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Wednesday 27 May

Machine Learning

Stage-wise Distortion-Perception Traversal in Zero-shot Inverse Problems with Diffusion Models

The distortion-perception (D-P) tradeoff is a fundamental phenomenon of Bayesian inverse problems, which characterizes the inherent tension between distortion performance and perceptual quality. Enabling flexible traversal of the D-P tradeoff at inference time is crucial for practical applications. Despite the recent success of diffusion models in zero-shot inverse problem solving, efficient and principled strategies for D-P traversal in diffusion-based inverse algorithms remain inadequately characterized. In this paper, we propose a stage-wise framework for realizing D-P traversal using a single diffusion model in zero-shot inverse problems. Our proposed method, termed MAP-RPS, starts with an MAP estimation stage that approximates the MMSE solution and provides a low-distortion initialization, followed by a re-noised posterior sampling stage that progressively improves perceptual quality. We provide theoretical analyses for both stages, establishing the validity and effectiveness of the proposed design. Furthermore, we extend MAP-RPS to the latent space, yielding LMAP-RPS, which enjoys broader applicability by leveraging large-scale pre-trained latent diffusion backbones. Extensive experiments demonstrate that MAP-RPS and LMAP-RPS enable more effective D-P traversal on various tasks, while also exhibiting strong performance as efficient solvers for real-world inverse problems.
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All authors Jiawei Zhang, Ziyuan Liu, Leon Yan, Zhenyu Xiao, Yuantao Gu

Machine Learning · Cross-listed from cs.AI

Beyond Binary Moral Judgment: Modeling Ethical Pluralism in AI

Critical decision-making in socially consequential spaces is increasingly involving AI systems at varying capacities. Yet, despite the ubiquity of autonomous systems, most approaches to handling autonomous moral decision-making resort to scalar or binary judgments. These methods are insufficient for acceptable moral reasoning, as they provide little explanation, leaving out imperative contextual and theoretical information that must be included to support accountability. For this, we propose a framework to model moral reasoning as a distribution over normative ethical theories or ethical pluralism. We introduce a normative ethics simplex that integrates these theories. A benchmark of 450 cases across 15 fine-grained subtheories was also prepared for the purposes of stacked ensemble learning. These cases describe ethical dilemmas in natural language and have associated extracted contextual features. The implementation of the simplex was achieved via a two-stream normative-semantic architecture. This is followed by the fusion of normative information and a sequential, stacking ensemble to learn the best fit of the three broad theories: consequentialism, virtue ethics, and deontology, and the 15 subcategories. Our experiments demonstrate that the integration of contextual and normative priors with the semantic embeddings significantly improves the performance of the classification, displaying an accuracy of 88.89%. We conducted ablation studies to show that structured ethical representations contribute beyond analogical reasoning, and the chosen stacking architecture gives the best results due to the gradual learning of granularity. Ethical pluralism is also analyzed through entropy, confidence, and visualization. Thus, modeling ethical pluralism as a probabilistic normative distribution supports human-like moral reasoning, ethical disagreement analysis, and future alignment in AI systems.
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All authors Aisha Aijaz, Rahul Goel, Arnav Batra, Raghava Mutharaju

Machine Learning

Understanding Generalization and Forgetting in In-Context Continual Learning

In-context learning (ICL) derives its power from enabling Large Language Models to adapt to new tasks via prompt-based reasoning alone, entirely bypassing the need for parameter updates. Existing theories primarily study ICL in single-task settings, while real-world prompts often contain sequences of heterogeneous tasks, leaving a gap in understanding whether Large Language Models implicitly perform continual learning during inference. To bridge this gap, we propose the first theoretical framework for in-context continual learning, modeling how a pretrained Transformer processes multiple sequential tasks within a single prompt through shared attention mechanisms. Focusing on linear and masked linear self-attention, we derive error expressions for model predictions under sequential task prompts and analyze their generalization and forgetting behavior. Our results reveal that standard attention mechanisms inevitably induce intertask interference by uniformly or causally aggregating historical contexts, leading to systematic bias. We further provide a bias-variance-interference decomposition of prediction error, characterizing when historical in-context information yields positive transfer or provable negative transfer. This analysis exposes fundamental limits of attention-based continual inference and offers theoretical explanations for order sensitivity and performance degradation in long prompts.
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Machine Learning

Expressive Power of Floating-Point Neural Networks with Arbitrary Reduction Orders and Inexact Activation Implementations

Most existing expressivity theories for neural networks assume exact real arithmetic, whereas practical neural networks are executed under finite-precision floating-point arithmetic with implementation-dependent execution semantics. Recent works have begun studying the expressive power of floating-point neural networks, but existing results are limited to highly restricted activation functions and idealized assumptions such as fixed left-to-right reduction orders and correctly rounded activation implementations. In this work, we study the expressive power of floating-point neural networks under generalized floating-point execution semantics, including arbitrary reduction orders and inexact activation implementations with bounded ulp errors. We investigate when floating-point neural networks can represent arbitrary functions between floating-point domains exactly. To this end, we introduce a general distinguishability framework and show that the ability to distinguish every pair of distinct inputs in the first layer is necessary for universal representability. This characterization yields broad classes of activation implementations that are not universal representators, extending previous isolated counterexamples such as the correctly rounded cosine activation. We further prove that a suitable form of distinguishability is also sufficient for universal representability under mild conditions on the activation implementation. Using this framework, we establish universal representability results for a broad class of practical activation functions, including implementations of $\mathrm{Sigmoid}$, $\tanh$, $\mathrm{ReLU}$, $\mathrm{ELU}$, $\mathrm{SeLU}$, $\mathrm{GeLU}$, $\mathrm{Swish}$, $\mathrm{Mish}$, and $\sin$, under significantly more realistic floating-point execution models than previously known.
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All authors Yeachan Park, Geonho Hwang, Wonyeol Lee, Sejun Park

Machine Learning · Cross-listed from quant-ph

Latent-Conditioned Parameterized Quantum Circuits as Universal Approximators for Distributions over Quantum States

Many applications in quantum simulation, quantum chemistry, and quantum machine learning require not a single quantum state but an ensemble of states characterizing the heterogeneity of a target system. Preparing such ensembles state-by-state is prohibitive in both variational and fault-tolerant settings, thereby motivating a generative modeling approach. We introduce latent-conditioned parameterized quantum circuits (LPQCs), a hybrid quantum-classical framework in which classical neural networks map a latent variable sampled from a prior distribution to the parameters of a parameterized quantum circuit. We prove that LPQCs are universal approximators for probability measures over density operators in the 1-Wasserstein distance, extending classical universal approximation theorems to the quantum-distribution setting. We additionally introduce a multimodal latent prior and a mixture-of-experts circuit architecture, and show empirically that the latent-conditioned parameterization alleviates the barren plateau problem during optimization, a behavior for which we provide rigorous partial guarantees. Numerical experiments validate the framework on a synthetic multi-cluster ensemble of mixed quantum states and on a QM9-derived ensemble of 3-D molecular structures. In these tasks, LPQC outperforms recent quantum generative baselines and matches the generation quality of a classical neural-network baseline, while requiring an output dimension that grows only linearly with the number of qubits rather than exponentially. By leveraging classical expressivity in the latent space, LPQCs offer a tractable route to quantum generative modeling.
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All authors Quoc Hoan Tran, Koki Chinzei, Yasuhiro Endo, Hirotaka Oshima

Machine Learning

History-aware adaptive reduced-order models via incremental singular value decomposition

Reduced-order models (ROMs) can accelerate high-dimensional dynamical simulations, but their accuracy often deteriorates when online dynamics leave the regime represented by offline training data. We develop a projection-based adaptive ROM framework based on incremental singular value decomposition (iSVD), in which occasional full-order operator evaluations provide correction snapshots for online basis updates. The intrusive ROMs considered here are fully parameterized by the basis, so each update naturally propagates to reduced operators and hyper-reduction machinery. Through its evolving singular structure, iSVD retains an encoded history of the observed dynamics and is history-aware in this sense. We study the method on three nonlinear problems of increasing complexity: the one-dimensional viscous Burgers equation, the Sod shock tube, and a stiff one-dimensional ten-species rotating detonation engine (RDE). The Burgers problem is used to analyze the method and compare iSVD with alternative basis adaptation rules, showing that history-aware updates outperform instantaneous updates and that iSVD gives the strongest overall performance. The Sod and RDE cases demonstrate that these advantages persist in more challenging compressible-flow settings. For the RDE problem, the iSVD adaptive ROM improves upon the current state-of-the-art Direct adaptive ROM baseline in both predictive accuracy and computational efficiency. A cost analysis shows that the dominant online cost comes from interacting with the full-order model to obtain correction snapshots, while the iSVD update itself is negligible. These results identify iSVD as an effective mechanism for online learning of reduced subspaces and suggest a path toward ROMs that remain predictive over horizons several orders of magnitude longer than their initial training window.
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All authors Amirpasha Hedayat, Ali Mohaghegh, Laura Balzano, Cheng Huang, Karthik Duraisamy

Machine Learning

Optimal ridge regularization revisited

We consider $L^2$-regularized linear (ridge) regression over a finite data sample $X$ with bounded covariance and linear prediction targets $y$ with additive isotropic noise of finite variance. We present an iterative procedure to compute the optimal regularization strength numerically from the generative parameters in the fixed-$X$ setting and prove its convergence at limited noise levels. Our experimental evaluation over synthetic data shows that the proposed procedure combined with sample-based parameter estimates attains near-optimal random-$X$ generalization across a wide range of sample sizes, aspect ratios, and noise levels, at an added computational cost equivalent to one preliminary ridge regression in the underparameterized regime and two in the overparameterized case.
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Machine Learning

Optimal Data Acquisition for Reinforcement Learning: A Large Deviations Perspective

Data acquisition efficiency is a central challenge in deploying reinforcement learning in business and healthcare operations, where interactions are costly, slow, and often involve humans in the loop. This paper develops a unified large deviations framework for data acquisition in infinite-horizon reinforcement learning. We introduce the exponential decay rate of the policy-selection error probability as a principled efficiency metric and derive a variational characterization of this rate via large deviations theory for Markov chains, yielding a nested optimization problem. Based on this characterization, we formalize two complementary notions of optimality in terms of the optimal solution of the nested problem. Because the resulting program is implicit and generally intractable, we propose a tractable convex relaxation with explicit constraints. We then develop a lazy one-step projected subgradient method to solve the relaxed problem and use its iterates to construct an adaptive data acquisition policy. We prove that the resulting reinforcement learning algorithm is near-robustly optimal under our optimality criterion, up to a constant factor. Finally, we extend the framework to linear function approximation to improve scalability, and numerical experiments support the effectiveness of the proposed approach.
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Machine Learning

Activation Steering for Synthetic Data Generation: The Role of Diversity in Downstream Safety Detection

Safety detection models require examples of HHH (Helpful, Harmless, Honest)-violating outputs for robust generalization, however such examples are scarce. Activation Steering (AS) has emerged as a data-efficient method for generating target-concept-aligned responses. We investigate whether AS can generate high-quality training datasets for downstream classifiers, a question that remains untested. We present a two-fold study with intrinsic and extrinsic evaluation across $4$ concepts $\times\,2$ models $\times\,4$ steering methods. Intrinsically, beyond the field-standard rubric of steering success (concept alignment) and coherence, we introduce sample- and set-level diversity as a quality axis previously absent from the literature, and find that increasing steering strength reduces response diversity. Extrinsically, we replace HHH-violating examples in the available training data with steered generations and fine-tune detection classifiers. AS-generated data results in a better classifier than the prompting-generated data on $3$ of $4$ concepts. However, only $41$ of $136$ AS configurations outperform prompting, indicating that downstream utility lies in a narrow regime that jointly satisfies success, coherence, and diversity. The harmonic mean of these three axes correlates with downstream AUROC more consistently across concepts than success and coherence alone, providing a practical heuristic target for practitioners tuning AS hyperparameters. Together, our results highlight the potential of AS in synthetic data generation for improving safety detection and identify diversity as a critical, previously overlooked axis for tuning AS.
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All authors Vijeta Deshpande, Tootiya Giyahchi, Veena Padmanabhan, Leman Akoglu, Anna Rumshisky

Machine Learning

Applications of temporal graph learning for predicting the dynamics of biological systems

Biological foundation models have shown strong performance in single-cell representation learning by applying transformer architectures directly to gene-expression matrices. However, these approaches predominantly operate in static settings and do not explicitly model the temporal evolution of developmental programs in the cell. Modeling such dynamics is important for understanding how cellular states progressively emerge, differentiate, and reorganize during development or disease progression. In this work-in-progress paper, we investigate an alternative temporal graph-based perspective in which cellular states are represented through pseudotime-resolved gene regulatory networks and modeled as evolving graph structures over persistent gene identities. Starting from single-cell transcriptomic data, we infer pseudotime trajectories, discretize cells into developmental snapshots, reconstruct one gene regulatory network per snapshot, and apply temporal graph neural networks to forecast biological states. We evaluate this framework on two publicly available mouse developmental datasets, erythroid gastrulation and pancreatic endocrinogenesis, considering three complementary tasks: gene-expression forecasting, link prediction, and out-degree centrality prediction. Our results show that graph-based models outperform well-known foundation-model such as scGPT and scFoundation, suggesting that explicitly modeling evolving regulatory structure provides useful information beyond static pretrained representations. For link prediction and centrality forecasting, temporal graph learning captures non-trivial regulatory dynamics and enables the identification of temporally important gene hubs. Overall, our findings support temporal graph learning as a promising direction for modeling dynamic biological systems and as a complementary paradigm to current foundation model approaches in single-cell biology.
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Machine Learning

Interpretability-Guided Layer Selection over Subspace Projection: SAEs as Stethoscopes, Not Scalpels, for Raw Task Vector Model Editing

LLMs increasingly require surgical model editing to enhance domain-specific capabilities without incurring the computational cost or catastrophic forgetting associated with full fine-tuning. Sparse Autoencoders (SAEs) have emerged as a promising tool in this setting, in principle allowing for feature-level identification of where to intervene. In this work, we rigorously evaluate an SAE-guided editing pipeline for mathematical reasoning on Gemma-3-4B-IT and uncover a fundamental failure mode: the intuitively appealing approach of projecting task vectors onto SAE feature subspaces acts as an information bottleneck that discards approximately 97% of the modification energy, yielding no statistically significant improvements across seven math subjects. We show that this failure stems from a geometric misalignment between activation-space SAE directions and weight-space task vectors. We then propose a shift in perspective: SAE as a Stethoscope, Not a Scalpel, where SAEs are used for layer-level diagnosis rather than intervention-level filtering. By injecting unfiltered raw task vectors only into layers identified by an SAE-derived specificity score, we improve Number Theory accuracy from 29.6% to 39.4% (z=+3.41, p=0.0007) on the Minerva Math benchmark; 5 of 7 math subjects significantly improved and none significantly degraded. Our method is fully deterministic, requires no additional inference cost, and provides a principled framework for interpretability-guided model editing.
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All authors Li Lei, Madalina Ciobanu, Qingqing Mao, Ritankar Das

Machine Learning

Augmenting Attention with Exponentially Decaying Memory Improves Query-Aware KV Sparsity

Efficient inference is critical for long-context language models, where attention computation and KV-cache access dominate the cost. Recent work RAT+, introduces a recurrence-augmented attention backbone that enables flexible dilated attention at inference time. In this paper, we investigate whether this exponentially decaying memory can also improve existing query-aware sparse inference methods. Using representative methods including Quest, MoBA, and SnapKV, we show that RAT+ consistently improves accuracy over standard attention across sparse budgets on eight needle-in-a-haystack tasks. We validate these gains both on the released checkpoints from the RAT+ paper and on OLMo2-7B, which we continue pretraining with the added memory module for 10B tokens. Finally, we propose two hypotheses explaining why this memory module benefits query-aware sparse inference and design targeted experiments to support them.
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Machine Learning

Single-Rollout Hidden-State Dynamics for Training-Free RLVR Data Selection

Reinforcement learning with verifiable rewards (RLVR) can yield large reasoning gains from very few training instances, yet its strong sensitivity to which instances are used makes data selection a central bottleneck. Most existing selection pipelines rely on training-time optimization signals and/or require access to verifiable rewards or ground-truth answers over large candidate pools, which is costly and often infeasible in specialized domains. We study RLVR data selection in a setting where selection must be performed before any RL training and without labels or reward evaluation on the full pool. We propose SHIFT, a one-shot, training-free selector based solely on inference-time hidden-state dynamics. For each candidate instance, SHIFT runs a single deterministic reasoning rollout and computes a reasoning-induced representation shift (RIRS) as the start-to-end hidden-state delta. SHIFT uses the RIRS magnitude as a lightweight proxy for instance utility and enforces coverage via a quality-weighted farthest-first CoreSet procedure in an RIRS-augmented feature space, producing compact subsets that scale to large unlabeled pools. Across mathematical reasoning and medical QA benchmarks under ultra-low budgets, SHIFT consistently outperforms training-free diversity and difficulty/uncertainty baselines, improving both in-domain accuracy and transfer to harder evaluation settings. Ablations show that RIRS-based coverage and quality-weighting contribute complementary gains, and analyses indicate that RIRS is not explained by simple input/output length statistics. Code is available at github.com/JianghaoWu/SHIFT.
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All authors Jianghao Wu, Jianfei Cai, Weiqiang Wang, Jin Ye, Daniel F. Schmidt, Yasmeen George

Machine Learning

When Interpretability Is Unequally Distributed: Fairness in Hybrid Interpretable Models

Hybrid interpretable models combine a transparent component with a black-box model by assigning some examples to the former and deferring the rest to the latter. While this design enables flexible tradeoffs between accuracy and interpretability, it also raises a distinct procedural fairness concern: some demographic groups may systematically receive interpretable decisions, while others are disproportionately routed to a black box. We formalize this issue as Interpretability Coverage Disparity (ICD), a demographic-parity-style measure applied to the routing decision of hybrid interpretable models. Using tools from predictive multiplicity, we study ICD across four hybrid interpretable learning methods, three standard fairness benchmark datasets, and multiple sensitive attributes. Our experiments reveal substantial ICD in intermediate transparency regimes, where both the interpretable and black-box components are actively used. We further show that simple coverage-disparity constraints can significantly reduce ICD in exact hybrid learning methods, with marginal impact on accuracy and sparsity. In several settings, ICD mitigation also improves standard algorithmic fairness metrics. These results show that hybrid interpretable models should be audited not only for predictive fairness, but also for how they allocate interpretability across individuals and groups.
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All authors Ziba Jabbar Zare, Ulrich Aïvodji, Julien Ferry, Thibaut Vidal

Machine Learning

Random Process Flow Matching: Generative Implicit Representations of Multivariate Random Fields

Generative modeling provides a powerful framework for learning data distributions. These models initially relied on probabilistic methods such as Gaussian Processes (GP) for uncertainty-aware predictions and shifted towards larger trainable models to learn more complex distributions. In this work, we introduce Random Process (RP) Flow, a Flow Matching-based framework that represents the vector field as a neural implicit function. Unlike modern generative methods, our setting involves a single observed field, from which only sparse measurements are available. RP Flow uses Random Fourier Features to learn an implicit signal representation that can be queried at any arbitrary location from a limited set of observations, while encoding uncertainty through ensemble sampling. We propose constructing a Bayesian posterior by GP regression in the source space to generate high-quality samples. Our empirical results demonstrate that this framework generates realistic samples along with calibrated uncertainty estimates, even under challenging conditions such as high frequency, high sparsity, or high dimensionality. These findings position RP Flow as a milestone towards generative models for reconstruction tasks where data is scarce and uncertainty must remain traceable.
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All authors Julien Lalanne, David Picard, Lionel Boillot, Lina-María Guayacán-Carrillo, Leon Barens, Jean-Michel Pereira

Machine Learning · Cross-listed from math.OC

Stability of Low-Rank Implicit Regularization in Perturbed Deep Matrix Factorization

This paper studies the stability of low-rank implicit regularization in deep matrix factorization, a tractable model for understanding how gradient-based training can favor low-complexity structure. We first revisit the noiseless setting and derive sufficient spectral conditions under which gradient descent exhibits a nonempty low-rank interval. These conditions clarify how the target spectrum, initialization, and step size jointly determine when a low-rank phase is observable along the optimization trajectory. We then analyze the perturbed problem, where the target matrix is subject to an additive perturbation. By studying the perturbed gradient descent dynamics at the eigenvalue level, we prove convergence guarantees and quantify how the perturbation size affects iteration complexity and eigenvalue recovery. Finally, we establish stability of the low-rank phase under perturbation: the effective rank of the iterates remains close to that of the rank-L approximation of the noiseless target over a perturbed low-rank interval, with explicit dependence on the perturbation size. Numerical illustrations support the theoretical predictions and illustrate the role of spectral structure in determining when this stability is observed.
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Machine Learning

Learning High-Dimensional Parity Functions with Product Networks using Gradient Descent

Parity functions are fundamental Boolean operations with critical applications across machine learning, cryptography, and error correction. Yet, learning high-dimensional parity functions poses significant challenges: in a general setting, standard neural network architectures typically require exponential sample complexity, making gradient-based optimization intractable for large number of inputs $N$. We demonstrate that compact product-based neural architectures combined with stochastic data sparsity (Bernoulli inputs with $p_e \leq 1/N$) and appropriate hyperparameter choice enable efficient parity learning, with theoretical guarantees of convergence. Experiments validate our theory across dimensions up to $N = 100{,}000$, with empirical evidence showing optimal hyperparameter choices for $p_e$ and learning rate $\alpha$, as well as polynomial complexity scaling laws. This work establishes fundamental connections between architectural inductive bias and data sparsity, opening new possibilities for neural arithmetic, structured reasoning, binary neural networks, and machine learning applied to automated protocol discovery.
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All authors Guillaume Larue, Louis-Adrien Dufrène, Quentin Lampin, Hadi Ghauch, Ghaya Rekaya

Machine Learning

Online Irregular Multivariate Time Series Forecasting via Uncertainty-Driven Dual-Expert Calibration

Irregular multivariate time series forecasting is critical in many real-world applications, where time series are irregularly sampled and exhibit dynamically evolving missingness patterns. Although existing methods perform well in offline settings, they often suffer from significant performance degradation when deployed online due to dynamic shifts in data distribution. Maintaining forecasting capability in such dynamic scenarios typically necessitates online adaptation techniques. Since irregular sampling fundamentally undermines temporal continuity and periodicity, we cannot leverage these widely studied characteristics from regular MTS for online learning. To this end, we study the problem of online IMTS forecasting and propose Under-Cali, an uncertainty-driven dual-expert calibration framework consisting of three core components: an uncertainty estimator, a dual-expert calibration module, and an adaptive routing module. We design an uncertainty estimator that serves as the core control signal to jointly manage inference and adaptation processes. In our framework, the uncertainty estimator first assesses uncertainty for each incoming batch. The adaptive routing module then directs samples with high uncertainty to the unreliable expert for calibration, while low uncertainty samples remain with the reliable expert. Subsequently, the system updates the reliable expert and the uncertainty estimator using well-calibrated reliable samples, and updates the unreliable expert with challenging samples, enabling stable and efficient online learning. Under-Cali keeps the source forecasting model frozen and performs adaptation only through a lightweight, model-agnostic calibration module, enabling efficient adaptation. Extensive experiments on IMTS benchmarks demonstrate consistent improvements with low computational cost. Our code is available at https://github.com/HaonanWen/Under-Cali.
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Machine Learning

Transformers Provably Learn to Internalize Chain-of-Thought

Chain-of-Thought (CoT) prompting substantially improves the sample efficiency of transformers, reducing the complexity of tasks like parity learning from exponential to polynomial in the input length. However, generating explicit reasoning steps at inference is computationally expensive. Implicit Chain-of-Thought (ICoT) has emerged as a promising empirical remedy that trains models to internalize intermediate steps within their hidden states, but its theoretical foundations remain poorly understood. We give the first theoretical analysis of ICoT, proving that an $L$-layer transformer trained under our proposed Log-ICoT curriculum learns $k$-parity with $\mathsf{poly}(n)$ samples and $L = \log_2 k$ training stages. This matches the sample efficiency of explicit CoT while eliminating its inference overhead, and extends prior one-layer parity guarantees to multi-layer architectures. Compared to standard ICoT, which removes thinking tokens one at a time, Log-ICoT removes them in geometric chunks, reducing the number of stages from linear in $k$ to logarithmic. Experiments on multi-layer transformers confirm the theory and visualize how reasoning is progressively absorbed into deeper layers.
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All authors Yixiao Huang, Hanlin Zhu, Zixuan Wang, Jiantao Jiao, Stuart Russell, Somayeh Sojoudi, Song Mei

Machine Learning · Cross-listed from cs.CR

Position: Retire the "Positive Backdoor" Label – Secret Alignment Requires Strict and Systematic Evaluation

This position paper argues that the AI/ML community should stop overclaiming and retire the label "positive backdoor," and instead treat trigger-activated hidden behaviors as Secret Alignment. Crucially, protective claims based on Secret Alignment should be presumed not secure by default unless supported by rigorous, standardized evaluation. The Private AI era, enabled by open-weight LLMs and accessible training/inference stacks, turns language models into privately owned digital assets, creating security concerns around unauthorized access, model theft, and behavioral misuse. Recently, a line of work framed as "positive backdoors" has been proposed to address these challenges. To ground our position in evidence, we unify these proposals as covert trigger-behavior associations for access gating, ownership attribution, and safety enforcement, and evaluate three representative applications across six core properties: effectiveness, harmlessness, persistence, efficiency, robustness, and reliability. Our results reveal substantial brittleness - especially in the confidentiality, integrity, and availability (CIA) - of trigger-behavior mappings often underrepresented by existing claims. We further relate these outcomes to behavior density and decision complexity, offering a behavioral lens for understanding deployment-time risks and motivating community-wide evaluation that makes Secret Alignment claims provable.
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Machine Learning · Cross-listed from astro-ph.CO

Dark Quest II: A Wide-Coverage Neural Network Emulator of the Nonlinear Matter Power Spectrum Across Extended Cosmologies

DarkEmulator2 is a neural network emulator of the nonlinear matter power spectrum in a nine-dimensional $w_0 w_a \nu o \mathrm{CDM}$ parameter space, developed as the emulator component of the Dark Quest II (DQ2) program. It is trained on simulations generated with the Ginkaku code, whose numerical implementation, accuracy tests, and post-processing pipeline are described in the companion paper. The design follows a unified strategy: in addition to the cosmological parameter vector, we supplement the neural network's inputs with three families of physically motivated auxiliary quantities – the linear matter power spectrum, descriptors of the simulation resolution, and a low-dimensional summary of the initial Gaussian random field – that are expected to improve generalization across the parameter space. Training a single network jointly across three simulation resolution tiers allows the emulator to exploit a small number of high-resolution simulations while retaining broad coverage from lower-resolution simulations. For a $L_{\mathrm{box}}=1\,\hiGpc$ box with $N=3000^{3}$ particles, the emulator reproduces the simulated matter power spectrum to subpercent accuracy up to the particle Nyquist scale, $k_{\mathrm{Ny}}\simeq 10\,\hMpci$. The emulator remains accurate over the calibrated wavenumber range, while its highest-$k$ predictions depend on the simulation resolution and shot noise. We validate the emulator on independent test suites and, through a cross-comparison with several public emulators and widely used fitting formulas, characterize the inter-model consistency and the parameter-dependent trends in their residuals.
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Machine Learning

PLS in the Mirror of Self-Attention

This note provides an interesting observation on casting partial least square (PLS) as a linearized self-attention so that PLS may be studied within the neural network paradigm. On the other hand, the dimensionality reduction and selection of predictors in PLS may indicate that self-attention includes certain degree of dimensionality normalization toward improved learning.
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Machine Learning

Thinned Mean Field Langevin Dynamics

Several important learning tasks can be formulated as minimizing an entropy-regularized objective over an appropriate space of probability distributions. Mean-field Langevin dynamics (MFLD) facilitate computation in this general context, casting the minimizer as the invariant distribution of a McKean–Vlasov process, which can be numerically discretized using $N$ particles and thus simulated. However, simulating this interacting particle system has computational complexity of order $N^2$. Motivated by recent research into kernel thinning, we propose KT-MFLD, in which each particle interacts only with a thinned particle coreset of size $\mathcal{O}(N^{\frac{1}{2}})$. KT-MFLD thus reduces the computational complexity to order $N^{\frac{3}{2}}$ while, under mild regularity conditions, achieving the same convergence guarantees (up to logarithmic factors) as MFLD. Our theoretical analysis is empirically confirmed on tasks including the training of student-teacher neural networks, quantization with maximum mean discrepancy, and computation of predictively-oriented posteriors in a post-Bayesian framework.
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All authors Zonghao Chen, Heishiro Kanagawa, François-Xavier Briol, Chris J. Oates, Lester Mackey

Machine Learning

Outer-Momentum Restarting in High-Dimensional Two-Phase Optimization

Communication-efficient distributed optimizers such as DiLoCo reduce synchronization costs by letting workers perform many local updates before aggregating their progress with an outer momentum optimizer. Recent theory suggests that the outer optimizer acts on an effective spectrum induced by the inner optimization loop, and that the choice of outer momentum controls how progress from local updates is accumulated across communication rounds. We study periodic restarting of the outer momentum as a simple complementary mechanism for controlling this outer memory. In a linearized squared-loss model where prediction-space residuals evolve under the empirical NTK, we derive a mode-wise restart contraction showing that resets exploit phase cancellation by discarding stale momentum while preserving inner-loop progress. Toy experiments verify the predicted contraction behavior, and language-model pretraining experiments show that periodic restarts widen the stable range of outer learning rates and momentum values across communication periods.
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All authors Kristi Topollai, Allan Ma, Tolga Dimlioglu, Sui Jiet Tay, Anna Choromanska

Machine Learning · Cross-listed from cs.RO

SARAD: LLM-Based Safety-Aware Hybrid Reinforcement Learning with Collision Prediction for Autonomous Driving

Ensuring both safety and efficiency in decision-making for autonomous driving systems remains a fundamental challenge. Traditional Deep Reinforcement Learning (DRL) suffers from unsafe random exploration and slow convergence, while Large Language Models (LLMs) demonstrate inherent latency in real-time inference operations. To address these limitations, this paper proposes SARAD, a novel safety-aware hybrid framework that synergizes LLMs and DRL for autonomous driving. SARAD substitutes the random exploration of DRL with Retrieval-Augmented Generation (RAG)-enhanced, LLM-guided decisions sourced from a dynamic expert knowledge repository. An attention discriminator is proposed to integrate the prior knowledge of LLMs into DRL policy optimization. A collision predictor module, fine-tuned with historical collision data, is further designed to improve vehicle safety. Extensive experiments show that SARAD achieves significant performance improvements in the Highway-Env simulator, validating the effectiveness of the proposed model in autonomous driving.
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All authors Kangyu Wu, Peng Cui, Guoxi Chen, Ya Zhang

Machine Learning

A Generalized Tikhonov Layer for Interpretable-by-design Graph Neural Networks

We propose the Tikhonov layer, a graph neural network layer that is interpretable by design: once trained, its learned parameters directly reveal which node features and which aspects of the graph topology were leveraged for prediction. In practice, the layer's propagation matrix takes the closed-form $R = (p(L)+Q)^{-1} Q$, where $L$ is the normalized graph Laplacian, $Q = diag(q_1,...,q_n)$ a learnable diagonal matrix of positive node-importance scores, and $p(\cdot)$ a learnable polynomial. For any input feature $x$, the layer output $Rx$ is the exact minimizer of a generalized graph Tikhonov problem that trades off node-level data fidelity against a topology-driven regularization penalty. The learned pair $\{\{q_i\},p\}$ constitutes a built-in explanation: large $q_i$ indicates that node $i$'s own features drive the prediction, while small $q_i$ signals reliance on the local graph topology; the shape of $p$ reveals whether homophily, heterophily, or a band-pass response is exploited. Expressivity is preserved by routing complexity through a dedicated, arbitrarily deep Q-network that produces the importance scores, while the Tikhonov layer itself remains transparent. We prove that distinct node-importance matrices yield distinct propagation operators, structurally coupling the explanation to the computation. Additionally, the Tikhonov layer provides, in a single layer, a global receptive field, mitigating both oversmoothing and oversquashing. Experiments on standard graph classification benchmarks confirm that the model matches (and sometimes outperforms) opaque baselines while producing interpretable and faithful explanations.
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Machine Learning · Cross-listed from cs.AI

Continual Model Routing in Evolving Model Hubs

AI model hubs provide access to a rapidly growing collection of powerful pre-trained models, enabling off-the-shelf mixture-of-experts systems with different routing strategies. However, this rapid growth poses two fundamental challenges: scaling model selection across thousands of experts and continually updating routing mechanisms as new models and tasks are introduced. In this paper, we formalise this setting as Continual Model Routing (CMR) and propose CMRBench, a new large-scale benchmark simulating realistic hub expansion and including over 2,000 candidate models. Finally, we introduce CARvE, a contrastive embedding approach for efficient continual model routing via checkpoint-based anchoring and structured replay. Extensive empirical results and ablations show that CARvE significantly outperforms zero-shot retrieval, fine-tuning, and adapter-merging baselines in model, family, and domain-level accuracy.
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All authors Jack Bell, Giacomo Carfì, Gerlando Gramaglia, Vincenzo Lomonaco

Machine Learning

Efficient Pre-Training of LLMs through Truncated SVD Representations

LLM pretraining is extremely costly; therefore, parameter-efficient LLM architectures have recently emerged as a compelling research direction. One such promising approach is to represent the parameters as orthonormal low-rank weight matrices. However, maintaining orthonormality during training is computationally expensive, making it impractical. This paper presents the TSVD (Truncated Singular Value Decomposition) framework which efficiently maintains orthonormality through QR decomposition and caching. Furthermore, a spectral energy heuristic is introduced to select the rank of the resulting low-rank weight matrices. Empirical evaluations across model sizes show that TSVD matches or outperforms full-parameter baselines at a fraction of the compute cost. TSVD thus provides a scalable, computationally efficient foundation for LLM pretraining.
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All authors Kaivan Kamali, Kajetan Schweighofer, Hormoz Shahrzad, Olivier Francon, Babak Hodjat, Risto Miikkulainen

Machine Learning

Semantic Optimal Transport for Sparse Autoencoder Feature Matching and Circuit Compression

Sparse autoencoders (SAEs) have become a central tool for interpreting language models. However, two key SAE analyses that remain difficult to scale are (1) matching semantically similar features across multi-layers and (2) compressing large feature circuits into interpretable supernodes. Although these have been treated as separate problems, we show that both are instances of a more fundamental challenge, which we frame as the estimation of semantic distances between SAE features that lie on different activation manifolds. We introduce a distributional framework for this problem, in which each feature is represented not by a single decoder vector like in the literature, but by an activation-weighted distribution over the hidden states that express it. By projecting these distributions into a shared reference space and comparing them with Wasserstein distance, our method provides a unified semantic metric for cross-layer feature comparison. We prove that our representation is invariant to activation rescaling, stable under perturbations, and recovers true matches under finite-sample margin conditions. Empirically, our method outperforms decoder-vector and LLM-based baselines and captures subtle functional distinctions between related features. Notably, our method compresses large feature circuits into interpretable supernodes automatically.
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Machine Learning · Cross-listed from cs.AI

Tree of Thoughts as a Classical Heuristic Search Problem: Formal Foundations and Design Patterns

Large Language Models (LLMs) have demonstrated remarkable reasoning capabilities, yet their standard generation process – auto-regressive token prediction – is inherently myopic and prone to cascading errors. To address this, the Tree-of-Thoughts (ToT) framework creates a search space over intermediate reasoning steps, allowing search models to explore, look ahead, and backtrack. However, current ToT research remains fragmented across Natural Language Processing and Automated Planning communities, often using inconsistent terminology and ad-hoc implementations. Consequently, we synthesize the ToT landscape through a unified taxonomy based on classical heuristic search terminology. We map LLM-based reasoning to classical search components: state representation (granularity of thoughts), successor generation (prompting operators), and heuristic evaluation (self-assessment of progress). We analyze existing work within the context of our taxonomy and identify emerging design patterns: systematic search (Best-First Search) for shallow, deterministic tasks and lookahead-heavy strategies (DFS, MCTS) for deep multi-step reasoning. We conclude by identifying open algorithmic challenges at the intersection of heuristic search and LLM reasoning, and call on the heuristic search community to engage with this emerging domain.
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