We introduce Sequential Neural Posterior Score Estimation (SNPSE), a score-based method for Bayesian inference in simulator-based models. Our method, inspired by the remarkable success of score-based methods in generative modelling, leverages conditional score-based diffusion models to generate samples from the posterior distribution of interest. The model is trained using an objective function which directly estimates the score of the posterior. We embed the model into a sequential training procedure, which guides simulations using the current approximation of the posterior at the observation of interest, thereby reducing the simulation cost. We also introduce several alternative sequential approaches, and discuss their relative merits. We then validate our method, as well as its amortised, non-sequential, variant on several numerical examples, demonstrating comparable or superior performance to existing state-of-the-art methods such as Sequential Neural Posterior Estimation (SNPE).
We present Sequential Neural Likelihood (SNL), a new method for Bayesian inference in simulator models, where the likelihood is intractable but simulating data from the model is possible. SNL trains an autoregressive flow on simulated data in order to learn a model of the likelihood in the region of high posterior density. A sequential training procedure guides simulations and reduces simulation cost by orders of magnitude. We show that SNL is more robust, more accurate and requires less tuning than related neural-based methods, and we discuss diagnostics for assessing calibration, convergence…
Likelihood-free inference refers to inference when a likelihood function cannot be explicitly evaluated, which is often the case for models based on simulators. Most of the literature is based on sample-based `Approximate Bayesian Computation' methods, but recent work suggests that approaches based on deep neural conditional density estimators can obtain state-of-the-art results with fewer simulations. The neural approaches vary in how they choose which simulations to run and what they learn: an approximate posterior or a surrogate likelihood. This work provides some direct controlled comparis…
The University of Sydney（悉尼大学）；CSIRO（澳大利亚联邦科学与工业研究组织）；NVIDIA（英伟达）
In likelihood-free settings where likelihood evaluations are intractable, approximate Bayesian computation (ABC) addresses the formidable inference task to discover plausible parameters of simulation programs that explain the observations. However, they demand large quantities of simulation calls. Critically, hyperparameters that determine measures of simulation discrepancy crucially balance inference accuracy and sample efficiency, yet are difficult to tune. In this paper, we present kernel embedding likelihood-free inference (KELFI), a holistic framework that automatically learns model hyper…
While deep neural networks provide good performance for a range of challenging tasks, calibration and uncertainty estimation remain major challenges, especially under distribution shift. In this paper, we propose the amortized conditional normalized maximum likelihood (ACNML) method as a scalable general-purpose approach for uncertainty estimation, calibration, and out-of-distribution robustness with deep networks. Our algorithm builds on the conditional normalized maximum likelihood (CNML) coding scheme, which has minimax optimal properties according to the minimum description length principl…
Recent advances in conditional image generation tasks, such as image-to-image translation and image inpainting, are largely accounted to the success of conditional GAN models, which are often optimized by the joint use of the GAN loss with the reconstruction loss. However, we reveal that this training recipe shared by almost all existing methods causes one critical side effect: lack of diversity in output samples. In order to accomplish both training stability and multimodal output generation, we propose novel training schemes with a new set of losses named moment reconstruction losses that si…
Lund University（隆德大学）；Technical University of Denmark（丹麦技术大学）；Chalmers University of Technology（查尔姆斯理工大学）；University of Gothenburg（哥德堡大学）
We introduce the sequential neural posterior and likelihood approximation (SNPLA) algorithm. SNPLA is a normalizing flows-based algorithm for inference in implicit models, and therefore is a simulation-based inference method that only requires simulations from a generative model. SNPLA avoids Markov chain Monte Carlo sampling and correction-steps of the parameter proposal function that are introduced in similar methods, but that can be numerically unstable or restrictive. By utilizing the reverse KL divergence, SNPLA manages to learn both the likelihood and the posterior in a sequential manner…
While energy-based models (EBMs) exhibit a number of desirable properties, training and sampling on high-dimensional datasets remains challenging. Inspired by recent progress on diffusion probabilistic models, we present a diffusion recovery likelihood method to tractably learn and sample from a sequence of EBMs trained on increasingly noisy versions of a dataset. Each EBM is trained with recovery likelihood, which maximizes the conditional probability of the data at a certain noise level given their noisy versions at a higher noise level. Optimizing recovery likelihood is more tractable than …
Classifiers based on probabilistic graphical models are very effective. In continuous domains, maximum likelihood is usually used to assess the predictions of those classifiers. When data is scarce, this can easily lead to overfitting. In any probabilistic setting, Bayesian averaging (BA) provides theoretically optimal predictions and is known to be robust to overfitting. In this work we introduce Bayesian Conditional Gaussian Network Classifiers, which efficiently perform exact Bayesian averaging over the parameters. We evaluate the proposed classifiers against the maximum likelihood alternat…
Vector Institute for Artificial Intelligence（向量人工智能研究院）；University of Toronto（多伦多大学）
In this paper, we describe the "implicit autoencoder" (IAE), a generative autoencoder in which both the generative path and the recognition path are parametrized by implicit distributions. We use two generative adversarial networks to define the reconstruction and the regularization cost functions of the implicit autoencoder, and derive the learning rules based on maximum-likelihood learning. Using implicit distributions allows us to learn more expressive posterior and conditional likelihood distributions for the autoencoder. Learning an expressive conditional likelihood distribution enables t…
Simulation-based Inference for High-dimensional Data using Surjective Sequential Neural Likelihood Estimation
Swiss Data Science Center（瑞士数据科学中心）；ETH Zurich（苏黎世联邦理工学院）；Swiss Federal Institute of Aquatic Science and Technology（瑞士联邦水产科学与技术研究所）；Bank for International Settlements（国际清算银行）
Korea Advanced Institute of Science and Technology（韩国科学技术院）；University of Seoul（首尔市立大学）；ioCrops（ioCrops公司）；EWHA Womans University（梨花女子大学）
Bayesian inference without the likelihood evaluation, or likelihood-free inference, has been a key research topic in simulation studies for gaining quantitatively validated simulation models on real-world datasets. As the likelihood evaluation is inaccessible, previous papers train the amortized neural network to estimate the ground-truth posterior for the simulation of interest. Training the network and accumulating the dataset alternatively in a sequential manner could save the total simulation budget by orders of magnitude. In the data accumulation phase, the new simulation inputs are chose…
The University of New South Wales（新南威尔士大学）；CSIRO’s Data61（澳大利亚联邦科学与工业研究组织数据61研究所）
Conditional Neural Processes~(CNPs) formulate distributions over functions and generate function observations with exact conditional likelihoods. CNPs, however, have limited expressivity for high-dimensional observations, since their predictive distribution is factorized into a product of unconstrained (typically) Gaussian outputs. Previously, this could be handled using latent variables or autoregressive likelihood, but at the expense of intractable training and quadratically increased complexity. Instead, we propose calibrating CNPs with an adversarial training scheme besides regular maximum…
Misspecification-robust Sequential Neural Likelihood for Simulation-based Inference
School of Mathematical Sciences（数学科学学院）；Centre for Data Science（数据科学中心）；Queensland University of Technology（昆士兰科技大学）；Institute of Operations Research and Analytics（运营研究与分析研究所）；National University of Singapore（新加坡国立大学）；Department of Econometrics and Business Statistics（计量经济学与商务统计系）；Monash University（莫纳什大学）
Causal discovery, the learning of causality in a data mining scenario, has been of strong scientific and theoretical interest as a starting point to identify "what causes what?" Contingent on assumptions and a proper learning algorithm, it is sometimes possible to identify and accurately estimate a causal directed acyclic graph (DAG), as opposed to a Markov equivalence class of graphs that gives ambiguity of causal directions. The focus of this paper is in highlighting the identifiability and estimation of DAGs with general error distributions through a general sequential sorting procedure tha…
University of California, Berkeley（加州大学伯克利分校）；University of Toronto（多伦多大学）；Nanjing University（南京大学）
Many tasks in computer vision and graphics fall within the framework of conditional image synthesis. In recent years, generative adversarial nets (GANs) have delivered impressive advances in quality of synthesized images. However, it remains a challenge to generate both diverse and plausible images for the same input, due to the problem of mode collapse. In this paper, we develop a new generic multimodal conditional image synthesis method based on Implicit Maximum Likelihood Estimation (IMLE) and demonstrate improved multimodal image synthesis performance on two tasks, single image super-resol…
Bayesian properties of the signed root likelihood ratio statistic are analysed. Conditions for first-order probability matching are derived by the examination of the Bayesian posterior and frequentist means of this statistic. Second-order matching conditions are shown to arise from matching of the Bayesian posterior and frequentist variances of a mean-adjusted version of the signed root statistic. Conditions for conditional probability matching in ancillary statistic models are derived and discussed.
The likelihood for the parameters of a generalized linear mixed model involves an integral which may be of very high dimension. Because of this intractability, many approximations to the likelihood have been proposed, but all can fail when the model is sparse, in that there is only a small amount of information available on each random effect. The sequential reduction method described in this paper exploits the dependence structure of the posterior distribution of the random effects to reduce substantially the cost of finding an accurate approximation to the likelihood in models with sparse st…
Typical Bayesian methods for models with latent variables (or random effects) involve directly sampling the latent variables along with the model parameters. In high-level software code for model definitions (using, e.g., BUGS, JAGS, Stan), the likelihood is therefore specified as conditional on the latent variables. This can lead researchers to perform model comparisons via conditional likelihoods, where the latent variables are considered model parameters. In other settings, however, typical model comparisons involve marginal likelihoods where the latent variables are integrated out. This di…
We reveal the relations between the conditional normalized maximum likelihood (CNML) distributions and Bayesian predictive densities based on the latent information priors (LIPs). In particular, CNML3, which is one type of CNML distributions, is investigated. The Bayes projection of a predictive density, which is an information projection of the predictive density on a set of Bayesian predictive densities, is considered. We prove that the sum of the Bayes projection divergence of CNML3 and the conditional mutual information is asymptotically constant. This result implies that the Bayes project…
The Integrated Completed Likelihood (ICL) criterion has been proposed by Biernacki et al. (2000) in the model-based clustering framework to select a relevant number of classes and has been used by statisticians in various application areas. A theoretical study of this criterion is proposed. A contrast related to the clustering objective is introduced: the conditional classification likelihood. This yields an estimator and a model selection criteria class. The properties of these new procedures are studied and ICL is proved to be an approximation of one of these criteria. We oppose these result…
Helsinki Institute for Information Technology HIIT（赫尔辛基信息技术研究所）；Aalto University（阿尔托大学）；University of Edinburgh（爱丁堡大学）
We consider Bayesian inference when only a limited number of noisy log-likelihood evaluations can be obtained. This occurs for example when complex simulator-based statistical models are fitted to data, and synthetic likelihood (SL) method is used to form the noisy log-likelihood estimates using computationally costly forward simulations. We frame the inference task as a sequential Bayesian experimental design problem, where the log-likelihood function is modelled with a hierarchical Gaussian process (GP) surrogate model, which is used to efficiently select additional log-likelihood evaluation…
The logistic specification has been used extensively in non-Bayesian statistics to model the dependence of discrete outcomes on the values of specified covariates. Because the likelihood function is globally weakly concave estimation by maximum likelihood is generally straightforward even in commonly arising applications with scores or hundreds of parameters. In contrast Bayesian inference has proven awkward, requiring normal approximations to the likelihood or specialized adaptations of existing Markov chain Monte Carlo and data augmentation methods. This paper approaches Bayesian inference i…
Consider a model parameterized by a scalar parameter of interest and a nuisance parameter vector. Inference about the parameter of interest may be based on the signed root of the likelihood ratio statistic R. The standard normal approximation to the conditional distribution of R typically has error of order O(n^{-1/2}), where n is the sample size. There are several modifications for R, which reduce the order of error in the approximations. In this paper, we mainly investigate Barndorff-Nielsen's modified directed likelihood ratio statistic, Severini's empirical adjustment, and DiCiccio and Mar…
The spherically invariant random process (SIRP) clutter model is commonly used in scenarios where the radar clutter cannot be correctly modeled as a Gaussian process. In this short communication, we devise a novel Maximum-Likelihood (ML)-based iterative estimator for direction-of-departure and direction-of-arrival estimation in the Multiple-input multiple-output (MIMO) radar context in the presence of SIRP clutter. The proposed estimator employs a stepwise numerical concentration approach w.r.t. the objective function related to the marginal likelihood of the observation data. Our estimator le…
We introduce a simple modification to the standard maximum likelihood estimation (MLE) framework. Rather than maximizing a single unconditional likelihood of the data under the model, we maximize a family of \textit{noise conditional} likelihoods consisting of the data perturbed by a continuum of noise levels. We find that models trained this way are more robust to noise, obtain higher test likelihoods, and generate higher quality images. They can also be sampled from via a novel score-based sampling scheme which combats the classical \textit{covariate shift} problem that occurs during sample …
National Tsing Hua University（国立清华大学）；Mediatek Inc.（联发科股份有限公司）
Many existing conditional score-based data generation methods utilize Bayes' theorem to decompose the gradients of a log posterior density into a mixture of scores. These methods facilitate the training procedure of conditional score models, as a mixture of scores can be separately estimated using a score model and a classifier. However, our analysis indicates that the training objectives for the classifier in these methods may lead to a serious score mismatch issue, which corresponds to the situation that the estimated scores deviate from the true ones. Such an issue causes the samples to be …
Sequential hypothesis testing is a desirable decision making strategy in any time sensitive scenario. Compared with fixed sample-size testing, sequential testing is capable of achieving identical probability of error requirements using less samples in average. For a binary detection problem, it is well known that for known density functions accumulating the likelihood ratio statistics is time optimal under a fixed error rate constraint. This paper considers the problem of learning a binary sequential detector from training samples when density functions are unavailable. We formulate the proble…
Sequential Kernel-based Conditional Independence Testing via Adaptive Betting
Department of Computer Science, University of British Columbia, Vancouver, Canada（不列颠哥伦比亚大学计算机科学系，温哥华，加拿大）；Alberta Machine Intelligence Institute, Edmonton, Canada（阿尔伯塔机器智能研究所，爱德蒙顿，加拿大）
Traditional structured prediction models try to learn the conditional likelihood, i.e., p(y|x), to capture the relationship between the structured output y and the input features x. For many models, computing the likelihood is intractable. These models are therefore hard to train, requiring the use of surrogate objectives or variational inference to approximate likelihood. In this paper, we propose conditional Glow (c-Glow), a conditional generative flow for structured output learning. C-Glow benefits from the ability of flow-based models to compute p(y|x) exactly and efficiently. Learning wit…
The most widely used technology to identify the proteins present in a complex biological sample is tandem mass spectrometry, which quickly produces a large collection of spectra representative of the peptides (i.e., protein subsequences) present in the original sample. In this work, we greatly expand the parameter learning capabilities of a dynamic Bayesian network (DBN) peptide-scoring algorithm, Didea, by deriving emission distributions for which its conditional log-likelihood scoring function remains concave. We show that this class of emission distributions, called Convex Virtual Emissions…
Northeastern University（东北大学）；University of Waterloo（滑铁卢大学）
Driven by the critical needs of biomanufacturing 4.0, we introduce a probabilistic knowledge graph hybrid model characterizing the risk- and science-based understanding of bioprocess mechanisms. It can faithfully capture the important properties, including nonlinear reactions, partially observed state, and nonstationary dynamics. Given very limited real process observations, we derive a posterior distribution quantifying model estimation uncertainty. To avoid the evaluation of intractable likelihoods, Approximate Bayesian Computation sampling with Sequential Monte Carlo (ABC-SMC) is utilized t…
University of California, Berkeley（加州大学伯克利分校）；University of Toronto（多伦多大学）
Single-image super-resolution (SISR) is a canonical problem with diverse applications. Leading methods like SRGAN produce images that contain various artifacts, such as high-frequency noise, hallucinated colours and shape distortions, which adversely affect the realism of the result. In this paper, we propose an alternative approach based on an extension of the method of Implicit Maximum Likelihood Estimation (IMLE). We demonstrate greater effectiveness at noise reduction and preservation of the original colours and shapes, yielding more realistic super-resolved images.
University of North Carolina at Chapel Hill（北卡罗来纳大学教堂山分校）；North Carolina State University（北卡罗来纳州立大学）
Understanding the dependencies among features of a dataset is at the core of most unsupervised learning tasks. However, a majority of generative modeling approaches are focused solely on the joint distribution $p(x)$ and utilize models where it is intractable to obtain the conditional distribution of some arbitrary subset of features $x_u$ given the rest of the observed covariates $x_o$: $p(x_u \mid x_o)$. Traditional conditional approaches provide a model for a fixed set of covariates conditioned on another fixed set of observed covariates. Instead, in this work we develop a model that is cap…
The Conditional Cauchy-Schwarz Divergence with Applications to Time-Series Data and Sequential Decision Making
UiT - The Arctic University of Norway（挪威北极大学）；Vrije Universiteit Amsterdam（阿姆斯特丹自由大学）；University of Florida（佛罗里达大学）；NORCE Norwegian Research Centre（NORCE挪威研究中心）；Copenhagen University（哥本哈根大学）；Norwegian Computing Center（挪威计算中心）
University of Toronto（多伦多大学）；Vector Institute（向量研究所）
We formulate a new class of conditional generative models based on probability flows. Trained with maximum likelihood, it provides efficient inference and sampling from class-conditionals or the joint distribution, and does not require a priori knowledge of the number of classes or the relationships between classes. This allows one to train generative models from multiple, heterogeneous datasets, while retaining strong prior models over subsets of the data (e.g., from a single dataset, class label, or attribute). In this paper, in addition to end-to-end learning, we show how one can learn a si…
In this paper, we propose a novel information criteria-based approach to select the dimensionality of the word2vec Skip-gram (SG). From the perspective of the probability theory, SG is considered as an implicit probability distribution estimation under the assumption that there exists a true contextual distribution among words. Therefore, we apply information criteria with the aim of selecting the best dimensionality so that the corresponding model can be as close as possible to the true distribution. We examine the following information criteria for the dimensionality selection problem: the A…
This paper develops a model-free sequential test for conditional independence. The proposed test allows researchers to analyze an incoming i.i.d. data stream with any arbitrary dependency structure, and safely conclude whether a feature is conditionally associated with the response under study. We allow the processing of data points online, as soon as they arrive, and stop data acquisition once significant results are detected, rigorously controlling the type-I error rate. Our test can work with any sophisticated machine learning algorithm to enhance data efficiency to the extent possible. The…
Vector Institute（向量研究所）；University of Toronto（多伦多大学）
Class-conditional generative models hold promise to overcome the shortcomings of their discriminative counterparts. They are a natural choice to solve discriminative tasks in a robust manner as they jointly optimize for predictive performance and accurate modeling of the input distribution. In this work, we investigate robust classification with likelihood-based generative models from a theoretical and practical perspective to investigate if they can deliver on their promises. Our analysis focuses on a spectrum of robustness properties: (1) Detection of worst-case outliers in the form of adver…
ETH Zürich（苏黎世联邦理工学院）；University of Wisconsin, Madison（威斯康星大学麦迪逊分校）；Caltech（加州理工学院）
Fitting a graphical model to a collection of random variables given sample observations is a challenging task if the observed variables are influenced by latent variables, which can induce significant confounding statistical dependencies among the observed variables. We present a new convex relaxation framework based on regularized conditional likelihood for latent-variable graphical modeling in which the conditional distribution of the observed variables conditioned on the latent variables is given by an exponential family graphical model. In comparison to previously proposed tractable method…
Functional Generalized Empirical Likelihood Estimation for Conditional Moment Restrictions
Max Planck Institute for Intelligent Systems（马克斯·普朗克智能系统研究所）；Weierstrass Institute for Applied Analysis and Stochastics（魏尔斯特拉斯应用分析与随机过程研究所）；Eidgenössische Technische Hochschule Zürich（苏黎世联邦理工学院）
