Label Distribution Learning using the Squared Neural Family on the Probability Simplex

Label distribution learning (LDL) provides a framework wherein a distribution over categories rather than a single category is predicted, with the aim of addressing ambiguity in labeled data. Existing research on LDL mainly focuses on the task of point estimation, i.e., pinpointing an optimal distribution in the probability simplex conditioned on the input sample. In this paper, we estimate a probability distribution of all possible label distributions over the simplex, by unleashing the expressive power of the recently introduced Squared Neural Family (SNEFY). With the modeled distribution, label distribution prediction can be achieved by performing the expectation operation to estimate the mean of the distribution of label distributions. Moreover, more information about the label distribution can be inferred, such as the prediction reliability and uncertainties. We conduct extensive experiments on the label distribution prediction task, showing that our distribution modeling based method can achieve very competitive label distribution prediction performance compared with the state-of-the-art baselines. Additional experiments on active learning and ensemble learning demonstrate that our probabilistic approach can effectively boost the performance in these settings, by accurately estimating the prediction reliability and uncertainties.

An Overview of Causal Inference using Kernel Embeddings

Kernel embeddings have emerged as a powerful tool for representing probability measures in a variety of statistical inference problems. By mapping probability measures into a reproducing kernel Hilbert space (RKHS), kernel embeddings enable flexible representations of complex relationships between variables. They serve as a mechanism for efficiently transferring the representation of a distribution downstream to other tasks, such as hypothesis testing or causal effect estimation. In the context of causal inference, the main challenges include identifying causal associations and estimating the average treatment effect from observational data, where confounding variables may obscure direct cause-and-effect relationships. Kernel embeddings provide a robust nonparametric framework for addressing these challenges. They allow for the representations of distributions of observational data and their seamless transformation into representations of interventional distributions to estimate relevant causal quantities. We overview recent research that leverages the expressiveness of kernel embeddings in tandem with causal inference.

Credal Two-Sample Tests of Epistemic Ignorance

We introduce credal two-sample testing, a new hypothesis testing framework for comparing credal sets -- convex sets of probability measures where each element captures aleatoric uncertainty and the set itself represents epistemic uncertainty that arises from the modeller's partial ignorance. Classical two-sample tests, which rely on comparing precise distributions, fail to address epistemic uncertainty due to partial ignorance. To bridge this gap, we generalise two-sample tests to compare credal sets, enabling reasoning for equality, inclusion, intersection, and mutual exclusivity, each offering unique insights into the modeller's epistemic beliefs. We formalise these tests as two-sample tests with nuisance parameters and introduce the first permutation-based solution for this class of problems, significantly improving upon existing methods. Our approach properly incorporates the modeller's epistemic uncertainty into hypothesis testing, leading to more robust and credible conclusions, with kernel-based implementations for real-world applications.

Bayesian Low-Rank LeArning (Bella): A Practical Approach to Bayesian Neural Networks

Computational complexity of Bayesian learning is impeding its adoption in practical, large-scale tasks. Despite demonstrations of significant merits such as improved robustness and resilience to unseen or out-of-distribution inputs over their non- Bayesian counterparts, their practical use has faded to near insignificance. In this study, we introduce an innovative framework to mitigate the computational burden of Bayesian neural networks (BNNs). Our approach follows the principle of Bayesian techniques based on deep ensembles, but significantly reduces their cost via multiple low-rank perturbations of parameters arising from a pre-trained neural network. Both vanilla version of ensembles as well as more sophisticated schemes such as Bayesian learning with Stein Variational Gradient Descent (SVGD), previously deemed impractical for large models, can be seamlessly implemented within the proposed framework, called Bayesian Low-Rank LeArning (Bella). In a nutshell, i) Bella achieves a dramatic reduction in the number of trainable parameters required to approximate a Bayesian posterior; and ii) it not only maintains, but in some instances, surpasses the performance of conventional Bayesian learning methods and non-Bayesian baselines. Our results with large-scale tasks such as ImageNet, CAMELYON17, DomainNet, VQA with CLIP, LLaVA demonstrate the effectiveness and versatility of Bella in building highly scalable and practical Bayesian deep models for real-world applications.

Bayesian Adaptive Calibration and Optimal Design

The process of calibrating computer models of natural phenomena is essential for applications in the physical sciences, where plenty of domain knowledge can be embedded into simulations and then calibrated against real observations. Current machine learning approaches, however, mostly rely on rerunning simulations over a fixed set of designs available in the observed data, potentially neglecting informative correlations across the design space and requiring a large amount of simulations. Instead, we consider the calibration process from the perspective of Bayesian adaptive experimental design and propose a data-efficient algorithm to run maximally informative simulations within a batch-sequential process. At each round, the algorithm jointly estimates the parameters of the posterior distribution and optimal designs by maximising a variational lower bound of the expected information gain. The simulator is modelled as a sample from a Gaussian process, which allows us to correlate simulations and observed data with the unknown calibration parameters. We show the benefits of our method when compared to related approaches across synthetic and real-data problems.

Neural-Kernel Conditional Mean Embeddings

Kernel conditional mean embeddings (CMEs) offer a powerful framework for representing conditional distribution, but they often face scalability and expressiveness challenges. In this work, we propose a new method that effectively combines the strengths of deep learning with CMEs in order to address these challenges. Specifically, our approach leverages the end-to-end neural network (NN) optimization framework using a kernel-based objective. This design circumvents the computationally expensive Gram matrix inversion required by current CME methods. To further enhance performance, we provide efficient strategies to optimize the remaining kernel hyperparameters. In conditional density estimation tasks, our NN-CME hybrid achieves competitive performance and often surpasses existing deep learning-based methods. Lastly, we showcase its remarkable versatility by seamlessly integrating it into reinforcement learning (RL) contexts. Building on Q-learning, our approach naturally leads to a new variant of distributional RL methods, which demonstrates consistent effectiveness across different environments.

Exact, Fast and Expressive Poisson Point Processes via Squared Neural Families

We introduce squared neural Poisson point processes (SNEPPPs) by parameterising the intensity function by the squared norm of a two layer neural network. When the hidden layer is fixed and the second layer has a single neuron, our approach resembles previous uses of squared Gaussian process or kernel methods, but allowing the hidden layer to be learnt allows for additional flexibility. In many cases of interest, the integrated intensity function admits a closed form and can be computed in quadratic time in the number of hidden neurons. We enumerate a far more extensive number of such cases than has previously been discussed. Our approach is more memory and time efficient than naive implementations of squared or exponentiated kernel methods or Gaussian processes. Maximum likelihood and maximum a posteriori estimates in a reparameterisation of the final layer of the intensity function can be obtained by solving a (strongly) convex optimisation problem using projected gradient descent. We demonstrate SNEPPPs on real, and synthetic benchmarks, and provide a software implementation. https://github.com/RussellTsuchida/snefy

FaIRGP: A Bayesian Energy Balance Model for Surface Temperatures Emulation

Emulators, or reduced complexity climate models, are surrogate Earth system models that produce projections of key climate quantities with minimal computational resources. Using time-series modeling or more advanced machine learning techniques, data-driven emulators have emerged as a promising avenue of research, producing spatially resolved climate responses that are visually indistinguishable from state-of-the-art Earth system models. Yet, their lack of physical interpretability limits their wider adoption. In this work, we introduce FaIRGP, a data-driven emulator that satisfies the physical temperature response equations of an energy balance model. The result is an emulator that (i) enjoys the flexibility of statistical machine learning models and can learn from observations, and (ii) has a robust physical grounding with interpretable parameters that can be used to make inference about the climate system. Further, our Bayesian approach allows a principled and mathematically tractable uncertainty quantification. Our model demonstrates skillful emulation of global mean surface temperature and spatial surface temperatures across realistic future scenarios. Its ability to learn from data allows it to outperform energy balance models, while its robust physical foundation safeguards against the pitfalls of purely data-driven models. We also illustrate how FaIRGP can be used to obtain estimates of top-of-atmosphere radiative forcing and discuss the benefits of its mathematical tractability for applications such as detection and attribution or precipitation emulation. We hope that this work will contribute to widening the adoption of data-driven methods in climate emulation.

Explaining the Uncertain: Stochastic Shapley Values for Gaussian Process Models

We present a novel approach for explaining Gaussian processes (GPs) that can utilize the full analytical covariance structure present in GPs. Our method is based on the popular solution concept of Shapley values extended to stochastic cooperative games, resulting in explanations that are random variables. The GP explanations generated using our approach satisfy similar favorable axioms to standard Shapley values and possess a tractable covariance function across features and data observations. This covariance allows for quantifying explanation uncertainties and studying the statistical dependencies between explanations. We further extend our framework to the problem of predictive explanation, and propose a Shapley prior over the explanation function to predict Shapley values for new data based on previously computed ones. Our extensive illustrations demonstrate the effectiveness of the proposed approach.

A Rigorous Link between Deep Ensembles and Bayesian Methods

We establish the first mathematically rigorous link between Bayesian, variational Bayesian, and ensemble methods. A key step towards this it to reformulate the non-convex optimisation problem typically encountered in deep learning as a convex optimisation in the space of probability measures. On a technical level, our contribution amounts to studying generalised variational inference through the lense of Wasserstein gradient flows. The result is a unified theory of various seemingly disconnected approaches that are commonly used for uncertainty quantification in deep learning -- including deep ensembles and (variational) Bayesian methods. This offers a fresh perspective on the reasons behind the success of deep ensembles over procedures based on parameterised variational inference, and allows the derivation of new ensembling schemes with convergence guarantees. We showcase this by proposing a family of interacting deep ensembles with direct parallels to the interactions of particle systems in thermodynamics, and use our theory to prove the convergence of these algorithms to a well-defined global minimiser on the space of probability measures.