Currently, it is hard to reap the benefits of deep learning for Bayesian methods, which allow the explicit specification of prior knowledge and accurately capture model uncertainty. We present Prior-Data Fitted Networks (PFNs). PFNs leverage large-scale machine learning techniques to approximate a large set of posteriors. The only requirement for PFNs to work is the ability to sample from a prior distribution over supervised learning tasks (or functions). Our method restates the objective of posterior approximation as a supervised classification problem with a set-valued input: it repeatedly draws a task (or function) from the prior, draws a set of data points and their labels from it, masks one of the labels and learns to make probabilistic predictions for it based on the set-valued input of the rest of the data points. Presented with a set of samples from a new supervised learning task as input, PFNs make probabilistic predictions for arbitrary other data points in a single forward propagation, having learned to approximate Bayesian inference. We demonstrate that PFNs can near-perfectly mimic Gaussian processes and also enable efficient Bayesian inference for intractable problems, with over 200-fold speedups in multiple setups compared to current methods. We obtain strong results in very diverse areas such as Gaussian process regression, Bayesian neural networks, classification for small tabular data sets, and few-shot image classification, demonstrating the generality of PFNs. Code and trained PFNs are released at https://github.com/automl/TransformersCanDoBayesianInference.

The development of high-throughput sequencing technologies has led to the production of largescale molecular profiling data, allowing us to gain insights into underlying biological processes (Wid lak, 2013). One such technology is microarray sequencing, in which mRNA counts are used to describe gene expression. Such data, known as transcriptomics, are widely used in the biomedical domain and when analyzed alongside survival times have provided extraordinary opportunities for biomarker characterization and prognostic modelling (Bøvelstad et al., 2007; Lloyd et al., 2015; Lightbody et al., 2019; Lu et al., 2021). However, profiling data is often high-dimensional, which introduces several statistical challenges including: (i) variable selection, (ii) effect estimation of the features, and (iii) scalable computation. The task of variable selection is particularly important, as few genes typically have an effect on the outcome. Motivated by clinical applicability, we propose a state-of-the-art scalable (variational) Bayesian variable selection method for the proportional hazards models. In recent years, several methods have been proposed to analyze sparse high-dimensional data, with one of the most popular being the LASSO (Tibshirani, 1996). As biomedical studies are often concerned with clinical phenotypes, such as time to disease recurrence or overall survival time, these methods have been adapted to support survival analysis (Antoniadis et al., 2010; Witten and Tibshirani, 2010). For instance, the LASSO, ridge and elastic-net penalties have all been extended to the proportional hazards model (Tibshirani, 1997; Gui and Li, 2005; Zou and Hastie, 2005; Simon et al., 2011).

This paper provides both an introduction to and a detailed overview of the principles and practice of classifier calibration. A well-calibrated classifier correctly quantifies the level of uncertainty or confidence associated with its instance-wise predictions. This is essential for critical applications, optimal decision making, cost-sensitive classification, and for some types of context change. Calibration research has a rich history which predates the birth of machine learning as an academic field by decades. However, a recent increase in the interest on calibration has led to new methods and the extension from binary to the multiclass setting. The space of options and issues to consider is large, and navigating it requires the right set of concepts and tools. We provide both introductory material and up-to-date technical details of the main concepts and methods, including proper scoring rules and other evaluation metrics, visualisation approaches, a comprehensive account of post-hoc calibration methods for binary and multiclass classification, and several advanced topics.

Information field theory (IFT), the information theory for fields, is a mathematical framework for signal reconstruction and non-parametric inverse problems. Here, fields denote physical quantities that change continuously as a function of space (and time) and information theory refers to Bayesian probabilistic logic equipped with the associated entropic information measures. Reconstructing a signal with IFT is a computational problem similar to training a generative neural network (GNN). In this paper, the inference in IFT is reformulated in terms of GNN training and the cross-fertilization of numerical variational inference methods used in IFT and machine learning are discussed. The discussion suggests that IFT inference can be regarded as a specific form of artificial intelligence. In contrast to classical neural networks, IFT based GNNs can operate without pre-training thanks to incorporating expert knowledge into their architecture.

Independent component analysis is intended to recover the unknown components as independent as possible from their linear mixtures. This technique has been widely used in many fields, such as data analysis, signal processing, and machine learning. In this paper, we present a novel boosting-based algorithm for independent component analysis. Our algorithm fills the gap in the nonparametric independent component analysis by introducing boosting to maximum likelihood estimation. A variety of experiments validate its performance compared with many of the presently known algorithms.

We consider a seller offering a large network of $N$ products over a time horizon of $T$ periods. The seller does not know the parameters of the products' linear demand model, and can dynamically adjust product prices to learn the demand model based on sales observations. The seller aims to minimize its pseudo-regret, i.e., the expected revenue loss relative to a clairvoyant who knows the underlying demand model. We consider a sparse set of demand relationships between products to characterize various connectivity properties of the product network. In particular, we study three different sparsity frameworks: (1) $L_0$ sparsity, which constrains the number of connections in the network, and (2) off-diagonal sparsity, which constrains the magnitude of cross-product price sensitivities, and (3) a new notion of spectral sparsity, which constrains the asymptotic decay of a similarity metric on network nodes. We propose a dynamic pricing-and-learning policy that combines the optimism-in-the-face-of-uncertainty and PAC-Bayesian approaches, and show that this policy achieves asymptotically optimal performance in terms of $N$ and $T$. We also show that in the case of spectral and off-diagonal sparsity, the seller can have a pseudo-regret linear in $N$, even when the network is dense.

Bayesian Networks are probabilistic graphical models that can compactly represent dependencies among random variables. Missing data and hidden variables require calculating the marginal probability distribution of a subset of the variables. While knowledge of the marginal probability distribution is crucial for various problems in statistics and machine learning, its exact computation is generally not feasible for categorical variables due to the NP-hardness of this task. We develop a divide-and-conquer approach using the graphical properties of Bayesian networks to split the computation of the marginal probability distribution into sub-calculations of lower dimensionality, reducing the overall computational complexity. Exploiting this property, we present an efficient and scalable algorithm for estimating the marginal probability distribution for categorical variables. The novel method is compared against state-of-the-art approximate inference methods in a benchmarking study, where it displays superior performance. As an immediate application, we demonstrate how the marginal probability distribution can be used to classify incomplete data against Bayesian networks and use this approach for identifying the cancer subtype of kidney cancer patient samples.

While learning the graphical structure of Bayesian networks from observational data is key to describing and helping understand data generating processes in complex applications, the task poses considerable challenges due to its computational complexity. The directed acyclic graph (DAG) representing a Bayesian network model is generally not identifiable from observational data, and a variety of methods exist to estimate its equivalence class instead. Under certain assumptions, the popular PC algorithm can consistently recover the correct equivalence class by testing for conditional independence (CI), starting from marginal independence relationships and progressively expanding the conditioning set. Here, we propose the dual PC algorithm, a novel scheme to carry out the CI tests within the PC algorithm by leveraging the inverse relationship between covariance and precision matrices. Notably, the elements of the precision matrix coincide with partial correlations for Gaussian data. Our algorithm then exploits block matrix inversions on the covariance and precision matrices to simultaneously perform tests on partial correlations of complementary (or dual) conditioning sets. The multiple CI tests of the dual PC algorithm, therefore, proceed by first considering marginal and full-order CI relationships and progressively moving to central-order ones. Simulation studies indicate that the dual PC algorithm outperforms the classical PC algorithm both in terms of run time and in recovering the underlying network structure.

Neural density estimators have proven remarkably powerful in performing efficient simulation-based Bayesian inference in various research domains. In particular, the BayesFlow framework uses a two-step approach to enable amortized parameter estimation in settings where the likelihood function is implicitly defined by a simulation program. But how faithful is such inference when simulations are poor representations of reality? In this paper, we conceptualize the types of model misspecification arising in simulation-based inference and systematically investigate the performance of the BayesFlow framework under these misspecifications. We propose an augmented optimization objective which imposes a probabilistic structure on the latent data space and utilize maximum mean discrepancy (MMD) to detect potentially catastrophic misspecifications during inference undermining the validity of the obtained results. We verify our detection criterion on a number of artificial and realistic misspecifications, ranging from toy conjugate models to complex models of decision making and disease outbreak dynamics applied to real data. Further, we show that posterior inference errors increase as a function of the distance between the true data-generating distribution and the typical set of simulations in the latent summary space. Thus, we demonstrate the dual utility of MMD as a method for detecting model misspecification and as a proxy for verifying the faithfulness of amortized Bayesian inference.

Probabilistic forecasting consists of stating a probability distribution for a future outcome based on past observations. In meteorology, ensembles of physics-based numerical models are run to get such distribution. Usually, performance is evaluated with scoring rules, functions of the forecast distribution and the observed outcome. With some scoring rules, calibration and sharpness of the forecast can be assessed at the same time. In deep learning, generative neural networks parametrize distributions on high-dimensional spaces and easily allow sampling by transforming draws from a latent variable. Conditional generative networks additionally constrain the distribution on an input variable. In this manuscript, we perform probabilistic forecasting with conditional generative networks trained to minimize scoring rule values. In contrast to Generative Adversarial Networks (GANs), no discriminator is required and training is stable. We perform experiments on two chaotic models and a global dataset of weather observations; results are satisfactory and better calibrated than what achieved by GANs.