Machine Learning
Recursive Value Learning for Long-Horizon Offline Goal-Conditioned RL
Hyeonseong Jeon and Youngwoon Lee
Scaling offline goal-conditioned reinforcement learning (GCRL) to long-horizon tasks is difficult because (1) long-range value learning depends on shorter-range estimates that may still be inaccurate, and (2) max-based value backups can amplify overestimation through repeated propagation. We propose DCRL (Divide-and-Conquer RL), which recursively decomposes each trajectory segment into a balanced binary tree and trains the values from leaves to root. Each parent is therefore updated only after its children, using an exact factorization of the observed route rather than selecting among noisy alternatives. Since this objective learns values along demonstrated routes that are not necessarily optimal, DCRL jointly propagates values across trajectories to discover shorter routes. Thanks to the balanced binary tree, DCRL reduces worst-case bootstrap depth from linear to logarithmic, and this shorter dependency structure empirically corresponds to much slower error accumulation. Across diverse goal-reaching tasks, DCRL substantially outperforms prior flat offline GCRL methods, and on the five most challenging long-horizon OGBench tasks, it improves the best prior average score from 55 to 64, surpassing all flat and hierarchical baselines.
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Machine Learning · Cross-listed from cs.RO
Hardware-Accelerated Instance Segmentation for Resource-Constrained Space Robotics with Criticality Analysis
Siddhant Shete, Hilmi Dogu Kücüker, Udo Frese et al. (+1 more)
Autonomous lunar missions require real-time per- ception under three coupled constraints: extreme low-light conditions, limited onboard compute, and radiation-induced hardware faults that can silently corrupt inference. We present a deployment-oriented instance
segmentation framework for resource-constrained lunar robotics that jointly addresses quan- tization calibration and system-level fault exposure under strict compute constraints. First, we introduce Activation Variance Informative Sampling (AVIS), a label-free calibration strategy that deterministically selects calibration samples based on activation variance statistics. Second, we deploy a YOLO-based
segmentation model on a Deep Learning Processor Unit (DPU) with architectural modifications that reduce CPU fallback paths and enable statically compiled execution with bounded latency in low-lighting conditions. We further introduce a software-level criticality analysis to estimate fault exposure and guide mitigation under radiation-constrained operation. On a lunar micro-rover platform, AVIS with bias correction recovers 69.8% of quantization-induced accuracy loss while achieving 309 ms inference latency and 5.7 W power consumption. Targeted mitigation reduces global criticality by 31.7%. The results demonstrate an integrated approach and a blueprint for a reliable and safe AI perception framework under space deployment constraints.
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All authors Siddhant Shete, Hilmi Dogu Kücüker, Udo Frese, Frank Kirchner
Machine Learning · Cross-listed from physics.chem-ph
Prototype-guided transfer of sparse literature knowledge for electrolyte additive discovery
Weixiang Hong, Hongting Du, Jiayue Tang et al. (+4 more)
Electrolyte additive discovery remains challenging because experimentally validated molecules are sparse, whereas accessible chemical spaces are vast and largely unlabeled. This challenge is amplified in lithium-ion batteries, where additive performance arises from coupled interfacial reactions rather than a single molecular property. Here, we develop a prototype-guided molecular intelligence, ProtoMI, a literature-driven framework that learns transferable structural priors from reported electrolyte additives and uses them to prioritize candidates in unlabeled chemical space. For boron-containing additives, ProtoMI combines 126 literature-reported molecules with 179,977 unlabeled candidates. Graph contrastive learning identifies seven chemically interpretable prototypes from the reported additives, and prototype guided semi-supervised contrastive learning adapts these prototypes to the candidate space under source-target distribution mismatch. In retrospective temporal validation, ProtoMI achieves enrichment factors of 9.2-45.6 while screening less than 2% of the candidate space. A subsequent translation step identifies four commercially accessible candidates. One representative candidate, 4,4,5,5-Tetramethyl-2-[10-(1naphthyl)anthracen-9-yl]-1,3,2-dioxaborolane (TNDB), improves high-temperature LiFePO4||graphite cycling at 55 {\deg}C by 34.93% relative to the baseline electrolyte. An arsenal of characterizations and operando optical fiber
Fourier transform infrared spectroscopy suggest that TNDB forms B-containing, F/P/O-modified inorganic interphases, suppresses solvent decomposition and reduces Fe deposition on graphite. This case study shows how sparse literature knowledge can guide experimentally efficient molecular discovery in data-scarce battery-additive spaces.
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All authors Weixiang Hong, Hongting Du, Jiayue Tang, Ruifeng Tan, Yangjian Quan, Jia Li, Jiaqiang Huang
Machine Learning
SMart: A Multi-source Multi-phase Time Series Representation Transfer Framework
Fang He and Wang-chien Lee
Time series representation learning (TSRL) has attracted growing research interests in recent years. Two recent explorations in TSRL are: i) exploiting a
transformer-based framework to learn time series; ii) instead of using only the targeted
dataset, borrowing time series from other
datasets to to facilitate representation transfer. While these two explorations are shown effective, the self-supervised time series recovery task in (i) and the single-source
dataset used in (ii) are technically simple and thus can be enhanced with new ideas. In this work, we propose a new TSRL framework, namely multi-source multi-phase time series representation transfer (SMart), which has two novel mechanisms to address the aforementioned deficiencies: 1) a multi-phase recurrence plots recovery task, in three alternative modes, for guiding the encoder to embed time series dynamics into the time series representation; and 2) a source
dataset selector to select multiple suitable source
datasets to supplement the original target
dataset for pre-training the TSRL encoder. Experimental results show that SMart outperforms several state-of-the-art models for time series representation learning, classification and regression on both uni-variate and multi-variate time series
datasets, reducing mean absolute error up to 19.5% for time series regression, and increasing average accuracy up to 1.34% for time series classification.
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Machine Learning · Cross-listed from stat.ML
Schrödinger Bridges on Lie Group Manifolds for Probabilistic Intrinsic Generation
Shizhe Zhang, Mingyang Zhao and Lei Ma
Generative modeling directly on
geometric manifolds can avoid errors introduced by flattening non-Euclidean data, repeated ambient projection, and coordinate inconsistency in Euclidean representations. Schrodinger bridges provide a probabilistic generative framework for
entropy-regularized transport between prescribed endpoint distributions. We study Schrodinger bridges for kinetic dynamics on Lie group
manifolds with state X_t = (g_t, xi_t) in G x g, allowing endpoint observations to constrain only the variables that are actually measured. In particular, the
entropy projection determines the conditional law of the unobserved endpoint velocities. For the same observed endpoint bridge, we develop two computational realizations: Wrapped-Kernel Bridge Calibration (WKBC) uses an explicit periodized kinetic kernel on compact Abelian groups, whereas Reciprocal Conditional-Control Bridge Matching (RCCBM) handles compact non-Abelian groups through two-sided endpoint calibration and mollified conditional-control matching. The canonical teacher-mixture path law is itself a Markov reciprocal law, so forward generation uses a calibrated initial law and one learned Doob controller. Moreover, we establish a modular error bound in the bounded-Lipschitz path metric that provides a clean separation of errors due to endpoints, control regression, initialization, discretization, and related approximations. Experiments on multiple Lie group
manifold datasets validate the feasibility and consistency of our proposed method, covering
protein and RNA torsions, SO(3), U(n), and the
Protein Conformational Transition Pathway Generation task using mdCATH trajectories in a compact reduced representation. The source code is publicly available at https://github.com/cafferyzhang12/Schr-dinger_Bridge_on_LieGroup.
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Machine Learning
Learning the Constitutive Behavior of Materials via Neural Operators and Causal Attention: Case Studies in Plasticity and Damage
Rishabh Arora, Lisa Scheunemann, Tim Brepols et al. (+1 more)
Classical constitutive modeling of path-dependent inelastic materials relies on internal state variables whose
evolution equations must be postulated based on domain knowledge and calibrated against experimental data. However, in many practical settings, the relevant internal variables are typically not measurable in experiments, and the constitutive response must be inferred entirely from measured strain-stress data without any prior knowledge of the material's internal state. We propose a data-driven constitutive modeling framework based on the concept of a material operator, which treats a deforming material as a functional mapping from its entire strain history to the corresponding stress response. In contrast to traditional autoregressive or recurrent formulations, the model is trained directly on full loading paths as function-to-function mappings, predicting complete stress trajectories in a single parallel forward pass. Temporal path dependence is enforced through a causally masked
attention mechanism embedded within the operator, which restricts the model's
attention to past material states while preserving computational parallelizability. Spectral convolutions provide discretization-invariant representations in the frequency domain, while causal
attention captures highly adaptive, non-local history dependence. Furthermore, sinusoidal activation functions are used to resolve the strong nonlinear transitions inherent in inelastic regimes. The framework is evaluated across multidimensional, rate-independent material models exhibiting complex phenomena, with an emphasis on nonlinear plasticity and ductile damage accumulation. The results demonstrate accurate and robust predictions of irreversible deformation mechanisms while simultaneously achieving resolution invariance and excellent parallel efficiency.
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All authors Rishabh Arora, Lisa Scheunemann, Tim Brepols, Shahed Rezaei
Machine Learning · Cross-listed from quant-ph
Quantum MeanFlow: single-shot generative sampling on NISQ hardware
Ashish Joshi, Eshaan Mistry and Takahiko Koyama
Quantum generative models offer a promising framework for exploring whether
quantum computation can enhance generative machine learning. Flow matching is a generative method in which samples are generated by transporting a simple, known distribution to the target data distribution with a learned velocity field. Its
quantum counterpart, known as
quantum flow matching (QFM), was introduced recently, and, like its classical counterpart, requires integrating an ordinary differential equation over many time steps during inference. As each step requires the output from the previous step, the
circuit submission is sequential and a drawback on
quantum computers as they have high input/output costs. To alleviate this problem, we introduce
Quantum MeanFlow (QMF), the
quantum analogue of the MeanFlow formulation, which allows single-step sample generation. While the QFM learns an instantaneous velocity field at each time step, QMF learns the average velocity over a time interval. We use a parameterized
quantum circuit to learn these velocity fields and
benchmark the two methods on the MNIST
dataset. We show that while single-step QMF has lower image quality compared to multi-step QFM, it performs better than the single-step QFM sampling at every shot count. Both of our models are executed on IBM
quantum computers and best-of-N rejection sampling recovers most of the accuracy lost to device noise without modifying the
circuit. This is especially advantageous for QMF which has only one
circuit evaluation per image. Here, We establish QMF as a viable method for single-step
quantum generative sampling, saving on
quantum circuit evaluations per generated sample.
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Machine Learning · Cross-listed from cs.CR
WeaveMark: Robust and Scalable Multi-bit LLM Watermarking via Coded Payload Spreading
Gang-Hyun Park, Ju-Hyeong Lee, Hee-Youl Kwak et al. (+1 more)
Multi-bit watermarking for large
language models enables content source tracing by
embedding user-identifiable messages into generated text. Existing methods face a fundamental trade-off among extraction accuracy, text quality, and payload capacity. We propose WeaveMark, a robust and scalable multi-bit LLM watermarking scheme based on coded payload spreading. WeaveMark shifts this trade-off frontier by improving payload capacity through multi-bit-per-
token spreading (weaving), improving extraction accuracy through soft-decision error-correcting codes, and preserving text quality through unbiased multilayer reweighting. It further introduces dedicated zero-bit layers for reliable watermark presence detection. Extensive experiments demonstrate substantial gains in extraction performance, especially for long messages and edited text, without degrading text quality. WeaveMark achieves an 89.8% match rate for 32-bit messages at 200
tokens, compared with 20.8% for BiMark. Under 10% substitution attacks on 16-bit messages at 200
tokens, it maintains 86.0% versus 30.7%. Code is available at https://anonymous.4open.science/r/WeaveMark-ED6F.
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All authors Gang-Hyun Park, Ju-Hyeong Lee, Hee-Youl Kwak, Dae-Young Yun
Machine Learning · Cross-listed from cs.CL
Breadth Beats Depth: Improving GCG-Based Jailbreak Optimization with Breadth-Oriented Suffix Search
Shiliang Xiao, Jingsong Wei, Yuzhi Liang et al. (+3 more)
Optimization-based jailbreak attacks such as Greedy Coordinate Gradient (GCG) achieve strong effectiveness and transferability by optimizing
adversarial suffixes on white-box source models. However, existing GCG-based methods rely on averaged
adversarial loss and deep greedy search, which can over-emphasize easy-to-jailbreak behaviors and overlook promising regions of the suffix space. We propose BOSS, a plug-and-play framework that improves GCG-based jailbreak optimization through breadth-oriented suffix search. BOSS uses Tail-Focused
Adversarial Loss (TFAL), standard source loss, and behavior coverage to select terminal suffixes, then explores multiple short trajectories and selectively continues promising suffixes. Experiments on public
benchmarks show that BOSS improves attack success rates across multiple GCG-based methods while reducing optimization time.
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All authors Shiliang Xiao, Jingsong Wei, Yuzhi Liang, Yufan Zheng, Xia Li, Qiliang Lin
Machine Learning
DMRL: Document-Mediated Reinforcement Learning for Skill Optimization in Advertising Recommendation
Wei Zhang, Hongji Li, Song Sun et al. (+4 more)
Advertising recommendation requires continuously tuning complex system parameters while balancing commercial returns and user experience. Recent work has introduced large
language models (LLMs) with skill documents to assist this labor-intensive process, but skill optimization remains largely
prompt-driven, lacking a principled mechanism to attribute rewards to specific document edits. To address this limitation, we propose Document-Mediated Reinforcement Learning (DMRL), a skill self-
evolution framework that models skill document optimization as a sequence of structured editing actions. In DMRL, an upper-level
agent performs controlled document edits, while a frozen lower-level task
agent evaluates their effects through A/B testing. To address credit assignment and long-term outcomes, we introduce two key components: (1) Dual-Relative Policy Optimization (DRPO), a post-training policy optimization method for robust and risk-aware advantage estimation; and (2) Long-term Reward Predictor (LRP), which estimates long-term outcomes by modeling population heterogeneity with disentangled representation learning and cross-
attention transfer. DMRL was deployed on a large-scale short-
video ads platform and extensive empirical evaluation shows that DMRL outperforms state-of-the-art baselines across key advertising metrics
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All authors Wei Zhang, Hongji Li, Song Sun, Peng Yu, Xue Yang, Lei Zhao, Peng Jiang
Machine Learning · Cross-listed from cs.IR
GenCAR: Generative Counterfactual Alignment with Risk-Controlled Selection for Out-of-Distribution Recommendation
Qianqian Wang, Yunshan Li, Jiawen Zeng et al. (+2 more)
Serving useful recommendations under distribution shift is crucial for balancing utility and risk in out-of-distribution (OOD) recommendation. However, most existing OOD methods improve ranking or construct counterfactual candidates without controlling the proxy-label false discovery rate (FDR) of the served set. In this work, we formulate OOD serving as the $\alpha$-Valid Counterfactual Recommendation ($\alpha$-VCR) problem to retain candidate support learned from counterfactual supervision while controlling proxy-label FDR, and propose GenCAR, which couples preference-grounded counterfactual supervision with calibrated set selection. In particular, GenCAR fixes the stable-preference representation while intervening on the environmental factor, grounds offline large
language model proposals through preference anchors and trust-radius filtering, and uses conformal $p$-values for Benjamini–Hochberg selection. We theoretically bound conditional counterfactual approximation error and prove finite-sample, distribution-free control of proxy-label FDR under exchangeability and positive regression dependence, with a Benjamini–Yekutieli guarantee under arbitrary dependence. Extensive experiments audit realized proxy false discovery proportions and demonstrate that GenCAR consistently enhances OOD candidate recovery across diverse
benchmarks.
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All authors Qianqian Wang, Yunshan Li, Jiawen Zeng, Wenwu Gong, Lili Yang
Machine Learning
GeoSPRINT: Geometric Redundancy-Aware Step Pruning for Inference in Diffusion Trajectories
Arpita Joshi
Diffusion models achieve high sample quality but remain expensive at inference time because sampling requires many sequential neural function evaluations (NFEs). Existing acceleration methods either use fixed step-skipping schedules, adapt step sizes based on local numerical error, or require additional training. We introduce GeoSPRINT (
Geometric Step
Pruning for Inference in Trajectories), a training-free framework for constructing non-uniform sampling schedules from the geometry of denoising trajectories. GeoSPRINT detects geometrically redundant steps using a hyperplanarity test in latent space, implemented efficiently via QR factorization, and converts the resulting redundancy profile into a sampling schedule that allocates more steps to high-
curvature regions of the trajectory. In addition, we introduce the trajectory projection score $\alpha_{\mathrm{traj}}$, a residual-variance metric that quantifies trajectory straightness and serves as a model-free diagnostic for rectified flow quality. Across CIFAR-10 ($32{\times}32$), LSUN Church ($256{\times}256$), and Stable
Diffusion v1.5 ($512{\times}512$ latent), GeoSPRINT consistently improves over uniform DDIM (Denoising
Diffusion Implicit Models) schedules at matched NFE budgets. On CIFAR-10, GeoSPRINT improves FID (Fréchet Inception Distance) by 0.7-1.1 over DDIM across 49-89 NFEs and surpasses DPM-Solver++ at NFE${\geq}30$ despite using a first-order DDIM solver. On LSUN Church, it reduces FID from 1.48 to 1.26 at 52 steps, and on Stable
Diffusion v1.5 it achieves up to 1.93 FID improvement over DDIM. These results show that trajectory geometry provides a useful global signal for allocating inference steps and that schedule quality can substantially improve
diffusion sampling efficiency without retraining.
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Machine Learning
Exact Limits of Random Projections for Preserving Geometry: Distance Recovery, Nearest-Neighbor Rankings, and Covariance Shape in Gaussian Models
Piyush Sao
The Johnson-Lindenstrauss (JL) lemma guarantees that a random projection of $n$ points to $m=O(\varepsilon^{-2}\log n)$ dimensions preserves pairwise squared distances within relative error $\varepsilon$ with high probability, and this dimension order is asymptotically optimal. In high dimensions, however, distances concentrate around a baseline while key
geometric information lies in much smaller fluctuations. We show that the JL bound can therefore be uninformative about retained geometry: an independent Gaussian replacement map can satisfy it even though the replacement cloud is independent of the original data. We then ask how well any decoder can recover a feature $f(D)$ of a squared distance $D$ from a linear sketch. Under squared-error loss, the optimal decoder is conditional expectation, so recovery defines a linear operator whose singular values quantify feature recovery. For isotropic Gaussian data ($\Sigma=\sigma^2 I_d$), we diagonalize this operator in closed form. For fixed $k$ with $m,d-m\to\infty$, its $k$th singular value satisfies $\ell_k\approx(m/ d)^{k/2}$. This yields three sharp consequences. A rank-$m$ sketch retains at most an $m/d$ fraction of the variance of any feature of one squared distance. If $m\to\infty$ and $m/d\to0$, the expected Kendall correlation is $\frac{2}{\pi}\sqrt{m/d}(1+o(1))$; for fixed $q$, nearest- neighbor agreement tends to $1/q$. Yet one projection can satisfy the JL bound while mean Kendall correlation vanishes when $\log n\ll m\ll d$. After removing scale, Haar-averaged retained covariance-shape information is $(m/d)^2$. Thus JL distance preservation does not quantify the geometry available for comparison or inference.
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Machine Learning
Online Non-Monotone DR-Submodular Maximization Matching the Offline $0.401$ Factor
Vaneet Aggarwal and Yiyang Lu
We study online maximization of nonnegative, non-monotone DR-submodular functions over compact convex down-closed subsets of the $d$-dimensional unit cube. The best known constructive offline approximation factor is $0.401$ under the corresponding meta-solvability assumptions, whereas comparable
adversarial online guarantees had remained at $1/e$. We show that this factor is also achievable online. In the post-decision full-information value-oracle model, our
algorithm attains factor $0.401$ with sublinear approximate regret when oracle feedback is conditionally unbiased and bounded. The online
algorithm does not run the offline construction on a changing objective. Instead, it replaces the offline objective-dependent box step by a weighted online learner that controls the required residual terms cumulatively. An exact asymmetric balance
theorem preserves the offline coefficients despite
adversarial variation. The direct implementation has $O(T^{3/4})$ regret and uses $O(dT^{1/4})$ oracle calls per round. More generally, for every $\delta\in[0,1/4]$, batching gives $O(T^\delta)$ calls per round and $O(T^{4/5-\delta/5})$ regret, including a one-call $O(T^{4/5})$ endpoint. Under a positive-anchor condition, randomized blocking retains factor $0.401$ with $O(T^{5/6})$ one-point bandit regret.
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Machine Learning · Cross-listed from cs.DB
A Power Law in Logarithm's Clothing: On the Scalability of Graph-Based Vector Search
Sajad Faghfoor Maghrebi, Navid Eslami and Niv Dayan
Most vector databases rely on graph-based indexes, notably HNSW and Vamana, for approximate nearest neighbor search. With
embedding models widely adopted, the
datasets these databases store grow rapidly. At a fixed accuracy, how does search cost scale with
dataset size? The prevailing answer is poly-logarithmic growth. Yet the claim is proven only under special conditions and asserted without proof for the indexes used in practice. It is also largely untested: standard
benchmarks measure cost at one
dataset size, not across sizes. We put the claim to the test. The answer depends on the scale itself. While the
dataset size $N$ is small relative to the data's intrinsic dimensionality, search cost grows as $N^c$ for a constant $0<c<1$. We call this scaling the Sublinear Power Law. Once $N$ is large enough, growth slows to subpolynomial, consistent with the poly-logarithmic claim. The Sublinear Power Law appears on every
dataset, mostly up to its full size, at every recall target, query hardness level, and index configuration we test. The transition to subpolynomial growth appears on the two
datasets that grow large enough relative to their intrinsic dimensionality. One mechanism underlies both behaviors: a
dataset's intrinsic dimensionality grows with its size until the data resolves its underlying distribution. Higher intrinsic dimensionality packs more vectors into the query neighborhood the search must examine. We present a unifying theory of beam-search cost that explains our observations. For exact and bounded-degree constructions, we prove the Sublinear Power Law and the eventual transition to poly-logarithmic scaling, and derive the scale at which it occurs. We also develop models that predict the power-law exponents for any recall target and index configuration. These models give a principled way to navigate trade-offs among search cost, insertion cost, and recall as data grows.
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Machine Learning · Cross-listed from cs.NI
SoK: Where Do Flow Labels Come From? Auditing Label Provenance in Encrypted Traffic Benchmarks
Sizhe Huang and Shujie Yang
Encrypted traffic classification infers semantics beyond the flow record from transport-layer observables, and supervised training rests on labels that hold for the individual flow they are attached to. Recent systematizations scrutinize model in- puts and data splits; we systematize the complementary label side. Across 14 audited
benchmark entries, we identify two recurring label-side strategies: coarse inheritance, which risks labelling flows the evidence does not cover, and overstrict filtering, which keeps only self-attesting flows and risks dis- carding relevant ones. No audited entry exposes a countable pre-selection population, and the task objects downstream papers attach to the same labels disagree with the recovered record in 8 of 23 referenced
cells. Under strict side-channel features we derive a representation-relative ceiling on bal- anced accuracy for any classifier restricted to those features: on the public
benchmarks that inherit, it ranges from 0.56 to 0.76. On the filtering side, only 24.95% of connections in our fully captured corpus carry an observable SNI of their own; yet the discarded connections raise macro accuracy from 0.44 to 0.65 through same-run co-occurrence features. We end with recommendations for
benchmark builders and users.
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Machine Learning · Cross-listed from stat.ML
HyperMC: Multi-Fidelity Hyperparameter Tuning for Stochastic Gradient MCMC
Ming Tan and Xiyun Jiao
Stochastic gradient Markov chain Monte Carlo (SGMCMC) methods enable scalable
Bayesian inference, but their performance depends strongly on hyperparameters such as the step size, mini-batch size, and number of leapfrog steps. Since most SGMCMC
algorithms lack a Metropolis-Hastings acceptance rate, standard acceptance-based tuning methods are not directly applicable. We propose HyperMC, a multi-fidelity tuning framework that combines Hyperband-style resource allocation with kernel Stein discrepancy (KSD) evaluation. By running multiple successive-halving brackets, HyperMC balances broad exploration of a continuous hyperparameter space with increasingly accurate evaluation of promising configurations under a fixed computational budget. We further introduce Robust HyperMC, which uses global grid initialization followed by elite-guided local refinement to reduce sensitivity to random candidate generation and noisy finite-budget evaluations. Under suitable approximation and concentration conditions for the estimated KSD, we establish that the successive-halving component selects a near-optimal configuration among the sampled candidates with high probability and derive a sufficient computational budget for successful selection. Experiments on logistic regression, probabilistic
matrix factorization, and
Bayesian neural networks show that HyperMC improves posterior approximation or predictive calibration relative to MAMBA, grid search, and heuristic baselines, while Robust HyperMC yields more stable and reproducible tuning results.
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Machine Learning
Scalable Bayesian Optimization of Composite Functions for Image-Based Inverse Problems in Materials Characterization
Dasol Yoon, Poompol Buathong, Chia-Hao Lee et al. (+3 more)
Estimating physical parameters from scientific images is a common inverse problem in materials characterization that often relies on expensive physics-based simulations. In electron microscopy, specimen thickness and
crystal mistilt are critical parameters that govern how electrons scatter through the sample, and therefore the accuracy of any atomic-scale structure recovered from it. They are commonly inferred by matching experimental position-averaged convergent-beam electron diffraction (PACBED) patterns to simulated ones, but grid searches scale poorly and neural-network methods require extensive pretraining that may not transfer to new conditions. Here, we propose scalable
Bayesian optimization of composite functions (SBOCF), a simulation-efficient method that exploits the known composite structure of the image-matching objective and the intermediate information contained in simulated images. By representing PACBED images with patch-level summaries and two correction terms, SBOCF preserves the original pixel-wise objective while reducing the number of modeled outputs from 24,649 to 11. Under a budget of 50 simulator evaluations, SBOCF outperformed standard
Bayesian optimization with expected improvement on synthetic SrTiO3
benchmarks with thick and thin specimens, reducing the median final SSE by up to 290x in the thick-sample case. On experimental data, SBOCF produced parameter estimates consistent with previously reported values without task-specific pretraining. For a simulated mistilted specimen, using the SBOCF estimates in a downstream ptychographic reconstruction recovered sharp atoms that were otherwise blurred. These results establish SBOCF as a promising approach for inverse problems involving expensive simulators and high-dimensional structured outputs.
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All authors Dasol Yoon, Poompol Buathong, Chia-Hao Lee, Yujia Zhang, David A. Muller, Peter I. Frazier
Machine Learning · Cross-listed from cs.CV
Disease Burden over Skin Tone: Decomposing the Dermatology-AI Generalization Gap
Nirajan Kunwor, Sanjaya Poudel, Quoc-Huy Trinh et al. (+2 more)
Dermatology artificial intelligence (AI) models are predominantly trained on light-skinned, cancer-focused image collections, yet they are increasingly proposed for deployment in resource-constrained settings where patients differ from training populations along two confounded axes: skin tone and disease distribution. We investigate whether poor generalization is primarily caused by skin-tone underrepresentation or disease-distribution shift. We evaluate a cancer-trained baseline (ResNet-50 fine-tuned on HAM10000 and ISIC 2019), two dermatology foundation models (DermLIP and MONET), and a general-purpose
vision model (DINOv3) as frozen feature extractors. Models are evaluated on a tone-stratified disease-matched
dataset (Diverse Dermatology Images, DDI) and a disease-shifted tone-diverse
dataset (Skin Condition Image Network, SCIN). Our results show that disease-distribution shift contributes more than skin tone in the evaluated settings. The cancer baseline decreases from 0.62 to 0.21 balanced accuracy when transferred to unfamiliar clinical conditions, while the within-disease skin-tone gap is smaller (0.10-0.18) and inconsistent. Label-free representation analysis shows that this failure reflects a representational limitation rather than only missing output labels: cancer-specialized features poorly cluster unfamiliar conditions (kNN purity lift +0.06 over chance), whereas dermatology-pretrained features retain stronger transferable structure (+0.23). Finally, we show that representation quality predicts recoverable performance under lightweight adaptation. Starting from dermatology foundation models, approximately ten labeled examples per clinical category recover most attainable performance. We release the evaluation protocol and code to support reproducible
auditing of dermatology AI generalization.
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All authors Nirajan Kunwor, Sanjaya Poudel, Quoc-Huy Trinh, Jahidul Arafat, Sunil Kumar Gaire
Machine Learning
A Computational Comparison of Fourier Spectral Differentiation and Spatial Automatic Differentiation in Periodic Physics-Informed Neural Networks
Xilai Liang and Zhao Zhang
Physics-informed neural networks (PINNs) commonly evaluate the spatial derivatives appearing in partial differential equation residuals using automatic differentiation (AD), whose computational and
memory costs can become substantial when multiple or high-order derivatives are required. We perform a controlled comparison of spatial AD and
Fourier spectral differentiation in periodic physical-space PINNs. Within each paired experiment, the neural representation, temporal differentiation, optimizer, sampling procedure, and training schedule are held fixed, so that the two cases differ only in the spatial differentiation procedure. For the
Fourier variant, network outputs are evaluated on a uniform periodic grid and transformed to
Fourier space, where spatial derivatives are obtained through spectral multiplication and the same
Fourier coefficients are reused across derivative orders. We compare the two procedures in standard PINNs for the Allen–Cahn and Korteweg–de Vries equations and in Causal PINNs for the Allen–Cahn, Korteweg–de Vries, and Kuramoto–Sivashinsky equations. Across these five equation–framework settings,
Fourier differentiation yields mean paired end-to-end training speedups ranging from $2.90\times$ to $18.52\times$ and reduces peak allocated graphics processing unit (GPU)
memory by $68.7\%$–$94.1\%$. The final relative $L_2$ errors remain of the same order, with neither differentiation procedure showing a consistent accuracy advantage. For the one-dimensional periodic
benchmarks considered here,
Fourier spectral differentiation therefore provides substantially lower training time and
memory usage than spatial AD while retaining comparable solution error, at the cost of requiring a uniform structured spatial grid.
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Machine Learning
A Unified Rate-Distortion Perspective on Vector, Product, and Scalar Quantization
Xianghong Fang, Wenlong Mou, Yuan Yuan et al. (+2 more)
Discrete visual tokenization, predominantly driven by vector, scalar, and product quantization, lacks a unified conceptual framework for understanding quantization tradeoffs. In this paper, we propose a unified rate–distortion perspective on modern discrete visual tokenization. By viewing quantization as lossy compression, we characterize the nominal fixed-length coding rate through
token count and codebook size, and quantization error as the distortion. Within this framework, we resolve three central questions. First, we theoretically and empirically show that minimizing distortion, rather than maximizing codebook utilization, is the primary intrinsic objective for reconstruction fidelity, with a direct connection to the STE-induced gradient discrepancy. Second, we establish two critical
fairness conditions for intrinsic quantization comparison: controlling latent feature statistics and enforcing identical coding rates. Third, under these conditions, we recover the VQ–PQ–SQ distortion hierarchy in modern visual tokenization and show empirically that modern VQ methods achieve the lowest distortion. This work provides a foundational rate–distortion reframing of modern discrete visual tokenization, resolves ambiguities in quantizer evaluation, and provides a controlled framework for isolating intrinsic quantization effectiveness under fixed-rate constraints.
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All authors Xianghong Fang, Wenlong Mou, Yuan Yuan, Dehan Kong, Tim G. J. Rudner
Machine Learning
Federated LoRA Adaptation of BiomedCLIP Across Four International Chest X-Ray Cohorts
Sanjaya Poudel, Nirajan Kunwor, Manish Dhakal et al. (+2 more)
Federated learning (FL) lets institutions train a shared model without exchanging data, and Low-Rank Adaptation (LoRA) makes this practical at scale by communicating only compact low-rank updates. Biomedical imaging is a compelling setting for this combination: patient data are archived behind
privacy regulations, and institutions differ widely in scanners, protocols, and compute. Such heterogeneity raises the question of how
federated LoRA updates should be aggregated, increasingly pressing as
multimodal vision-
language models become central to medical image analysis. We
benchmark federated Parameter-efficient fine-tuning (PEFT) of BiomedCLIP for chest radiograph classification across four public cohorts on three continents (USA, Vietnam, Spain).
Federated LoRA adaptation improves shared-class AUC on all four cohorts over the unadapted BiomedCLIP backbone (mean 0.687 to 0.802), showing that the gains come from
federated adaptation rather than from the pretrained model's zero-shot ability. Relative to isolated single-cohort training, federation improves the weaker cohorts while largely preserving the strongest and approaches a centralized reference (0.812) that pools all data. The singular value decomposition (SVD)-based product-space aggregation introduced by FlexLoRA is essential to this gain (naive factor averaging drops mean AUC by 0.097), whereas a drift-correcting optimizer (FedProx) shows no benefit over FedAvg in our single-seed runs, consistent with LoRA's low-rank updates already limiting client drift. Biomedical
vision-
language models can thus be adapted collaboratively across heterogeneous, geographically distributed institutions without centralizing data.
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All authors Sanjaya Poudel, Nirajan Kunwor, Manish Dhakal, Debesh Jha, Sunil Kumar Gaire
Machine Learning
Compositional Spectral Prompts for LLM-based Online Time Series Forecasting
Seungyoon Choi, Hyunchul Kim, Jae-Gil Lee et al. (+1 more)
To address the sequential and evolving nature of time series, the Online Time Series
Forecasting (OTSF) task has been extensively studied in multiple domains. Existing research focuses on adapting to non-stationary environments by employing
memory buffer-based
retrieval strategies. However, we observe that such frameworks struggle with long-term adaptation and fail to generalize to unseen patterns. To this end, we introduce CoSPOT, an LLM-based online time series
forecasting framework that leverages a pre-trained LLM as the backbone online forecaster, motivated by its strong few-shot capabilities. For efficient online adaptation, CoSPOT keeps the LLM frozen and employs compositional spectral
prompts grounded in frequency-domain bases to guide the model with the overall distribution of the input, thereby substantially reducing the number of parameters updated during the online phase. Specifically, CoSPOT decomposes time series into frequency bases and composes the corresponding spectral basis
prompts according to their amplitudes, allowing unseen patterns to be represented as new combinations of learned basis
prompts. Our extensive experiments on real-world
datasets demonstrate the superiority and practicality of CoSPOT across challenging online scenarios, including extended online phases and cross-
dataset settings with substantial distribution shifts. Our code is available at https://github.com/seungyoon-Choi/CoSPOT.
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All authors Seungyoon Choi, Hyunchul Kim, Jae-Gil Lee, Chanyoung Park
Machine Learning · Cross-listed from cs.CL
IDEEA: training-free Input-Dependent stEEring via Activation cluster matching
Zheng Wang, Muchen Li, Renjie Liao et al. (+1 more)
Steering aligns large
language models (LLMs) by injecting a bias into selected activations at inference time, offering a far cheaper alternative to weight-update methods such as supervised fine-tuning or reinforcement learning. However, most existing training-free steering methods are input-independent: a single direction is fitted once and shared across all inputs. This is fundamentally limiting as different inputs occupy different regions of the activation space and admit different optimal steering directions toward the same target concept, much as the gradient with respect to a fixed loss varies from input to input. We close this gap with IDEEA (Input-Dependent stEEring via Activation cluster matching), a training-free framework for input-dependent steering. IDEEA clusters the positive and negative activation supports per
attention head, and solves an optimal-matching problem to construct a set of cluster-conditional directions, all about the target concept. At inference time, it picks from this pool of directions and uses the one that best matches the input's own activation for steering. IDEEA aligns the model toward the target concept while preserving the input's original representation, evidence that activations encoding a concept occupy several distinct sub-regions of the representation space rather than a single one. IDEEA improves the truth $\times$ info rate in TruthfulQA by an average of 9.9% (up to 23.5%) over the best input-independent baseline.
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All authors Zheng Wang, Muchen Li, Renjie Liao, Yan Leng
Machine Learning
Zhe Wang, Sijie Chen, Yiming Luo et al. (+2 more)
We present TropicalCycloneNext (TC-Next), a
multimodal deep learning model that forecasts tropical cyclone track and intensity at $6-24$h leads by leveraging a foundation model's forecast of atmospheric kinematic and thermodynamic fields, along with GridSat infrared satellite imagery. Trained only on GraphCast forecasts over the Western Pacific (WP), yet reliant only on generic atmospheric variables, TC-Next on GraphCast lowers track error by $15-44\%$ and intensity error by a factor of $3-6$ relative to the rule-based tracker TempestExtremes; applied without retraining to Pangu-Weather and IFS HRES forecasts, it stays ahead on both. Applied zero-shot to the generic weather fields of WeatherNext Cyclones on the 2025 WP season, it attains lower average intensity error at every lead time, and lower or comparable average track error, than that model's specialized direct tracker in a deterministic comparison. Ablations show that the satellite branch lowers track error at every lead time and intensity error at longer leads. TC-Next thus gives a common, independently verifiable basis for comparing the AI forecasts that inform cyclone-warning and
climate-adaptation decisions as best available science.
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All authors Zhe Wang, Sijie Chen, Yiming Luo, Daehyun Kim, Chien-Yi Chang
Machine Learning
XMerge: Cross-Axis Selection and Reconstructive Layer Merging for LLM Depth Compression
Jundong Hu and Shekar Ramachandran
Removing complete
transformer layers preserves a standard serving architecture, but existing depth-compression methods can lose substantial quality, and the loss varies unpredictably across models. We introduce XMerge, a post-training method with two components. Cross-axis selection identifies a block with low relative-magnitude and angular hidden-state change, and local boundary reconstruction re-fits the adjacent surviving block to match the original two-block output. XMerge uses no task labels or end-to-end fine-tuning, and it introduces neither architectural changes nor additional inference-time parameters. Across seven Llama and Qwen backbones (0.5B-8B), five published baselines, and three layer-reduction levels, its advantage over baselines is largest at the most aggressive removal: at k=4 it ranks first on six of seven backbones on CORE (a 22-task aggregate) and, separately, on six of seven on MMLU (five of seven on both at once), while avoiding the large perplexity increases of several competing operators. In a task-level bootstrap, the 95% confidence intervals for the three largest CORE margins exclude zero; the remaining margins are consistent with ties. Across the 14 (model, regime)
cells it is also the only evaluated operator that never collapses, ranking top-2 in both zero-shot and in-context regimes; on a first calibration probe (one backbone) it is the best-calibrated operator. Ablations show that local reconstruction provides most of the gain, while cross-axis fusion helps when the two selection axes disagree. The additional construction cost is recovered through per-
token decode savings after roughly tens of thousands of requests.
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Machine Learning
DynG-Diff: A State-Aware Dynamic Guidance Diffusion Framework for Probabilistic Time Series Forecasting
Zhente Zhang, Zhengwei Ni and Wei Fan
Probabilistic multivariate time series (MTS)
forecasting is crucial for modeling complex dynamical systems. However, existing
diffusion-based methods rely on task-specific conditional paradigms that lack flexibility and struggle with inherent "information heterogeneity"–the significantly varying noise levels and evolutionary patterns across variables. To address this, we propose DynG-Diff, a variable-sensitive dynamic guidance
diffusion framework for probabilistic multivariate time-series
forecasting: (1) DynG-Diff adopts a two-stage separated training strategy and uses an unconditional
diffusion backbone to model the joint distribution of multivariate time series. (2) DynG-Diff introduces a lightweight state-aware policy network that adaptively infers variable reliability from real-time noisy states and one-step denoising estimates, outputting a dynamic guidance strength
matrix. (3) DynG-Diff mathematically formulates this dynamic weight as the local precision of the observation distribution, enabling precise guidance for high-confidence variables during inference while filtering out interference from anomalous noise. Extensive experiments on real-world
benchmarks demonstrate competitive probabilistic
forecasting performance against state-of-the-art conditional
diffusion models and improved robustness under severe observation corruption.The implementation code is available at: https://github.com/TT-20011031/DynG-Diff
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Machine Learning · Cross-listed from cs.AI
DocHop: Benchmarking Out-of-domain Multi-hop Reasoning in Information-Dense Documents
Zhuoran Yu, Le Thien Phuc Nguyen, Jaden Park et al. (+5 more)
Multimodal Large
Language Models (MLLMs) have achieved strong performance on structured visual understanding tasks such as chart and document question answering. However, existing
benchmarks typically evaluate these domains in isolation, leaving underexplored a key capability: whether models can use textual context to determine how chart evidence should be selected, interpreted, and aggregated. We introduce DocHop, a
benchmark for integrated chart–context
reasoning in document-style images. In DocHop, the document narrative specifies multi-step compositional constraints, while charts provide the corresponding data values. Questions are grounded on a semantic reference label defined in the narrative, requiring models to resolve target entities from context before aggregating evidence across multiple charts. To enable systematic evaluation, we construct DocHop via a
stochastic logic-first generation pipeline with controllable
reasoning depth and visual density, covering 2,074 examples across six task categories. Experiments on a wide range of proprietary and open-source MLLMs show a substantial gap to human performance: annotators achieve over 90% accuracy, while the best model reaches only 62.83%.
Reasoning-enhanced models consistently show improved results, but performance degrades as
reasoning complexity increases. Overall, DocHop provides a controlled testbed for challenging multi-hop document
reasoning.
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All authors Zhuoran Yu, Le Thien Phuc Nguyen, Jaden Park, Xinyi Gu, Zexue He, Soochahn Lee, Rogerio Feris, Yong Jae Lee
Machine Learning
The Dynamics of Continuous Mixture Collapse in Language Models
Ali Backour
LLMs latent-state
reasoning methods replace discrete intermediate
tokens with continuous states, such as weighted mixtures of
token embeddings, to retain multiple possible
reasoning directions rather than committing to one. Yet pretrained
language models often fail to preserve these mixtures. We study why through a combination of theoretical analysis and controlled empirical investigations on a variety of models. We identify three independent, distinct sources of failure. First,
transformer architectures already distort mixture geometry, and training substantially amplifies this effect. Moreover, the failure can occur even if the model transports mixtures perfectly linearly: the softmax readout and autoregressive feedback form a dynamical system that either amplifies small differences until one component of the mixture dominates or contracts different mixtures until they become indistinguishable. We verify this theoretical prediction empirically: the observed transition between contraction and amplification occurs near the theoretical threshold derived by our analysis, and pretrained-model rollouts lie predominantly on the amplifying side. Finally, we generalize to mixtures of many components and show that exact preservation generally requires context-dependent correction, whose required dimensionality can grow with the number of components.
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Machine Learning
Act More, Decide Less: Skill-Guided Adaptive Action Chunking for Long-Horizon LLM Agents
Yanting Yang, Can Jin, Jinman Zhao et al. (+6 more)
Large
language model (LLM)
agents for long-horizon interactive tasks typically follow a ReAct-style protocol, issuing one primitive action per LLM round. While this enables frequent replanning, it is inefficient for long-horizon tasks where many rounds are spent on routine action sequences. A natural alternative is to let the
agent emit variable-length action chunks. However, naively training such policies with standard reinforcement learning fails: the
agent either collapses to single-action behavior or over-commits to excessively long sequences. Both failures share a common root cause: the inability to learn chunk boundaries. We propose SPACE, which addresses this challenge by distilling chunk-boundary supervision from trajectory-induced programmatic skills. We induce two-level programmatic skills from successful trajectories, where subskill boundaries serve as direct chunk-boundary supervision. This temporal structure is then distilled into a primitive-chunk policy via hybrid on-/off-policy optimization with chunk-aware credit assignment. Experiments on ALFWorld and ScienceWorld show that SPACE improves success rates by 7.0%-31.3% over the strongest baseline in each setting while reducing average LLM decision rounds by up to 78.9%.
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All authors Yanting Yang, Can Jin, Jinman Zhao, Jiahao Wu, Yang Zhou, Zhepeng Wang, Zhendong Wang, Mu Zhou, Dimitris N. Metaxas