Black-box optimization formulations for biological sequence design have drawn recent attention due to their promising potential impact on the pharmaceutical industry. In this work, we propose to unify two seemingly distinct worlds: likelihood-free inference and black-box optimization, under one probabilistic framework. In tandem, we provide a recipe for constructing various sequence design methods based on this framework. We show how previous optimization approaches can be "reinvented" in our framework, and further propose new probabilistic black-box optimization algorithms. Extensive experiments on sequence design application illustrate the benefits of the proposed methodology.
Convolutional Neural Networks have been shown to be vulnerable to adversarial examples, which are known to locate in subspaces close to where normal data lies but are not naturally occurring and of low probability. In this work, we investigate the potential effect defense techniques have on the geometry of the likelihood landscape - likelihood of the input images under the trained model. We first propose a way to visualize the likelihood landscape leveraging an energy-based model interpretation of discriminative classifiers. Then we introduce a measure to quantify the flatness of the likelihoo…
Some machine learning applications require continual learning - where data comes in a sequence of datasets, each is used for training and then permanently discarded. From a Bayesian perspective, continual learning seems straightforward: Given the model posterior one would simply use this as the prior for the next task. However, exact posterior evaluation is intractable with many models, especially with Bayesian neural networks (BNNs). Instead, posterior approximations are often sought. Unfortunately, when posterior approximations are used, prior-focused approaches do not succeed in evaluations…
Generative Adversarial Network (GAN) can be viewed as an implicit estimator of a data distribution, and this perspective motivates using the adversarial concept in the true input parameter estimation of black-box generators. While previous works on likelihood-free inference introduces an implicit proposal distribution on the generator input, this paper analyzes theoretic limitations of the proposal distribution approach. On top of that, we introduce a new algorithm, Adversarial Likelihood-Free Inference (ALFI), to mitigate the analyzed limitations, so ALFI is able to find the posterior distrib…
Black box variational inference (BBVI) with reparameterization gradients triggered the exploration of divergence measures other than the Kullback-Leibler (KL) divergence, such as alpha divergences. In this paper, we view BBVI with generalized divergences as a form of estimating the marginal likelihood via biased importance sampling. The choice of divergence determines a bias-variance trade-off between the tightness of a bound on the marginal likelihood (low bias) and the variance of its gradient estimators. Drawing on variational perturbation theory of statistical physics, we use these insight…
IBM Research（IBM研究院）；T. J. Watson Research Center（托马斯·J·沃森研究中心）
This paper addresses the task of explaining anomalous predictions of a black-box regression model. When using a black-box model, such as one to predict building energy consumption from many sensor measurements, we often have a situation where some observed samples may significantly deviate from their prediction. It may be due to a sub-optimal black-box model, or simply because those samples are outliers. In either case, one would ideally want to compute a ``responsibility score'' indicative of the extent to which an input variable is responsible for the anomalous output. In this work, we forma…
We introduce a framework using Generative Adversarial Networks (GANs) for likelihood--free inference (LFI) and Approximate Bayesian Computation (ABC) where we replace the black-box simulator model with an approximator network and generate a rich set of summary features in a data driven fashion. On benchmark data sets, our approach improves on others with respect to scalability, ability to handle high dimensional data and complex probability distributions.
Neural Network based controllers hold enormous potential to learn complex, high-dimensional functions. However, they are prone to overfitting and unwarranted extrapolations. PAC Bayes is a generalized framework which is more resistant to overfitting and that yields performance bounds that hold with arbitrarily high probability even on the unjustified extrapolations. However, optimizing to learn such a function and a bound is intractable for complex tasks. In this work, we propose a method to simultaneously learn such a function and estimate performance bounds that scale organically to high-dim…
GLiRA: Black-Box Membership Inference Attack via Knowledge Distillation
Artificial Intelligence Research Institute（人工智能研究所）；Skolkovo Institute of Science and Technology（斯科尔科沃科学技术研究所）；Moscow Institute of Physics and Technology（莫斯科物理技术学院）；ISP RAS Research Center for Trusted Artificial Intelligence（俄罗斯科学院信息学研究所可信人工智能研究中心）
Nanyang Technological University（南洋理工大学）；National University of Singapore（新加坡国立大学）；Nanjing University of Science and Technology（南京理工大学）
Gaussian process classification (GPC) provides a flexible and powerful statistical framework describing joint distributions over function space. Conventional GPCs however suffer from (i) poor scalability for big data due to the full kernel matrix, and (ii) intractable inference due to the non-Gaussian likelihoods. Hence, various scalable GPCs have been proposed through (i) the sparse approximation built upon a small inducing set to reduce the time complexity; and (ii) the approximate inference to derive analytical evidence lower bound (ELBO). However, these scalable GPCs equipped with analytic…
Department of Basic Neuroscience, University of Geneva（日内瓦大学基础神经科学系）
Variational Bayesian Monte Carlo (VBMC) is a recently introduced framework that uses Gaussian process surrogates to perform approximate Bayesian inference in models with black-box, non-cheap likelihoods. In this work, we extend VBMC to deal with noisy log-likelihood evaluations, such as those arising from simulation-based models. We introduce new `global' acquisition functions, such as expected information gain (EIG) and variational interquantile range (VIQR), which are robust to noise and can be efficiently evaluated within the VBMC setting. In a novel, challenging, noisy-inference benchmark …
Many probabilistic models of interest in scientific computing and machine learning have expensive, black-box likelihoods that prevent the application of standard techniques for Bayesian inference, such as MCMC, which would require access to the gradient or a large number of likelihood evaluations. We introduce here a novel sample-efficient inference framework, Variational Bayesian Monte Carlo (VBMC). VBMC combines variational inference with Gaussian-process based, active-sampling Bayesian quadrature, using the latter to efficiently approximate the intractable integral in the variational object…
SigOpt Inc.（SigOpt公司）；Centro Universitario de la Defensa, Zaragoza（萨拉戈萨国防大学中心）
Bayesian optimization has recently attracted the attention of the automatic machine learning community for its excellent results in hyperparameter tuning. BO is characterized by the sample efficiency with which it can optimize expensive black-box functions. The efficiency is achieved in a similar fashion to the learning to learn methods: surrogate models (typically in the form of Gaussian processes) learn the target function and perform intelligent sampling. This surrogate model can be applied even in the presence of noise; however, as with most regression methods, it is very sensitive to outl…
The acquisition function, a critical component in Bayesian optimization (BO), can often be written as the expectation of a utility function under a surrogate model. However, to ensure that acquisition functions are tractable to optimize, restrictions must be placed on the surrogate model and utility function. To extend BO to a broader class of models and utilities, we propose likelihood-free BO (LFBO), an approach based on likelihood-free inference. LFBO directly models the acquisition function without having to separately perform inference with a probabilistic surrogate model. We show that co…
Variational inference has become a widely used method to approximate posteriors in complex latent variables models. However, deriving a variational inference algorithm generally requires significant model-specific analysis, and these efforts can hinder and deter us from quickly developing and exploring a variety of models for a problem at hand. In this paper, we present a "black box" variational inference algorithm, one that can be quickly applied to many models with little additional derivation. Our method is based on a stochastic optimization of the variational objective where the noisy grad…
The University of Sheffield（谢菲尔德大学）；Newcastle University（纽卡斯尔大学）
Latent force models are systems whereby there is a mechanistic model describing the dynamics of the system state, with some unknown forcing term that is approximated with a Gaussian process. If such dynamics are non-linear, it can be difficult to estimate the posterior state and forcing term jointly, particularly when there are system parameters that also need estimating. This paper uses black-box variational inference to jointly estimate the posterior, designing a multivariate extension to local inverse autoregressive flows as a flexible approximater of the system. We compare estimates on sys…
Recently there has been sustained interest in modifying prediction algorithms to satisfy fairness constraints. These constraints are typically complex nonlinear functionals of the observed data distribution. Focusing on the path-specific causal constraints proposed by Nabi and Shpitser (2018), we introduce new theoretical results and optimization techniques to make model training easier and more accurate. Specifically, we show how to reparameterize the observed data likelihood such that fairness constraints correspond directly to parameters that appear in the likelihood, transforming a complex…
Variational inference is a powerful paradigm for approximate Bayesian inference with a number of appealing properties, including support for model learning and data subsampling. By contrast MCMC methods like Hamiltonian Monte Carlo do not share these properties but remain attractive since, contrary to parametric methods, MCMC is asymptotically unbiased. For these reasons researchers have sought to combine the strengths of both classes of algorithms, with recent approaches coming closer to realizing this vision in practice. However, supporting data subsampling in these hybrid methods can be a c…
Politecnico di Milano（米兰理工大学）；Bocconi University（博科尼大学）
We study online learning problems in which a decision maker has to take a sequence of decisions subject to $m$ long-term constraints. The goal of the decision maker is to maximize their total reward, while at the same time achieving small cumulative constraints violation across the $T$ rounds. We present the first best-of-both-world type algorithm for this general class of problems, with no-regret guarantees both in the case in which rewards and constraints are selected according to an unknown stochastic model, and in the case in which they are selected at each round by an adversary. Our algor…
Helsinki Institute for Information Technology（赫尔辛基信息技术研究所）；Aalto University（阿尔托大学）；University of Oslo（奥斯陆大学）；University of Birmingham（伯明翰大学）；University of Manchester（曼彻斯特大学）
Likelihood-free inference (LFI) has been successfully applied to state-space models, where the likelihood of observations is not available but synthetic observations generated by a black-box simulator can be used for inference instead. However, much of the research up to now have been restricted to cases, in which a model of state transition dynamics can be formulated in advance and the simulation budget is unrestricted. These methods fail to address the problem of state inference when simulations are computationally expensive and the Markovian state transition dynamics are undefined. The appr…
Many real-life problems are represented as a black-box, i.e., the internal workings are inaccessible or a closed-form mathematical expression of the likelihood function cannot be defined. For continuous random variables likelihood-free inference problems can be solved by a group of methods under the name of Approximate Bayesian Computation (ABC). However, a similar approach for discrete random variables is yet to be formulated. Here, we aim to fill this research gap. We propose to use a population-based MCMC ABC framework. Further, we present a valid Markov kernel, and propose a new kernel tha…
Imperial College London（帝国理工学院）；SLAC National Accelerator Laboratory（SLAC国家加速器实验室）；University of Oxford（牛津大学）
We propose a novel method for gradient-based optimization of black-box simulators using differentiable local surrogate models. In fields such as physics and engineering, many processes are modeled with non-differentiable simulators with intractable likelihoods. Optimization of these forward models is particularly challenging, especially when the simulator is stochastic. To address such cases, we introduce the use of deep generative models to iteratively approximate the simulator in local neighborhoods of the parameter space. We demonstrate that these local surrogates can be used to approximate…
University of California, Berkeley（加州大学伯克利分校）；University of Warwick（华威大学）；Swarthmore College（斯沃斯莫尔学院）
An explosion of high-throughput DNA sequencing in the past decade has led to a surge of interest in population-scale inference with whole-genome data. Recent work in population genetics has centered on designing inference methods for relatively simple model classes, and few scalable general-purpose inference techniques exist for more realistic, complex models. To achieve this, two inferential challenges need to be addressed: (1) population data are exchangeable, calling for methods that efficiently exploit the symmetries of the data, and (2) computing likelihoods is intractable as it requires …
University of Michigan at Ann Arbor（密歇根大学安娜堡分校）；University of Texas at Austin（德克萨斯大学奥斯汀分校）
As we collect additional samples from a data population for which a known density function estimate may have been previously obtained by a black box method, the increased complexity of the data set may result in the true density being deviated from the known estimate by a mixture distribution. To model this phenomenon, we consider the \emph{deviating mixture model} $(1-λ^{*})h_0 + λ^{*} (\sum_{i = 1}^{k} p_{i}^{*} f(x|θ_{i}^{*}))$, where $h_0$ is a known density function, while the deviated proportion $λ^{*}$ and latent mixing measure $G_{*} = \sum_{i = 1}^{k} p_{i}^{*} δ_{θ_i^{*}}$ associated…
Bayesian inference is a principled framework for dealing with uncertainty. The practitioner can perform an initial assumption for the physical phenomenon they want to model (prior belief), collect some data and then adjust the initial assumption in the light of the new evidence (posterior belief). Approximate Bayesian Computation (ABC) methods, also known as likelihood-free inference techniques, are a class of models used for performing inference when the likelihood is intractable. The unique requirement of these models is a black-box sampling machine. Due to the modelling-freedom they provide…
