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Heat and Matérn Kernels on Matchings

arXiv.org Machine Learning

Applying kernel methods to matchings is challenging due to their discrete, non-Euclidean nature. In this paper, we develop a principled framework for constructing geometric kernels that respect the natural geometry of the space of matchings. To this end, we first provide a complete characterization of stationary kernels, i.e. kernels that respect the inherent symmetries of this space. Because the class of stationary kernels is too broad, we specifically focus on the heat and Matérn kernel families, adding an appropriate inductive bias of smoothness to stationarity. While these families successfully extend widely popular Euclidean kernels to matchings, evaluating them naively incurs a prohibitive super-exponential computational cost. To overcome this difficulty, we introduce and analyze a novel, sub-exponential algorithm leveraging zonal polynomials for efficient kernel evaluation. Finally, motivated by the known bijective correspondence between matchings and phylogenetic trees-a crucial data modality in biology-we explore whether our framework can be seamlessly transferred to the space of trees, establishing novel negative results and identifying a significant open problem.


Convergence of projected stochastic natural gradient variational inference for various step size and sample or batch size schedules

arXiv.org Machine Learning

Stochastic natural gradient variational inference (NGVI) is a popular and efficient algorithm for Bayesian inference. Despite empirical success, the convergence of this method is still not fully understood. In this work, we define and study a projected stochastic NGVI when variational distributions form an exponential family. Stochasticity arises when either gradients are intractable expectations or large sums. We prove new non-asymptotic convergence results for combinations of constant or decreasing step sizes and constant or increasing sample/batch sizes. When all hyperparameters are fixed, NGVI is shown to converge geometrically to a neighborhood of the optimum, while we establish convergence to the optimum with rates of the form $\mathcal{O}\left(\frac{1}{T^ρ} \right)$, possibly with $ρ\geq 1$, for all other combinations of step size and sample/batch size schedules. These rates apply when the target posterior distribution is close in some sense to the considered exponential family. Our theoretical results extend existing NGVI and stochastic optimization results and provide more flexibility to adjust, in a principled way, step sizes and sample/batch sizes in order to meet speed, resources, or accuracy constraints.


A Perturbation Approach to Unconstrained Linear Bandits

arXiv.org Machine Learning

We revisit the standard perturbation-based approach of Abernethy et al. (2008) in the context of unconstrained Bandit Linear Optimization (uBLO). We show the surprising result that in the unconstrained setting, this approach effectively reduces Bandit Linear Optimization (BLO) to a standard Online Linear Optimization (OLO) problem. Our framework improves on prior work in several ways. First, we derive expected-regret guarantees when our perturbation scheme is combined with comparator-adaptive OLO algorithms, leading to new insights about the impact of different adversarial models on the resulting comparator-adaptive rates. We also extend our analysis to dynamic regret, obtaining the optimal $\sqrt{P_T}$ path-length dependencies without prior knowledge of $P_T$. We then develop the first high-probability guarantees for both static and dynamic regret in uBLO. Finally, we discuss lower bounds on the static regret, and prove the folklore $Ω(\sqrt{dT})$ rate for adversarial linear bandits on the unit Euclidean ball, which is of independent interest.


Learning to Recorrupt: Noise Distribution Agnostic Self-Supervised Image Denoising

arXiv.org Machine Learning

Self-supervised image denoising methods have traditionally relied on either architectural constraints or specialized loss functions that require prior knowledge of the noise distribution to avoid the trivial identity mapping. Among these, approaches such as Noisier2Noise or Recorrupted2Recorrupted, create training pairs by adding synthetic noise to the noisy images. While effective, these recorruption-based approaches require precise knowledge of the noise distribution, which is often not available. We present Learning to Recorrupt (L2R), a noise distribution-agnostic denoising technique that eliminates the need for knowledge of the noise distribution. Our method introduces a learnable monotonic neural network that learns the recorruption process through a min-max saddle-point objective. The proposed method achieves state-of-the-art performance across unconventional and heavy-tailed noise distributions, such as log-gamma, Laplace, and spatially correlated noise, as well as signal-dependent noise models such as Poisson-Gaussian noise.


Benchmarking Tabular Foundation Models for Conditional Density Estimation in Regression

arXiv.org Machine Learning

Conditional density estimation (CDE) - recovering the full conditional distribution of a response given tabular covariates - is essential in settings with heteroscedasticity, multimodality, or asymmetric uncertainty. Recent tabular foundation models, such as TabPFN and TabICL, naturally produce predictive distributions, but their effectiveness as general-purpose CDE methods has not been systematically evaluated, unlike their performance for point prediction, which is well studied. We benchmark three tabular foundation model variants against a diverse set of parametric, tree-based, and neural CDE baselines on 39 real-world datasets, across training sizes from 50 to 20,000, using six metrics covering density accuracy, calibration, and computation time. Across all sample sizes, foundation models achieve the best CDE loss, log-likelihood, and CRPS on the large majority of datasets tested. Calibration is competitive at small sample sizes but, for some metrics and datasets, lags behind task-specific neural baselines at larger sample sizes, suggesting that post-hoc recalibration may be a valuable complement. In a photometric redshift case study using SDSS DR18, TabPFN exposed to 50,000 training galaxies outperforms all baselines trained on the full 500,000-galaxy dataset. Taken together, these results establish tabular foundation models as strong off-the-shelf conditional density estimators.


Chemistry may not be the 'killer app' for quantum computers after all

New Scientist

Chemistry may not be the'killer app' for quantum computers after all Quantum chemistry calculations that could advance drug development or agriculture have recently emerged as a promising "killer application" of quantum computers, but a new analysis suggests this is unlikely to be the case. Progress in building quantum computers has greatly accelerated in recent years, but it remains an open question what uses are most likely to justify the ongoing investment in this technology. One popular contender is solving problems in quantum chemistry, such as calculating the energy levels of molecules relevant for biomedicine or industry. This requires accounting for the behavior of many quantum particles - electrons in the molecule - simultaneously, so it seems like a good match for computers made from many quantum parts. Quantum computers have finally arrived, but will they ever be useful? However, Xavier Waintal at CEA Grenoble in France and his colleagues have now shown that two leading quantum computing algorithms for this task may actually have, at best, limited use.


Explore the human body in stunning, 3D detail with a new online tool

Popular Science

The free Human Organ Atlas gives users an up-close-and-personal look at 56 human organs. The Human Organ Atlas portal is open-access and includes the kidneys, brain, heart, and more. Breakthroughs, discoveries, and DIY tips sent six days a week. If watching is giving you a renewed interest in the human body in all of its gory glory, there's a new tool that will help satisfy your curiosity. An international team of scientists developed an open-access 3D portal where users can explore human organs in detail.


LoBoost: Fast Model-Native Local Conformal Prediction for Gradient-Boosted Trees

arXiv.org Machine Learning

Gradient-boosted decision trees are among the strongest off-the-shelf predictors for tabular regression, but point predictions alone do not quantify uncertainty. Conformal prediction provides distribution-free marginal coverage, yet split conformal uses a single global residual quantile and can be poorly adaptive under heteroscedasticity. Methods that improve adaptivity typically fit auxiliary nuisance models or introduce additional data splits/partitions to learn the conformal score, increasing cost and reducing data efficiency. We propose LoBoost, a model-native local conformal method that reuses the fitted ensemble's leaf structure to define multiscale calibration groups. Each input is encoded by its sequence of visited leaves; at resolution level k, we group points by matching prefixes of leaf indices across the first k trees and calibrate residual quantiles within each group. LoBoost requires no retraining, auxiliary models, or extra splitting beyond the standard train/calibration split. Experiments show competitive interval quality, improved test MSE on most datasets, and large calibration speedups.