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On the Optimizer Dependence of Neural Scaling Laws

arXiv.org Machine Learning

The scaling exponent $ฮฑ$ in neural scaling laws $L(N) \propto N^{-ฮฑ}$ is commonly treated as a fixed constant set by architecture and data. We present evidence that $ฮฑ$ depends systematically on the optimizer. In controlled random-feature regression experiments -- the canonical theoretical framework for neural scaling -- we measure $ฮฑ$ across five optimizer variants and six spectral conditions. Preconditioned optimizers consistently yield steeper scaling (larger $ฮฑ$), with the $ฮฑ$-shift increasing across most of the tested spectral range, peaking near $s = 1.5$, and remaining large at $s = 2.0$. At $s \approx 1.0$ (characteristic of natural language), the full natural gradient achieves $ฮฑ\approx 0.31$ versus $ฮฑ\approx 0.12$ for gradient descent -- a $2.6\times$ larger fitted exponent that, within the random-feature model, compounds with each model-size doubling. Whether and how this exponent shift transfers to large-scale LLM training -- where recent evidence suggests the advantage may attenuate with scale -- remains an important open question. Our results imply that scaling-law forecasts should account for optimizer choice, and we provide a spectral diagnostic predicting when advanced optimizers will pay off.


Constrained Bayesian Experimental Design via Online Planning

arXiv.org Machine Learning

Bayesian experimental design (BED) is a principled framework for data-efficient design of sequential experiments. However, existing BED methods are unable to adapt to dynamic constraints inherent in real-world tasks due to budget limitations, varying costs, or physical constraints that restrict how designs evolve over time. In this paper, we introduce a novel approach to BED that enables constrained optimization of experimental designs by combining offline pre-training of an amortized policy and a posterior network with online multi-step lookahead planning using scenario trees. We empirically demonstrate that our method yields substantially more informative design sequences than existing methods across a range of constrained BED tasks, while incurring only a modest additional computational overhead.


Gaussian Process-based learning with new MCMC-based implementation of Wishart prior on correlation matrix

arXiv.org Machine Learning

Gaussian Process (GP) models are widely used as probabilistic models for nonlinear functions because they combine flexible function modelling with uncertainty quantification (Rasmussen and Williams, 2006; Williams, 1998; MacKay, 1992; Neal, 1995). Their predictive performance depends heavily on how kernel hyperparameters are learnt (Sundararajan and Keerthi, 2001). This becomes especially important in higher-dimensional multivariate settings, where many input-specific hyperparameters may be present and where only some inputs may contribute meaningful predictive structure (MacKay, 1992; Neal, 1995; Rasmussen and Williams, 2006; Linkletter et al., 2006; Paananen et al., 2019). In standard Bayesian formulations of GP learning, prior specification is usually imposed directly on kernel hyperparameters such as lengthscales, amplitude parameters, and noise terms (Rasmussen and Williams, 2006; Williams, 1998). This is natural from a modelling point of view, but it does not always give useful control over the covariance structure that those hyperparameters induce over the observed design points (Barnard et al., 2000; Gelman, 2006; Daniels and Kass, 1999; Huang and Wand, 2013). However, it is this induced covariance matrix that directly governs likelihood evaluation, numerical stability, and predictive behaviour (Rasmussen and Williams, 2006; Stein, 1999). 1


MEDAL: Manifold Embedding Distillation via Autoencoder Learning

arXiv.org Machine Learning

Low-dimensional embeddings are widely used as visual summaries of high-dimensional data and to enable downstream scientific discoveries. Yet, popular nonlinear dimension reduction methods, such as t-SNE and UMAP, are often selected based on visual appeal alone and without rigorous quantitative validation. A major reason is that manifold embeddings typically do not provide an out-of-sample map nor an inverse back to the original feature space; this makes held-out validation, the gold standard in supervised learning, all but impossible. To address these challenges, we develop a novel framework, MEDAL (Manifold Embedding Distillation via Autoencoder Learning), which distills a fitted manifold embedding into a reusable encoder--decoder model. MEDAL trains a constrained autoencoder whose bottleneck exactly matches any teacher embedding while the decoder reconstructs the original input; this yields an explicit map for new samples, an approximate inverse, and a pointwise reconstruction-based measure of distortion in the manifold space. This converts static manifold embeddings into models that can be evaluated on held-out data, enabling quantitative validation including comparing different dimension reduction methods as well as hyperparameter tuning. Across multiple benchmark and scientific case studies, we show that MEDAL enables held-out validation to determine optimal manifold embeddings and hyperparameters, reveals biologically coherent regions that are difficult to preserve in two dimensional embeddings, and detects distribution shift when new samples are mapped into a fixed reference manifold. MEDAL provides a general validation wrapper to any existing dimension reduction technique that will improve the rigor and


Mode-Shape Expansion Using Physics-Constrained Gaussian Process Regression

arXiv.org Machine Learning

This paper addresses the challenge of reconstructing full-field structural mode shapes from sparse sensor data. While Gaussian Process Regression (GPR) offers a robust non-parametric framework for spatial interpolation and uncertainty quantification, standard formulations often yield physically inconsistent mode-shape reconstructions under sparse sensing conditions. A Physics-Constrained Single-Output Gaussian Process (CONS-SOGP) framework is derived that utilizes independent modal kernels while coupling the optimization via a mass-orthogonality penalty. The paper presents derivations for the marginal likelihood, hyperparameter gradients, and penalty coupling. Numerical verification on a multi-degree-of-freedom structure demonstrates that the proposed method overcomes existing limitations in GP-based prediction, providing more accurate and reliable expanded mode shapes.


SDPM: Survival Diffusion Probabilistic Model for Continuous-Time Survival Analysis

arXiv.org Machine Learning

Survival analysis aims to estimate a time-to-event distribution from data with censored observations. Many existing methods either impose structural assumptions on the hazard function or discretize the time axis, which may limit flexibility and introduce approximation errors. We propose the Survival Diffusion Probabilistic Model (SDPM), a generative approach to continuous-time survival analysis. SDPM models the conditional distribution of the survival outcome, represented by the pair of observed time and censoring indicator, $\mathbb{P}(T,ฮด\mid \mathbf{x})$, using a denoising diffusion model. Under the assumption of conditionally independent censoring, conditional samples generated by the model can be transformed into survival function estimates using the Kaplan-Meier estimator. This formulation avoids parametric assumptions on the event-time distribution and does not require a discretization of the output time space. The model operates in a transformed target space, using standardized log-times and a continuous Gaussian-mixture representation of the censoring indicator. We evaluate SDPM on ten real survival datasets and compare it with five strong baselines, including tree-based, boosting-based, and neural survival models. Results show that SDPM achieves competitive predictive performance across C-index, integrated time-dependent AUC, and integrated Brier score. A study on synthetic Cox-Weibull data demonstrates that SDPM can recover the shape of an underlying continuous survival distribution more accurately than a strong nonparametric baseline when sufficiently many samples are generated. An ablation study confirms the importance of the proposed target-space transformations, which improve event-rate calibration, reduce invalid generated times, and provide consistent gains in predictive discrimination. Codes implementing the proposed model are publicly available.


Theoretical guidelines for annealed Langevin dynamics in compositional simulation-based inference

arXiv.org Machine Learning

Compositional score-based approaches to simulation-based inference (SBI) approximate the posterior over a shared parameter given $n$ independent observations by aggregating individually learned posterior scores: currently, there are two main propositions of such methods (Geffner et al. (2023), Linhart et al. (2026)). As the resulting composite score does not correspond to the score of any distribution along the forward diffusion path of the true multi-observation posterior, sampling from it via a reverse SDE leads to an irreducible bias. Annealed Langevin dynamics provides a principled alternative: it treats the composite score as the genuine score of a sequence of tractable bridging densities and samples from them in succession. When properly tuned, it could lead to a controllable bias. However, its hyperparameters, namely step sizes, the number of steps per level, and the number of annealing levels, have so far been chosen empirically. We derive Wasserstein bounds for annealed Langevin with approximate scores and translate them into explicit decision rules for these hyperparameters that guarantee a prescribed sampling accuracy, while highlighting different theoretical aspects of each composite score formulation. In the Gaussian setting, we obtain closed-form expressions for all relevant quantities and prove that the bridging densities of Linhart et al. (2026) consistently admit larger step sizes and require fewer total Langevin steps than those of Geffner et al. (2023). Furthermore, we show empirically that the tuning obtained in the Gaussian setting generalizes to more complex problems, thus providing a well-understood and theoretically grounded starting point for practitioners using compositional score-based approaches.


Posterior Contraction of Lรฉvy Adaptive B-spline Regression in Besov Spaces

arXiv.org Machine Learning

We investigate the asymptotic properties of the Lรฉvy Adaptive B-spline (LABS) regression model, a Bayesian nonparametric method that incorporates B-spline kernels into the Lรฉvy Adaptive Regression Kernel (LARK) model. LABS applies splines of varying degrees with independently defined knots, yielding a flexible model class capable of adapting to irregular and locally structured features of the true function. Within the nonparametric regression framework with univariate random design and Gaussian errors, we establish that the LABS posterior contracts around the true function in Besov classes at nearly minimax-optimal rates, up to a logarithmic factor, while adapting automatically to unknown smoothness. This study contributes to filling a gap in the literature, where theoretical results on posterior contraction of the LARK model in Besov spaces remain scarce. Simulation experiments on standard test functions in Besov spaces, including Blocks, Bumps, HeaviSine, and Doppler, complement the theoretical results and demonstrate the practical utility of LABS.


How Data Augmentation Shapes Neural Representations

arXiv.org Machine Learning

Data augmentation is widely recognized for improving generalization in deep networks, yet its impact on the geometry of learned representations remains poorly understood. In this work, we characterize how different data augmentation strategies reshape internal representations in neural networks. Using tools from shape analysis, we embed network hidden representations into a metric space where distance is invariant to scaling, translation, rotation and reflection. We show that increasing augmentation strength leads to well-behaved trajectories in this space, and that different augmentation types steer representations in distinct directions. Moreover, we investigate how neural representation shapes are distorted along data augmentation trajectories, and show that insights from neural geometry can predict which representations provide the most improvement when ensembling models. Our results reveal shared geometric patterns across architectures and seeds, and suggest that analyzing shape-space trajectories offers a principled tool for understanding and comparing data augmentation methods.


A Mutual Information Lower Bound for Multimodal Regression Active Learning

arXiv.org Machine Learning

Active learning for continuous regression has lacked an acquisition function that targets epistemic uncertainty when the predictive distribution is multimodal: variance misses modal disagreement, and information-theoretic targets like BALD are designed for discrete outputs. We introduce a Two-Index framework that makes this separation explicit: one stochastic index selects among competing model hypotheses (epistemic source), while a second governs within-hypothesis randomness (aleatoric source). An entropy decomposition within the framework identifies the mutual information between the output and the epistemic index as a principled acquisition objective, and we prove this quantity vanishes as the model is trained on growing datasets, confirming that it captures exactly the uncertainty data can resolve. Because this mutual information is intractable for continuous outputs, we derive the Mutual Information Lower Bound (MI-LB) acquisition function, a closed-form approximation for Mixture Density Network ensembles. On benchmarks featuring multimodal systems, MI-LB matches or beats every baseline evaluated and is the only method to do so consistently -- geometric and Fisher-based baselines compete only when the input space already encodes the multimodality, and collapse otherwise.