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Computer Science Machine Learning

cs.LG Watch Machine Learning

Tuesday 29 September

Machine Learning

Efficiently Approximating Attention Is Hard

Lukas Haverbeck, Carmen Amo Alonso, Andres Felipe Posada-Moreno et al. (+2 more)

Softmax attention is ubiquitous in modern machine learning, but its quadratic scaling with sequence length makes it costly. To reduce this cost, attention is often approximated with fast algorithms, which incur error but can still perform well in practice and on some inputs. At the same time, the growing diversity of attention applications makes approximation guarantees that do not depend on particular input structure a compelling target. For such uniform guarantees over all inputs, known runtime lower bounds rule out fast algorithms for near-exact attention, but leave open the practically important regime: is there an efficient algorithm with even a modest uniform approximation guarantee? We answer this question negatively. Under standard complexity-theoretic assumptions, no truly subquadratic algorithm can approximate attention with any nontrivial additive or relative guarantee uniformly over all inputs. This impossibility holds in the mildest parameter regime for which known algorithms do not already achieve strong approximation guarantees in near-linear time, and extends to practically relevant relaxations: even after polynomial preprocessing of the KV cache, no efficient algorithm can obtain a nontrivial uniform approximation guarantee, or identify a small set of keys receiving substantial attention under sparsity. Overall, our results settle the computational limits of uniform attention approximation.
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All authors Lukas Haverbeck, Carmen Amo Alonso, Andres Felipe Posada-Moreno, Sebastian Trimpe, Marco Pavone

Machine Learning

Loss-Guided Pretraining Data Selection for Time-Series Foundation Models

Yike Li, Shaoxu Song and Jianmin Wang

Time series foundation models (TSFMs) are pretrained on heterogeneous collections containing billions of observations, yet their training windows are typically sampled without estimating whether they provide useful learning signal. We introduce a static data-selection framework that scores each window with a reference forecaster and retains an intermediate interval within every source dataset. Specifically, we connect forecasting loss to optimization difficulty by showing that normalized squared loss controls the per-sample gradient norm under a local Jacobian condition. We then define a reference loss score and apply dataset-stratified selection to preserve the diversity of samples. Across various TSFM architectures, our method outperforms random selection by an absolute margin and even improves both relative MASE and CRPS over full-data pretraining by retaining fewer candidate pretraining windows. Further analyses show strong cross-scale and cross-architecture score correlations, indicating that a small reference model can often select data for larger targets, provided that the reference and target share compatible difficulty orderings.
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Machine Learning

Trident: Unifying Guarded Dispatch and Host Execution for PyTorch Triton Workloads

Jinjie Liu, Xiaoyan Liu, Shuhan Zhang et al. (+5 more)

User-written Triton kernels enable high-performance GPU computation within PyTorch, but their end-to-end latency can remain dominated by host-side orchestration, especially when device execution is short. Although torch.compile can generate native host wrappers for captured graphs, each invocation still passes through runtime-managed specialization lookup, guard evaluation, and preparation before reaching the wrapper. We present Trident, a compiler backend that removes this recurring overhead from the specialization cache-hit path. Trident introduces the Specialization Cache Module (SCM), which compiles guarded specialization selection, argument and execution-environment preparation, and host execution for multiple specializations into a single executable module. An invocation enters the SCM once, remains in compiled code when a specialization matches, and returns to Python only when a new specialization must be compiled. Built on Torch-MLIR, Trident lowers guards and host-side orchestration to native code while retaining calls to optimized runtime implementations of supported ATen operators. Our evalu- ation on two LLMs shows that Trident achieves up to a 1.47x speedup in model-level end-to-end latency over eager execution and up to 1.68x over torch.compile.
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All authors Jinjie Liu, Xiaoyan Liu, Shuhan Zhang, Wenjia Sun, Ruilin Yang, Chunlei Men, Yonghua Lin, Shaohua Li

Machine Learning

Differentiating Bisimulation Metrics: A Framework for Parametric Markov Chain Fitting via Bicausal Optimal Transport

Sergio Calo, Amy Zhang, Javier Segovia-Aguas et al. (+1 more)

Many problems in sequential decision-making, such as imitation learning from observations, state-space compression, world-model learning, and sim-to-real transfer, can be reduced to learning a model such that a notion of distance with respect to the target process is minimized. We consider this general framework and consider the bisimulation metric, equivalently Bicausal Optimal Transport (BOT), as the notion of distance to minimize. We show that BOT, since it can be formulated as a linear program (LP), is differentiable with respect to the model dynamics. We then derive an exact closed-form gradient via the envelope theorem applied to the LP saddle point. The result is a general algorithm, Differentiable Bicausal Optimal Transport (D-BOT), that can be applied to each of the problems above. The proposed algorithm learns the best model by alternating between distance computation and gradient steps. We apply D-BOT for three different settings: state-space compression, parametric model learning, and imitation learning from observations (ILfO). We show empirical results that confirm the viability of all three instantiations.
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All authors Sergio Calo, Amy Zhang, Javier Segovia-Aguas, Anders Jonsson

Machine Learning · Cross-listed from cs.CV

Seeing Is Not Addressing: Auditing Linguistic Access to Frozen Visual Geometry

Woosang Jeon, Jiwon Yang, Soo Chung et al. (+1 more)

Visual distinctions are often finer than those reflected in linguistic conceptualization. Vision-language models exhibit a similar asymmetry: a distinction can remain discriminable in frozen image geometry while being weakly addressable through the native text interface. We study this gap by separating visual discriminability from linguistic addressability in text-to-image retrieval. Using FactorAtlas, a fully crossed testbed of 23,040 images spanning shape, hue, pattern, and nuisance variation, we compare both readouts on held-out images of the same distinctions. We then derive image-side contrasts that separate each value from its alternatives for matched visual grounding, and test whether this reduces the native-text access gap across factors and models. Direction-specific and visual-absence controls tie these gains to the relevant visual contrast; the gains persist after global alignment and extend to compositional retrieval and natural images. Together, these results show that visual discriminability and linguistic addressability need not coincide, and that matched visual grounding can probe and reduce the resulting access gap.
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All authors Woosang Jeon, Jiwon Yang, Soo Chung, Taehyeong Kim

Machine Learning

Interacting particle guidance for sampling reward-tilted generative priors

Adhithyan Kalaivanan, Zheng Zhao, Jens Sjölund et al. (+1 more)

Inference-time steering adapts pretrained diffusion and flow-based models to new tasks, e.g., to generate samples from a conditional distribution or samples with desired properties, without retraining. This can be formalized as sampling from a reward-tilted generative prior. As exact sampling from this distribution is intractable, guidance-based methods rely on approximations producing biased samples, and sequential Monte Carlo (SMC) methods correct for this bias using importance weights. However, while exact in the large particle limit, SMC suffers from weight degeneracy and particle collapse in practice. We propose interacting particle guidance (IPG), which replaces reweighting with transport. The particles interact through an additional drift, derived from the Feynman–Kac PDE to cancel the reweighting term, and remain unweighted. Choosing the drift in a reproducing kernel Hilbert space yields a closed-form solution that is cheap to compute, with negligible overhead compared to SMC. We demonstrate the method on Gaussian mixtures with known posteriors, and on high-dimensional image inpainting and protein structure inference tasks.
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All authors Adhithyan Kalaivanan, Zheng Zhao, Jens Sjölund, Fredrik Lindsten

Machine Learning · Cross-listed from cs.CL

Follow the Entities: A Corpus Map for Agentic Search

Soyeong Jeong, Sujay Kumar Jauhar, Sung Ju Hwang et al. (+1 more)

Answering questions and completing tasks over large document collections often requires connecting evidence spread across multiple documents, such as a project's approval recorded in one, its requirements in another, and its latest status in a third. Recent LLM agents approach this by iteratively searching the full corpus rather than reading only a fixed set of top-ranked documents. However, when the corpus is exposed only as a flat collection of files, a relevant document gives no indication of how it relates to others, so the agent must rediscover these relationships for every query, often missing complementary evidence while simultaneously consuming substantial additional tokens. To address this, we introduce CorpusMap, a navigation layer that organizes the corpus around its recurring entities, which are identifiable from the documents themselves and can link a single document to many others across sources. Specifically, CorpusMap represents each recurring entity as an Entity Page that aggregates information about it and links to every document that refers to it, forming a graph between entities and documents that the agent can traverse to gather otherwise disconnected evidence. Moreover, since CorpusMap is constructed offline by resolving mentions of the same entity across documents, its links are shared across queries rather than rediscovered repeatedly at inference time. Using 7 different models with 3 benchmark datasets, we show that CorpusMap improves both evidence discovery and answer quality over raw-corpus agentic search while using fewer tokens on average, and further outperforms 4 alternative navigation layers, suggesting that entities serve as effective anchors for navigating large document collections.
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All authors Soyeong Jeong, Sujay Kumar Jauhar, Sung Ju Hwang, Andrew Joohun Nam

Machine Learning

Explainable Machine Learning for Multilayer Planar Winding Inductance Estimation

Spyros Rigas, Theofilos Papadopoulos, Georgios Alexandridis et al. (+1 more)

Rapid and accurate self-inductance estimation for multilayer rectangle-shaped planar windings is essential for modern high-frequency power converters, yet traditional workflows rely on complex mathematical equations, rigid monomial formulas or unexplainable black-box machine learning (ML) models that degrade severely outside their training domain. This paper introduces an explainable ML framework unifying post-hoc feature attribution (SHAP and permutation importance) with Kolmogorov-Arnold Network-guided symbolic regression via the SR-KAN framework to discover closed-form analytical equations without prior structural assumptions. Evaluated on a new open-source dataset of over 10,000 Finite Element Analysis (FEA) simulations across seven out-of-distribution (OOD) classes, standard tree-based ensembles exhibit severe extrapolation errors (> 36%), whereas the unconstrained SR-KAN expression achieves a robust OOD relative error of 8.22%. Experimental verification across 55 physical printed circuit board prototypes (up to 8 layers, with inductances from 4.11 {\mu}H to 559.27 {\mu}H) confirms that the KAN-discovered expression translates effectively to real-world hardware, predicting inductance with a mean absolute relative error of 6.26%. To support reproducible research, the complete FEA simulation dataset and prototype measurements are released open-source.
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All authors Spyros Rigas, Theofilos Papadopoulos, Georgios Alexandridis, Antonios Antonopoulos

Machine Learning

Pointwise or Pairwise: When Do Pairwise Losses Help Reward Learning, Provably?

Junghyun Lee, Minsoo Ha, Sanghwa Kim et al. (+4 more)

Pairwise losses are increasingly used for reward learning even when pointwise rewards are observed, with mixed empirical results. When and why do pairwise losses outperform pointwise losses? We study this question in a grouped offline contextual-bandit setting allowing multiple actions per context, capturing many reward learning scenarios. We compare Value Regression (VR), which regresses observed rewards pointwise, with Value Difference Regression (VDR), which regresses reward differences between a pair of actions sampled under the same context. We consider a semiparametric model where the mean reward is the sum of a learnable action-dependent component and an arbitrary context-dependent yet action-independent nuisance, capturing context-specific disturbances. Using a unified localized analysis, we prove finite-sample regression guarantees for finite and linear function classes and translate them into offline-regret bounds. For finite classes, VDR eliminates the misspecification term in the VR bound and improves a reward-scale-dependent error term by averaging over actions within each context, a benefit absent from the corresponding VR term. For linear classes, neither method uniformly dominates: within-context differencing removes nuisance-induced bias but may increase estimation variance relative to using absolute rewards when the misspecification is sufficiently low. This yields a feature geometry-dependent bias-variance tradeoff, which we corroborate with numerical experiments.
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All authors Junghyun Lee, Minsoo Ha, Sanghwa Kim, Yeongjong Kim, Eunjee Lee, Seiyun Shin, Kwang-Sung Jun

Machine Learning · Cross-listed from physics.flu-dyn

Probabilistic Symbolic-Distillation Model of Droplet Collision for Spray Simulation at High Ambient Pressures

Weiming Xu, Tao Yang and Peng Zhang

Droplet collision governs droplet population dynamics in many chemical engineering processes, such as spray drying, spray cooling, agricultural spraying, and combustion. Existing analytical models impose deterministic, pairwise boundaries between collision outcomes, whereas machine-learning classifiers lack the explicit functional form required of analytical collision submodels. In this study, we develop a probabilistic symbolic-distillation model using nearly forty thousand experimental events spanning eight regimes and five dimensionless parameters, including over five thousand data for ambient pressure up to 50 atm. A machine-learning teacher learns the joint outcome-probability landscape from these data, and symbolic regression subsequently distils it into eight class-specific expressions that jointly define a coupled analytical model. The resulting analytical field replaces abrupt regime switching with finite-width fuzzy boundaries. It outperforms the evaluated conventional analytical boundary models and reveals that their main limitation is the inability of zero-width boundaries to represent gradual probability transitions. The "biased-dice" sampling scheme provides a statistically consistent and practically convenient model implementation for Eulerian-Lagrangian spray simulation.
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Machine Learning

Corruption-Robust Sparse Linear Contextual Bandits with Knapsack Constraints

Yige Wang, Hanyang Li, Yiming Zong et al. (+2 more)

We study sparse linear contextual bandits with knapsack constraints under joint reward and consumption corruption. Consumption corruption creates a challenge beyond corrupted rewards: it affects not only statistical estimates, but also the recorded budget, resource prices, and stopping decisions that govern future allocation. We develop Robust Optimistic Primal–Dual (ROPD), an estimator-modular framework that combines corruption-aware confidence widths with online resource prices and a budget-safety rule. With concrete sparse implementation, ROPD achieves regret against a clean population-LP benchmark of $\widetilde O(T^{2/3}+\Gamma T^{1/3})$ under forced exploration and population-design coverage, and $\widetilde O(\sqrt T+\Gamma)$ under on-policy realized-design coverage, for a supplied valid corruption bound $\Gamma$ under the stated proportional-budget scaling and fixed model/design parameters. When the corruption level is unknown, Shared-Grid adapts confidence radii around common point estimates fitted to a single realized history, incurring explicit initialization and master-comparison costs; its sharper on-policy guarantee additionally requires recommendation coverage. Both methods preserve observed budgets on every realization and bound clean resource violation by cumulative consumption corruption. These results connect corruption-robust sparse estimation with resource accounting, pricing, and stopping in high-dimensional online allocation.
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All authors Yige Wang, Hanyang Li, Yiming Zong, Wanteng Ma, Jiashuo Jiang

Machine Learning · Cross-listed from cs.CV

Sparse cubical complexes for efficient topology-preservation in image data

Alexander H. Berger, Marco Fontana, Daniel Rueckert et al. (+3 more)

Persistent homology (PH) is a frequently used tool for extracting and preserving topological information from image data, particularly in image segmentation, where preservation of topological structures is important. However, despite its general applicability across dimensionality, domains, and target structures, the runtime cost of PH-based methods often makes their practical use infeasible. In this work, we argue that this runtime cost is largely driven by processing information that is unimportant for downstream application (e.g. as optimization objective). We propose sparse cubical filtrations as an alternative foundation for PH computation, reducing subsequent computational costs by factors of up to 100 on real datasets. We show close agreement with the optimization signal of the dense counterpart and empirically evaluate our solution's effectiveness as an optimization objective in realistic training regimes where other PH-based objectives can practically not operate (i.e., 3D data with large patch sizes). We show how our solution improves topological accuracy by up to 80% across six diverse datasets while maintaining pixel- and region-based accuracy.
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All authors Alexander H. Berger, Marco Fontana, Daniel Rueckert, Johannes C. Paetzold, Laurin Lux, Ulrich Bauer

Machine Learning

Interpolated Policy Distillation: A Controllable Continuum Between Off-Policy and On-Policy Distillation

Youxu Shi, Yifan Sun, Dacheng Yin et al. (+5 more)

Off-policy and on-policy distillation have traditionally been formulated as separate paradigms, each favoring a different property of distillation trajectories. Teacher-generated (off-policy) traces are typically high-quality but lie far from the student's distribution, whereas student-generated (on-policy) rollouts are more learnable but often contain erroneous reasoning. We view these paradigms as the endpoints of a policy continuum and posit that a more effective rollout policy may lie in between. We introduce Interpolated Policy Distillation (IPD), which defines the next-token distribution at every decoding step as an explicit linear interpolation between the student and teacher distributions. The interpolation operates at the distribution level, token by token, and its coefficient provides direct control over the balance between trajectory quality and student learnability. Naively sampling from this policy would require sequentially querying the teacher at every token and is thus expensive. To make IPD practical, we accelerate it with a new speculative-decoding rule while exactly preserving the interpolated next-token distribution.At the trajectory level, the resulting rollouts naturally interleave student- and teacher-generated segments. Unlike recent heuristic segment-interleaving methods, however, this interleaving is induced by an exactly realized token-level interpolated policy rather than by hand-designed switching rules. Across text-only and multimodal reasoning benchmarks, IPD consistently outperforms both endpoint policies (SFT and OPD), their conventional two-stage combination (SFT-then-OPD), and recent heuristic segment-interleaving methods, demonstrating that token-level policy interpolation better balances trajectory quality and student learnability.
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All authors Youxu Shi, Yifan Sun, Dacheng Yin, Haomiao Tang, Guangting Wang, Fengyun Rao, Jing Lyu, Dong Liu

Machine Learning

Trajectory Soup: Pushing the Compute-Scaling Frontier of LLM Mid-training via Diverse Trajectories

Zhehao Huang, Changxin Tian, Qingyuan Yang et al. (+5 more)

Mid-training equips pretrained large language models with specialized and reasoning capabilities, but the returns of this stage are bounded since additional serial compute yields little further downstream improvement and can even degrade some capabilities, which places a practical ceiling on how much compute mid-training absorbs. We revisit how this compute should be allocated to a single run or multiple similar optimizations. We find that branches forked from a shared checkpoint under various controlled recipe reaches measurably different regions of parameter space, and establish a form of compatible diversity that extending one run cannot supply. Therefore, we introduce Trajectory Soup, which distributes a mid-training budget over several independent branches, and consolidates strongest checkpoints selected on validation through intra- and inter-trajectory averaging into a single model. A local bias and variance analysis separates the two averaging levels, showing that inter-trajectory averaging removes residual error beyond the reach of averaging within a trajectory, while checkpoint selection carries a bias that bounds how many checkpoints are worth merging. Across model scales, learning-rate schedules, token budgets, and trajectory counts, Trajectory Soup improves aggregate downstream performance over the strongest single-trajectory average under matched budgets and keeps improving as budgets expand, with the advantage preserved after an identical post-training pipeline. These results position trajectory allocation and merging as a practical way to extend the compute-scaling frontier of mid-training beyond serial saturation.
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All authors Zhehao Huang, Changxin Tian, Qingyuan Yang, Kunlong Chen, Ziqi Liu, Zhiqiang Zhang, Xiaolin Huang, Jun Zhou

Machine Learning · Cross-listed from cs.RO

Disentangling Spurious Correlations in Vision-Language-Action Models via Predicting Domain-Invariant Latent Lookahead

Junghyun Kim, Ngseo Kim, ChungWoo Lee et al. (+7 more)

Vision-Language-Action (VLA) models remain brittle under visual distribution shifts, often relying on spurious correlations tied to domain-specific factors rather than task-relevant structure. We propose Domain-Invariant Latent Lookahead (DILL), a representation-learning framework that mitigates shortcut learning in VLA policies. Our key idea is to supervise policies with domain-invariant future latents learned from domain-transformed trajectory data. A Task-Domain Encoder is trained with contrastive objectives and Gaussian disentanglement regularization to separate task-relevant structure from domain-specific visual variation. The learned encoder then provides future latents for VLA policy learning through lookahead prediction and domain disentanglement, encouraging the policy to focus on task-relevant structure rather than incidental visual factors. Counterfactual task-view evaluations show that DILL reduces shortcut reliance, while LIBERO-Plus evaluations demonstrate improved visual robustness, with 69.1% average success, 11.4 percentage points above the strongest baseline. Real-world manipulation experiments further support DILL's applicability beyond controlled simulation. Complementary latent-space diagnostics show that these behavioral gains are accompanied by representations that better preserve task-consistent structure while suppressing domain-specific variation. Our project page is available at https://dill-vla.github.io/.
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All authors Junghyun Kim, Ngseo Kim, ChungWoo Lee, Seoyeon Lee, Woo-Jeong Baek, Adam Zhou, Chip Huyen, Jun-Ki Lee, Gi-Cheon Kang, Byoung-Tak Zhang

Machine Learning

The Vote Hides the Failure: Aggregation Choice and Noise Robustness in Heart Murmur Detection

Nicholaus Dismas Ladislaus, Olatunji Damilare Emmanuel and Samuel Chol Buol

Noise robustness in automated phonocardiogram (PCG) murmur detection, and how it is measured, remains underexamined despite growing interest in low-resource screening. We evaluate two independently reimplemented pipelines, Hierarchical Multi-Scale Convolutional Network (HMS-Net)–CNN, and Bidirectional Long Short-Term Memory (BiLSTM)–LSTM, under controlled, multi-severity noise with noise-augmented fine-tuning and held-out generalization testing. Under matched aggregation, the complete BiLSTM pipeline outperforms the complete HMS-Net pipeline across all conditions in accuracy and Weighted Accuracy. A stable aggregate accuracy score can misrepresent what individual predictions show: HMS-Net's native aggregation degrades under salt-and-pepper noise far less than majority-vote (MV) aggregation at the same severity, a gap reflecting window-level disagreement its native rule absorbs, while BiLSTM's MV accuracy rises after noise-augmented training even though its individual predictions do not improve. HMS-Net's training effect is significant under one accuracy metric but not another. Noise-robustness conclusions can depend as much on evaluation choices as on the models themselves.
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Machine Learning

GLASS: Global Latent Aggregation with Slot-based Set Decoding for Scalable All-Atom Crystal Generation

Hendrik Kraß, Seyed Mohamad Moosavi and Mathias Niepert

Generative models for crystals enable the discovery of novel structures, but scaling all-atom generation to larger systems such as metal–organic frameworks remains challenging. We connect this difficulty to the correspondence problem of particle-space generation. Even on a single fixed target set, index-free permutation-equivariant particle flows require substantially more training for reliable generation as set size and density increase, under both independent and optimal-transport couplings. To resolve this challenge, we introduce GLASS—Global Latent Aggregation with Slot-based Set Decoding, which encodes structures in a permutation-invariant global latent space and learns their distribution via flow matching. A learned-slot decoder constructs all atoms in parallel, removing atom-wise correspondence from generative transport. On MP20, GLASS is competitive with particle-space models, and flow training can reach the validity of the training data at every structure size. On a QMOF subset, GLASS generates MOFs with up to 150 atoms per unit cell without conditioning on building blocks, topology, or composition, and approaches the structural validity of the training data. On both datasets, flow training exposes a validity–novelty tradeoff, and MOF novelty remains limited by autoencoder generalization on the available data. These results show that separating correspondence assignment from generative transport provides a simple route toward high-validity generation of larger atomistic systems.
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Machine Learning

Lucid Dreaming for World Models: Learning to Doubt Imagination and Decide by Trust

Ziqi Wen, Ting Xu, Lianyu Wang et al. (+5 more)

World models enable agents to learn and plan in imagination, but predictions beyond their experience can become unreliable and mislead decisions. Existing uncertainty estimates derived from predictions can remain overconfident on unfamiliar state-action pairs. We propose the Lucid World Model (LucidWM), which learns doubt from experience and propagates trust through imagination. By integrating Subjective Logic into categorical latent transitions, LucidWM distinguishes predicted outcomes from their evidential support and assigns each transition a degree of doubt. The complement of this doubt defines transition-level trust, which accumulates multiplicatively along imagined trajectories to reweight returns for policy learning and guide action selection. Uncertainty estimation requires no additional parameters or forward passes. Evaluated on four base world models against seventeen uncertainty readouts, LucidWM detects environmental changes and signals uncertainty during action-corrupted rollouts. In a controlled navigation case study, acting on trust reduces the number of steps required to reach the goal from 362 to 190. Fifteen demonstration videos show how LucidWM doubts its dreams and acts on that doubt. Videos are available at https://lucidwm.github.io.
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All authors Ziqi Wen, Ting Xu, Lianyu Wang, Xian Lin, Yanda Meng, Huazhu Fu, Meng Wang, Ching-Yu Cheng

Machine Learning

Multimodal Detection of Higher-Order Behavioral Constructs: Self-Compassion in Structured Reflective Interaction

Siddhant Jain and Dimitra Tsovaltzi

Many of the qualities that matter most in how people learn and grow, how someone regulates their emotions, reflects on a setback, or stays aware of others during a difficult conversation, are not directly observable. They have to be inferred from how someone speaks, moves, and sounds over time, and they resist the kind of clean labeling that most machine learning pipelines are built around. We study this challenge through a case that is well grounded in psychological theory but rarely modeled computationally: self-compassion, the tendency to respond to one's own setbacks with patience rather than harsh self-criticism. We examine how it appears during structured reflective interviews in a technology-mediated training setting, where people naturally talk through socio-emotionally demanding situations. Since no existing dataset captures this kind of construct in this kind of setting, we collected and annotated 51 reflective dialog sessions using an independent, temporally overlapping annotation scheme grounded in established theory. We consolidate the underlying six-component psychological model into a three-class supervision space, balancing self-kindness and mindfulness against self-critical or overwhelmed states, and build a reproducible window-based pipeline that aligns video, audio, and text on a shared timeline. Unimodal models trained on each modality separately are compared against a simple probability-level fusion strategy, which yields modest but consistent gains over the best single modality. We close by discussing where each modality succeeds or struggles, what this suggests about how this kind of construct is actually expressed in reflective speech, and what would be needed to model it, and constructs like it, more effectively.
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Machine Learning · Cross-listed from cs.CV

Improved Distributional Diffusion Models

Tommaso Martorella, Alexandre Galashov, Felix Krause et al. (+4 more)

Distributional Diffusion Models (DDMs) replace the standard mean-prediction denoiser with a distributional denoiser trained via a scoring rule objective, learning a stochastic approximation to $p(x_1 \mid x_t)$ rather than its conditional mean. However, scaling DDMs to modern image-generation settings faces two obstacles: (i) multi-particle training incurs overhead that scales with the number of particles, (ii) DDMs use globally fixed scoring rule hyperparameters, forcing a single trade-off across sampling budgets. We mitigate these limitations by deferring particle expansion to late transformer layers, and the hyperparameter trade-off by introducing time-dependent scoring rule schedules informed by the dynamical regimes of~\citet{Biroli2024}. Combined with a DiT-based latent setup, these changes make DDM training practical on class-conditional ImageNet-$256^2$, achieving 4.48 FID at 4 steps and 2.38 at 50 steps with DiT-XL/2, from a single model trained from scratch in one stage, without a teacher, self-distillation or JVPs. The result is a stochastic few-step generator whose FID does not degrade as the sampling budget grows from 4 to 50 NFE, and the same recipe transfers to text-to-image generation. Code and pre-trained models available at https://github.com/CompVis/iDDM.
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All authors Tommaso Martorella, Alexandre Galashov, Felix Krause, Stefan Andreas Baumann, Valentin De Bortoli, Arthur Gretton, Björn Ommer

Machine Learning · Cross-listed from math.NA

BandPC: Learning Residual-Band Preconditioner Combinations for Flexible Conjugate Gradient Solvers

D. M. Li, Shang-Tian Yang and Xin Qiu

The conjugate gradient (CG) method is a classical iterative solver for sparse symmetric positive definite (SPD) linear systems, but its convergence strongly depends on the spectral properties of the system matrix. Preconditioning can improve these properties; however, designing preconditioners that generalize across diverse and irregular sparsity patterns remains challenging. We propose BandPC (Band Preconditioner Combinations, where "Band" denotes residual-norm bands), a data-driven framework that leverages graph neural networks (GNNs) to predict multi-stage preconditioning strategies for the flexible conjugate gradient (FCG) method. BandPC partitions the FCG iteration into three residual-norm-based bands and defines a structured search space of 125 candidate combinations over five classical preconditioners. By exploiting FCG's ability to switch preconditioners across iterations, BandPC learns to map matrix structure directly to a promising preconditioner sequence. To improve training and generalization, we introduce a soft-labeling mechanism that retains near-optimal combinations and normalizes their scores into a label distribution, together with a hierarchical feature representation that captures node-level attributes, edge-level algebraic coupling strengths, and global matrix statistics. Experiments on a hybrid benchmark of synthetic SPD problems and diverse matrices from the SuiteSparse Collection show that BandPC achieves the best iteration count and solution time on 41.3% and 33.1% of test matrices, respectively, even when compared with each matrix's individually best traditional preconditioner. These results demonstrate that learned residual-band preconditioner scheduling can effectively accelerate flexible CG solvers.
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Machine Learning

Learning the Structure of Triangular Transport Maps

Morten Blørstad, Pekka Parviainen and Berent Ånund Strømnes Lunde

Triangular transport maps provide a flexible approach to sampling-based probabilistic modeling, including density estimation, generative modeling, and Bayesian inference. They transform an unknown target distribution into a simpler reference through a monotone triangular map. The map structure is defined by a variable ordering and sparsity pattern, which together encode a directed acyclic graph. Map quality can depend strongly on this structure, yet finding a good structure is computationally expensive because each candidate generally requires fitting a different map. A central challenge is therefore to learn density and structure jointly, while keeping computation manageable as dimension grows. We introduce Self-Structuring Transport Maps (SSTM), which learn the map, ordering, and sparsity jointly. We use SoftSort to learn the variable ordering and $L_0$ gates to learn the sparsity, while preserving a triangular structure. To keep the map scalable, we use a monotone BatchEnsemble that shares one weight matrix across all map components through rank-one adapters. Across synthetic and real data, jointly learning the structure and map gives better density estimates than estimating the structure first. When the structure is identifiable from the density, SSTM matches the density performance of a map fitted with the true structure and outperforms autoregressive flows. On large datasets, SSTM is competitive with autoregressive flows.
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Machine Learning

Unlocking the Critic: Reward-Free Policy Optimization for LLM Post-Training

Hongyang Li, Xiao Li, Caesar Wu et al. (+3 more)

Recent approaches to reinforcement learning (RL) post-training for large language models increasingly remove the critic to reduce training instability and memory overhead. Even where a critic is trained, it is discarded once training ends, although it has learned to predict outcomes. We revisit this trend and show that a pretrained critic's ability to predict future outcomes can make it a valuable asset for efficient long-horizon reasoning. First, we find that instability in critic-based RL for long chain-of-thought reasoning is largely an optimization artifact: keeping policy updates small and low in variance restores stable convergence. Second, a well-pretrained critic estimates the posterior probability of eventual success from later trajectory states and unfinished prefixes. Its predictions provide outcome-derived, dense, per-prefix learning signals that, during policy optimization, require neither completed rollouts, step-level annotations, nor external reward labels. Building on this insight, we introduce Reward-Free Policy Optimization (RFPO), which repurposes a single calibrated, frozen critic as a rollout-level reward, a value baseline for generalized advantage estimation, and a success forecaster for unfinished prefixes. We further show that binarizing the debiased score stops the policy from exploiting the critic's length bias. Binarized, RFPO matches supervised PPO without a single label in the training loop, while cutting compute and memory overhead. This makes RFPO well suited to long-horizon reasoning tasks, where outcomes arrive late and generation dominates cost: because rollouts can be rewarded before they finish, training no longer has to pay for waiting on every trajectory to complete. Our findings challenge the prevailing critic-free paradigm and establish critic-based, reward-free optimization as a scalable and computationally efficient path for LLM post-training.
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All authors Hongyang Li, Xiao Li, Caesar Wu, Said Mammar, Grégoire Danoy, Pascal Bouvry

Machine Learning

Interpretable intrinsic dimension estimation through componentwise calibration of distance and angle

Chih-Hsuan Huang, Chih-Wei Chen and Szu-Chi Chung

DANCo (Dimensionality from Angle and Norm Concentration) jointly calibrates nearest-neighbor distance and angular statistics and consistently reaches state-of-the-art accuracy on clean intrinsic-dimension (ID) benchmarks. Practical data, however, introduce neighborhood-relative noise and sample-amplitude heterogeneity that can distort these geometric signals. We reformulate DANCo componentwise, retaining separate distance and angular discrepancy curves so that the source of an estimate can be identified and interpreted. For the distance component, we derive a closed-form Kullback-Leibler divergence for the generic-order ratios of the generalized ratios ID estimator (Gride); when both angular parameters are matched (Full), Gride reduces mean percentage error from $27.7\%$ to $17.6\%$ at noise equal to $40\%$ of typical neighbor spacing on 24 manifolds. For the angular component, two sampling regimes motivate aligning mean direction while retaining concentration matching (Profiled). On a Gaussian scale mixture with generating dimension 70 embedded in 100 dimensions, profiling raises the Minimum Neighbor Distance (MiND) estimate from $22.8$ to $66.7$, while removing the known amplitudes restores MiND-Full to $71.9$; the control thus attributes the Full shortfall to amplitude heterogeneity. On CIFAR-10 and ImageNet, amplitude-reducing normalizations move angular location toward the references and narrow the Full-Profiled gap, an observational counterpart to the controlled mixture. Across four pretrained convolutional neural networks, Gride-Profiled, the two-nearest-neighbor estimator (TWO-NN), and the maximum-likelihood estimator (MLE) exhibit similar rise-and-fall profiles, while Full-Profiled differences identify the layers most sensitive to angular calibration.
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Machine Learning

Neural Constitutive Learning for Generalized Reaction-Diffusion Systems

Shang-Ke Chen, Yu-Peng Wang, Shih-Hsuan Hung et al. (+4 more)

Generalized reaction-diffusion systems encompass diverse transport mechanisms and coupled reaction kinetics. A central question for neural PDE solvers is what should be learned so that a common interface can accommodate phase-field and degenerate transport, local reactions, and multispecies coupling. We propose the Neural Constitutive Laws–Mass-Compression-Transport (NCL-MCT) Solver, which learns PDE-specific constitutive responses while retaining temporal evolution in a shared MCT integrator. Transport is represented through mobility and thermodynamic driving force, and reaction through relative reaction rates. These constitutive responses depend on the current density rather than explicitly on the initial condition or elapsed time, motivating their reuse across different initial conditions and time horizons. The same interface supports velocity-data supervision and known-law supervision, neither of which requires time integration during training. When constitutive laws are known, supervision can be evaluated on independently sampled density fields, enabling trajectory-free constitutive learning without generating solution trajectories. Across seven systems, separately trained constitutive modules share the same interface and MCT integrator and achieve relative rollout $L^2$ errors of $10^{-4}$ to $10^{-2}$. Tests with unseen initial-condition families and an extended time horizon assess reuse beyond training conditions, while separate experiments demonstrate trajectory-free constitutive learning. These results support constitutive responses as an effective learning target for a shared neural PDE framework.
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All authors Shang-Ke Chen, Yu-Peng Wang, Shih-Hsuan Hung, Wei-Fang Sun, Chao-Shun Zhan, Simon See, Min-Jhe Lu

Machine Learning

VACE: Validation-Gated Alternating Co-Evolution of Agent Models and Harnesses

Jiexing Qi, Yu He, Jun Liu et al. (+9 more)

Language model agents can be improved by updating their model weights or refining the harness that guides task execution. These components are coupled: weight updates change how the model uses the harness, while harness updates change the trajectories used for training. We propose VACE, Validation-Gated Alternating CoEvolution, which alternates agentic reinforcement learning with trajectory-driven harness refinement. After each RL stage, VACE reuses the collected trajectories to propose a harness revision and evaluates the incumbent and candidate with the updated model held fixed. The candidate guides subsequent training only if it improves validation performance. With Qwen3.5-9B, VACE achieves 45.26% test accuracy on OfficeQA and a mean partial-credit score of 75.19% on AutomationBench, exceeding weight-only RL by 6.43 and 9.09 percentage points and ungated alternation by 4.59 and 6.95 points, respectively. Across 44 harness proposals, 17 reduce validation performance at the updated checkpoint and are rejected before subsequent RL training, highlighting the importance of validation gating.
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All authors Jiexing Qi, Yu He, Jun Liu, Qichen Huang, Shaohua Hu, Zhan Dang, Guohua Chen, Rui Yang, Wen Jiang, Yang Liu, Tao Lyu, Fangming Li

Machine Learning

Identifying ODEs from Unstructured Data with Causal Representation Learning

Alessandro Trenta, Riccardo Massidda, Davide Bacciu et al. (+1 more)

We study the problem of recovering the governing ODE of a dynamical system from unstructured, high-dimensional observations such as images. Existing methods for ODE discovery typically assume direct measurements of the variables, or do not provide theoretical guarantees on the learned variables and equations. While Causal Representation Learning (CRL) methods provide guarantees on identifying variables from high-dimensional observations up to component-wise diffeomorphisms, we show that in general these variables cannot be used directly as input to equation discovery methods, which typically assume that the variables will lead to sparse equations. So we introduce SParse Equivalent Equation Discovery AutoEncoder (SPEED-AE), a framework that combines a pretrained CRL method with a component-wise autoencoder that learns transformations of variables that are amenable to sparse ODE discovery. We show that for polynomial ODEs, this additional step allows us to restrict the identifiability of each variable from polynomial to monomial diffeomorphisms. Experiments on Lotka-Volterra, Lorenz, and a two-pendulum system show that SPEED-AE improves on the disentanglement of the CRL methods and that it recovers ODEs that are closest to the ground truth, while achieving state-of-the-art forecasting performance.
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All authors Alessandro Trenta, Riccardo Massidda, Davide Bacciu, Sara Magliacane

Machine Learning

ZeroDiff: Zero-Shot Time Series Reconstruction via Informed-Prior Diffusion

Yingda Fan, Dan Lu and Xiaowei Jia

Time series modeling increasingly demands high-quality supervision, yet target observations remain scarce - exogenous inputs are broadly available, but target measurements are often unavailable due to cost, infrastructure, or accessibility constraints. Can models trained on observed locations reconstruct target time series where measurements have never been collected? We term this zero-shot time series reconstruction. A naive approach - directly mapping exogenous inputs to targets - can yield predictions at unobserved locations, but without target signals, such models fail to capture the intrinsic dynamics of the target variable, producing overly smooth outputs that underestimate extremes. This reveals systematic errors that call for explicit modeling and calibration. We propose ZeroDiff, which constructs an informed prior from exogenous variables alone, then learns to calibrate reconstruction errors through diffusion - training on observed locations and generalizing to unobserved ones. Experiments across diverse real-world datasets demonstrate significant improvements over existing approaches. Our code is available at https://github.com/YingdaFan/ZeroDiff-ICML2026.
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Machine Learning

UnlearningSoup: Is Repeated Tuning Necessary for Large Language Model Unlearning?

Puning Yang, Qizhou Wang, Junchi Yu et al. (+2 more)

Large language models trained on vast corpora inherently risk memorizing harmful content that may later re-emerge in their outputs. To mitigate this issue, existing unlearning methods typically rely on training-based parameter updates, such as gradient ascent and its variants, to delete targeted content while preserving other knowledge. However, balancing the competing goals of forgetting and retention makes hyperparameter choices for these methods particularly difficult, often requiring repeated tuning to obtain a strong model that still leaves substantial room for improvement and transfers poorly across models and datasets. To address this challenge, we investigate whether unlearning runs exhibit exploitable structure in weight space, and observe that models from different runs still lie in a shared evaluation-performance basin. This suggests that stronger models may be recovered through an unlearning-tailored soup strategy, reducing the need for repeated tuning for further improvement or new settings. Motivated by this, we propose UnlearningSoup, a unified framework that provides two strategies: EfficientSoup uses binary-search-based interpolation to quickly discover a well-performing model in the early stage, where repeated tuning would otherwise make strong model selection costly. PerformanceSoup uses reweighted souping to efficiently unlock the remaining performance potential in the later stage, where repeated tuning becomes increasingly inefficient. Extensive experiments across diverse datasets and models show that UnlearningSoup delivers 2.4x to 3.3x efficiency gains in hyperparameter selection, while consistently improving performance across settings.
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All authors Puning Yang, Qizhou Wang, Junchi Yu, Bo Han, Xiuying Chen

Machine Learning · Cross-listed from cs.RO

Predictive Safety Curricula for Robust Legged Locomotion

Ivan Ovinnikov, Pascal Sutter, Christian Gehring et al. (+1 more)

Rare but consequential failures can persist in learned locomotion policies for legged robots even when average task performance is high, in part because standard curricula primarily adapt task difficulty rather than the distribution of safety-critical experience. We introduce Predictive Safety Curricula (PSC), a framework for allocating locomotion training experience using learned predictions of future safety cost. PSC trains a distributional safety critic from policy rollouts and uses its predictions to prioritize both terrain contexts and previously encountered randomized events. The resulting curriculum modifies the training distribution while leaving the task reward and policy-optimization loss unchanged. We evaluate PSC in controlled rough-terrain locomotion and in production locomotion systems. PSC improves reliability relative to standard terrain progression, advantage-based replay, and learning-progress curricula, with the largest gains on difficult terrain and under degraded observations. The same allocation principle transfers to two production locomotion stacks. On ANYmal-D hardware, PSC reduces shank-collision incidence by $63\%$ relative to the learning-progress curriculum across three matched training seeds, with a reduction in every seed. On a production stair-climbing platform, PSC eliminates observed shank collisions in the evaluated hardware trials. These results show that learned predictions of future safety cost can provide an effective signal for allocating training experience toward rare failure modes and improving locomotion reliability.
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All authors Ivan Ovinnikov, Pascal Sutter, Christian Gehring, Jordis Herrmann