trees with Gaussian Process Splits: A Bayesian Nonparametric Framework with Posterior Contraction Rate

We propose a Bayesian nonparametric mixture of regression trees with a Dirichlet process prior over tree-parameter pairs, enabling data-driven selection of ensemble size and unifying CART, BART, random forests, and boosting. A novel splitting rule driven by the posterior predictive of a Gaussian process within each terminal node generates flexible, smooth decision boundaries; remarkably, the GP density cancels exactly in the Metropolis–Hastings ratio for GROW/PRUNE moves, ensuring computational feasibility. An exact Gibbs sampler for posterior predictive inference propagates uncertainty through random tree traversal. A parallel MPI implementation distributes independent tree updates across processors, achieving adequate speedups. We prove posterior consistency at rate $n^{-1/4}$ in Hellinger distance under only continuity of the true regression function, allowing misspecification, via the identity $h(\Theta)=0$. Simulations on Friedman benchmark show near-nominal coverage (0.94 Gaussian, 0.92 Cauchy), robust to high-dimensional noise and heavy tails, outperforming BART and bagged CART. Applications to QSAR toxicity, crime, riboflavin, wheat genomics, and air quality confirm reliable credible intervals and automatic sparsity. The DP mixture offers a principled, robust, theoretically justified alternative for challenging regression with honest uncertainty quantification.
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Machine Learning

Improving Generalization and Robustness in Offline Reinforcement Learning via Boundary-Aware Data Augmentation

Current offline reinforcement learning (ORL) algorithms tend to overfit the training dataset and exhibit poor in-distribution generalization and robustness performance when deployed to real environments, thus compromising their effectiveness. Existing methods typically enhance in-distribution generalization and robustness by leveraging regularization techniques widely used in computer vision. However, due to the high sensitivity of low-level physical signals to distributional shifts, these methods still suffer from notable limitations in in-distribution generalization and robustness, making it difficult to achieve stable performance in complex environments. To address this issue, we theoretically analyze the error bounds of the behavior policy and action-value function trained with random episode interpolation, revealing that the error scales positively correlated with the distance between states. Based on this insight, we propose a method called $\bf{B}$oundary-$\bf{A}$ware $\bf{D}$ata $\bf{A}$ugmentation (BADA), which leverages neighboring states to construct interpolation boundaries, enabling the generation of synthetic data that more faithfully preserves the original data distribution. We first conduct qualitative studies in a toy environment, showing that BADA generates mixed samples that preserve desirable policy smoothness while accurately reconstructing multimodal value distributions. Extensive experiments on limited offline datasets further demonstrate that BADA attains state-of-the-art performance across diverse benchmarks.
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Machine Learning · Cross-listed from cs.AI

Effectiveness of IoT and Deep Learning for Detection and Severity Assessment of Postelectrotermes militaris in Tea Plantations

Tea plantations are vulnerable to Postelectrotermes militaris, commonly known as the Upcountry Live Wood Termite (ULWT), which can cause substantial damage when infestations remain undetected. This study proposes an IoT-enabled acoustic monitoring framework integrated with deep learning for early detection and severity assessment of ULWT infestations in tea plantations. Research Method: Audio signals were captured non-invasively from tea trunks using a high-sensitivity microphone connected to a Raspberry Pi-based IoT device, with geographic coordinates recorded for spatial tracking. After trimming, resampling, and segmentation, 2,000 ten-second samples were obtained, comprising 1,000 healthy and 1,000 infested samples, and divided into 1,600 training, 200 validation, and 200 test samples. The dataset used in this study is publicly available on Kaggle (Senevirathna et al. 2026). Fourier-derived spectrograms trained a CNN for infestation classification and probability estimation. A weighted severity model combined CNN probability, mean acoustic amplitude, and nearby infested plants within 5 m, with geospatial mapping used to visualize infestation distribution. Findings and Values: Field trials in a ULWT-affected tea plantation in Pundaluoya demonstrated feasibility under realistic environmental noise. On the held-out test set, the CNN achieved 81.5% accuracy, 80.6% precision, 83.0% recall, 81.8% F1-score, and 0.819 ROC-AUC. Beyond binary infestation detection, the framework introduced quantitative severity assessment using infestation probability, acoustic amplitude, and nearby infested plants. The resulting severity and geospatial outputs can support plantation managers in identifying high-risk areas, prioritizing field inspections, and implementing more timely and targeted control measures.
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All authors D.K.C. Senevirathna, A.A.E. Nanayakkara, H.M.C.K. Kulathunga, J.K.D.P. Nadula, R.M. Mapatuna, Malithi Nawarathne, Jaliya L. Wijayaraja, P.D. Senanayake, Samitha Vidhanaarachchi, Kalpani Manathunga