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 Uncertainty


Neural-Inspired Posterior Approximation (NIPA)

arXiv.org Machine Learning

Humans learn efficiently from their environment by engaging multiple interacting neural systems that support distinct yet complementary forms of control, including model-based (goal-directed) planning, model-free (habitual) responding, and episodic memory-based learning. Model-based mechanisms compute prospective action values using an internal model of the environment, supporting flexible but computationally costly planning; model-free mechanisms cache value estimates and build heuristics that enable fast, efficient habitual responding; and memory-based mechanisms allow rapid adaptation from individual experience. In this work, we aim to elucidate the computational principles underlying this biological efficiency and translate them into a sampling algorithm for scalable Bayesian inference through effective exploration of the posterior distribution. More specifically, our proposed algorithm comprises three components: a model-based module that uses the target distribution for guided but computationally slow sampling; a model-free module that uses previous samples to learn patterns in the parameter space, enabling fast, reflexive sampling without directly evaluating the expensive target distribution; and an episodic-control module that supports rapid sampling by recalling specific past events (i.e., samples). We show that this approach advances Bayesian methods and facilitates their application to large-scale statistical machine learning problems. In particular, we apply our proposed framework to Bayesian deep learning, with an emphasis on proper and principled uncertainty quantification.


Cascaded Flow Matching for Heterogeneous Tabular Data with Mixed-Type Features

arXiv.org Machine Learning

Advances in generative modeling have recently been adapted to tabular data containing discrete and continuous features. However, generating mixed-type features that combine discrete states with an otherwise continuous distribution in a single feature remains challenging. We advance the state-of-the-art in diffusion models for tabular data with a cascaded approach. We first generate a low-resolution version of a tabular data row, that is, the collection of the purely categorical features and a coarse categorical representation of numerical features. Next, this information is leveraged in the high-resolution flow matching model via a novel guided conditional probability path and data-dependent coupling. The low-resolution representation of numerical features explicitly accounts for discrete outcomes, such as missing or inflated values, and therewith enables a more faithful generation of mixed-type features. We formally prove that this cascade tightens the transport cost bound. The results indicate that our model generates significantly more realistic samples and captures distributional details more accurately, for example, the detection score increases by 40%.


Knowledge Gradient for Preference Learning

arXiv.org Machine Learning

The knowledge gradient is a popular acquisition function in Bayesian optimization (BO) for optimizing black-box objectives with noisy function evaluations. Many practical settings, however, allow only pairwise comparison queries, yielding a preferential BO problem where direct function evaluations are unavailable. Extending the knowledge gradient to preferential BO is hindered by its computational challenge. At its core, the look-ahead step in the preferential setting requires computing a non-Gaussian posterior, which was previously considered intractable. In this paper, we address this challenge by deriving an exact and analytical knowledge gradient for preferential BO. We show that the exact knowledge gradient performs strongly on a suite of benchmark problems, often outperforming existing acquisition functions. In addition, we also present a case study illustrating the limitation of the knowledge gradient in certain scenarios.


Supervised Guidance Training for Infinite-Dimensional Diffusion Models

arXiv.org Machine Learning

Score-based diffusion models have recently been extended to infinite-dimensional function spaces, with uses such as inverse problems arising from partial differential equations. In the Bayesian formulation of inverse problems, the aim is to sample from a posterior distribution over functions obtained by conditioning a prior on noisy observations. While diffusion models provide expressive priors in function space, the theory of conditioning them to sample from the posterior remains open. We address this, assuming that either the prior lies in the Cameron-Martin space, or is absolutely continuous with respect to a Gaussian measure. We prove that the models can be conditioned using an infinite-dimensional extension of Doob's $h$-transform, and that the conditional score decomposes into an unconditional score and a guidance term. As the guidance term is intractable, we propose a simulation-free score matching objective (called Supervised Guidance Training) enabling efficient and stable posterior sampling. We illustrate the theory with numerical examples on Bayesian inverse problems in function spaces. In summary, our work offers the first function-space method for fine-tuning trained diffusion models to accurately sample from a posterior.


A Theory of Universal Agnostic Learning

arXiv.org Machine Learning

We provide a complete theory of optimal universal rates for binary classification in the agnostic setting. This extends the realizable-case theory of Bousquet, Hanneke, Moran, van Handel, and Yehudayoff (2021) by removing the realizability assumption on the distribution. We identify a fundamental tetrachotomy of optimal rates: for every concept class, the optimal universal rate of convergence of the excess error rate is one of $e^{-n}$, $e^{-o(n)}$, $o(n^{-1/2})$, or arbitrarily slow. We further identify simple combinatorial structures which determine which of these categories any given concept class falls into.


Factorizable joint shift revisited

arXiv.org Machine Learning

Such failure can be caused by distribution shift (also known as dataset shift) between the training and test datasets. For this reason, distribution shift and domain adaptation (a notion comprising techniques for tackling distribution shift) has been a major research topic in machine learning for some time. This paper takes the perspective of Kouw and Loog (2021) and studies the case where feature observations from the test dataset are available for analysis but observations of labels are missing. Under these circumstances, without any assumptions on the nature of the distribution shift between the training and test datasets meaningful prediction of the labels in the test dataset or of their distribution is not feasible. See Kouw and Loog (2021) for a survey of approaches to domain adaptation and their related assumptions. Arguably, covariate shift (also known as population drift) and label shift (also known as prior probability shift or target shift) are the most popular specific distribution shift assumptions, both for their intuiveness as well as their computational manageability. However, exclusive covariate and label shift assumptions have been criticised for being insufficient for common domain adaptation tasks (e.g.


Diffusion Path Samplers via Sequential Monte Carlo

arXiv.org Machine Learning

We develop a diffusion-based sampler for target distributions known up to a normalising constant. To this end, we rely on the well-known diffusion path that smoothly interpolates between a (simple) base distribution and the target distribution, widely used in diffusion models. Our approach is based on a practical implementation of diffusion-annealed Langevin Monte Carlo, which approximates the diffusion path with convergence guarantees. We tackle the score estimation problem by developing an efficient sequential Monte Carlo sampler that evolves auxiliary variables from conditional distributions along the path, which provides principled score estimates for time-varying distributions. We further develop novel control variate schedules that minimise the variance of these score estimates. Finally, we provide theoretical guarantees and empirically demonstrate the effectiveness of our method on several synthetic and real-world datasets.


Bulk-Calibrated Credal Ambiguity Sets: Fast, Tractable Decision Making under Out-of-Sample Contamination

arXiv.org Machine Learning

Distributionally robust optimisation (DRO) minimises the worst-case expected loss over an ambiguity set that can capture distributional shifts in out-of-sample environments. While Huber (linear-vacuous) contamination is a classical minimal-assumption model for an $\varepsilon$-fraction of arbitrary perturbations, including it in an ambiguity set can make the worst-case risk infinite and the DRO objective vacuous unless one imposes strong boundedness or support assumptions. We address these challenges by introducing bulk-calibrated credal ambiguity sets: we learn a high-mass bulk set from data while considering contamination inside the bulk and bounding the remaining tail contribution separately. This leads to a closed-form, finite $\mathrm{mean}+\sup$ robust objective and tractable linear or second-order cone programs for common losses and bulk geometries. Through this framework, we highlight and exploit the equivalence between the imprecise probability (IP) notion of upper expectation and the worst-case risk, demonstrating how IP credal sets translate into DRO objectives with interpretable tolerance levels. Experiments on heavy-tailed inventory control, geographically shifted house-price regression, and demographically shifted text classification show competitive robustness-accuracy trade-offs and efficient optimisation times, using Bayesian, frequentist, or empirical reference distributions.


Sampling-Free Privacy Accounting for Matrix Mechanisms under Random Allocation

arXiv.org Machine Learning

We study privacy amplification for differentially private model training with matrix factorization under random allocation (also known as the balls-in-bins model). Recent work by Choquette-Choo et al. (2025) proposes a sampling-based Monte Carlo approach to compute amplification parameters in this setting. However, their guarantees either only hold with some high probability or require random abstention by the mechanism. Furthermore, the required number of samples for ensuring $(ε,δ)$-DP is inversely proportional to $δ$. In contrast, we develop sampling-free bounds based on Rényi divergence and conditional composition. The former is facilitated by a dynamic programming formulation to efficiently compute the bounds. The latter complements it by offering stronger privacy guarantees for small $ε$, where Rényi divergence bounds inherently lead to an over-approximation. Our framework applies to arbitrary banded and non-banded matrices. Through numerical comparisons, we demonstrate the efficacy of our approach across a broad range of matrix mechanisms used in research and practice.


Distributed Causality in the SDG Network: Evidence from Panel VAR and Conditional Independence Analysis

arXiv.org Machine Learning

The achievement of the 2030 Sustainable Development Goals (SDGs) is dependent upon strategic resource distribution. We propose a causal discovery framework using Panel Vector Autoregression, along with both country-specific fixed effects and PCMCI+ conditional independence testing on 168 countries (2000-2025) to develop the first complete causal architecture of SDG dependencies. Utilizing 8 strategically chosen SDGs, we identify a distributed causal network (i.e., no single 'hub' SDG), with 10 statistically significant Granger-causal relationships identified as 11 unique direct effects. Education to Inequality is identified as the most statistically significant direct relationship (r = -0.599; p < 0.05), while effect magnitude significantly varies depending on income levels (e.g., high-income: r = -0.65; lower-middle-income: r = -0.06; non-significant). We also reject the idea that there exists a single 'keystone' SDG. Additionally, we offer a proposed tiered priority framework for the SDGs namely, identifying upstream drivers (Education, Growth), enabling goals (Institutions, Energy), and downstream outcomes (Poverty, Health). Therefore, we conclude that effective SDG acceleration can be accomplished through coordinated multi-dimensional intervention(s), and that single-goal sequential strategies are insufficient.