Simulation-based inference with conditional neural density estimators is a powerful approach to solving inverse problems in science. However, these methods typically treat the underlying forward model as a black box, with no way to exploit geometric properties such as equivariances. Equivariances are common in scientific models, however integrating them directly into expressive inference networks (such as normalizing flows) is not straightforward. We here describe an alternative method to incorporate equivariances under joint transformations of parameters and data. Our method -- called group equivariant neural posterior estimation (GNPE) -- is based on self-consistently standardizing the "pose" of the data while estimating the posterior over parameters. It is architecture-independent, and applies both to exact and approximate equivariances. As a real-world application, we use GNPE for amortized inference of astrophysical binary black hole systems from gravitational-wave observations. We show that GNPE achieves state-of-the-art accuracy while reducing inference times by three orders of magnitude.

Semiconductor device models are essential to understand the charge transport in thin film transistors (TFTs). Using these TFT models to draw inference involves estimating parameters used to fit to the experimental data. These experimental data can involve extracted charge carrier mobility or measured current. Estimating these parameters help us draw inferences about device performance. Fitting a TFT model for a given experimental data using the model parameters relies on manual fine tuning of multiple parameters by human experts. Several of these parameters may have confounding effects on the experimental data, making their individual effect extraction a non-intuitive process during manual tuning. To avoid this convoluted process, we propose a new method for automating the model parameter extraction process resulting in an accurate model fitting. In this work, model choice based approximate Bayesian computation (aBc) is used for generating the posterior distribution of the estimated parameters using observed mobility at various gate voltage values. Furthermore, it is shown that the extracted parameters can be accurately predicted from the mobility curves using gradient boosted trees. This work also provides a comparative analysis of the proposed framework with fine-tuned neural networks wherein the proposed framework is shown to perform better.

This is a tutorial and survey paper on Generative Adversarial Network (GAN), adversarial autoencoders, and their variants. We start with explaining adversarial learning and the vanilla GAN. Then, we explain the conditional GAN and DCGAN. The mode collapse problem is introduced and various methods, including minibatch GAN, unrolled GAN, BourGAN, mixture GAN, D2GAN, and Wasserstein GAN, are introduced for resolving this problem. Then, maximum likelihood estimation in GAN are explained along with f-GAN, adversarial variational Bayes, and Bayesian GAN. Then, we cover feature matching in GAN, InfoGAN, GRAN, LSGAN, energy-based GAN, CatGAN, MMD GAN, LapGAN, progressive GAN, triple GAN, LAG, GMAN, AdaGAN, CoGAN, inverse GAN, BiGAN, ALI, SAGAN, Few-shot GAN, SinGAN, and interpolation and evaluation of GAN. Then, we introduce some applications of GAN such as image-to-image translation (including PatchGAN, CycleGAN, DeepFaceDrawing, simulated GAN, interactive GAN), text-to-image translation (including StackGAN), and mixing image characteristics (including FineGAN and MixNMatch). Finally, we explain the autoencoders based on adversarial learning including adversarial autoencoder, PixelGAN, and implicit autoencoder.

Statistical models are central to machine learning with broad applicability across a range of downstream tasks. The models are typically controlled by free parameters that are estimated from data by maximum-likelihood estimation. However, when faced with real-world datasets many of the models run into a critical issue: they are formulated in terms of fully-observed data, whereas in practice the datasets are plagued with missing data. The theory of statistical model estimation from incomplete data is conceptually similar to the estimation of latent-variable models, where powerful tools such as variational inference (VI) exist. However, in contrast to standard latent-variable models, parameter estimation with incomplete data often requires estimating exponentially-many conditional distributions of the missing variables, hence making standard VI methods intractable. We address this gap by introducing variational Gibbs inference (VGI), a new general-purpose method to estimate the parameters of statistical models from incomplete data. We validate VGI on a set of synthetic and real-world estimation tasks, estimating important machine learning models, VAEs and normalising flows, from incomplete data. The proposed method, whilst general-purpose, achieves competitive or better performance than existing model-specific estimation methods.

Bayesian methods involve a prior belief about a model and learning from the data to arrive at a new belief, which is termed the posterior belief. Mathematically, the posterior belief can be derived from the prior belief and the empirical evidence presented by the data using Bayes' rule. In this way Bayesian analysis is a natural statistical machine learning method (see [42, 9, 33, 34, 40, 46, 30, 35] amongst many others), and especially powerful for small datasets, missing data or complex models. From a computational viewpoint, various approaches have been proposed to perform Bayesian analysis, mainly exact (analytical or sampling-based) or approximate inferential approaches. Sampling-based methods like Markov Chain Monte Carlo (MCMC) sampling with its extensions (see [28, 12, 8, 1], amongst others) gained popularity in the 1990's but suffers from slow speed and convergence issues exacerbated by large data and/or complicated models.

Since its inception, the choice modelling field has been dominated by theory-driven modelling approaches. Machine learning offers an alternative data-driven approach for modelling choice behaviour and is increasingly drawing interest in our field. Cross-pollination of machine learning models, techniques and practices could help overcome problems and limitations encountered in the current theory-driven modelling paradigm, such as subjective labour-intensive search processes for model selection, and the inability to work with text and image data. However, despite the potential benefits of using the advances of machine learning to improve choice modelling practices, the choice modelling field has been hesitant to embrace machine learning. This discussion paper aims to consolidate knowledge on the use of machine learning models, techniques and practices for choice modelling, and discuss their potential. Thereby, we hope not only to make the case that further integration of machine learning in choice modelling is beneficial, but also to further facilitate it. To this end, we clarify the similarities and differences between the two modelling paradigms; we review the use of machine learning for choice modelling; and we explore areas of opportunities for embracing machine learning models and techniques to improve our practices. To conclude this discussion paper, we put forward a set of research questions which must be addressed to better understand if and how machine learning can benefit choice modelling.

This thesis is mainly concerned with state-space approaches for solving deep (temporal) Gaussian process (DGP) regression problems. More specifically, we represent DGPs as hierarchically composed systems of stochastic differential equations (SDEs), and we consequently solve the DGP regression problem by using state-space filtering and smoothing methods. The resulting state-space DGP (SS-DGP) models generate a rich class of priors compatible with modelling a number of irregular signals/functions. Moreover, due to their Markovian structure, SS-DGPs regression problems can be solved efficiently by using Bayesian filtering and smoothing methods. The second contribution of this thesis is that we solve continuous-discrete Gaussian filtering and smoothing problems by using the Taylor moment expansion (TME) method. This induces a class of filters and smoothers that can be asymptotically exact in predicting the mean and covariance of stochastic differential equations (SDEs) solutions. Moreover, the TME method and TME filters and smoothers are compatible with simulating SS-DGPs and solving their regression problems. Lastly, this thesis features a number of applications of state-space (deep) GPs. These applications mainly include, (i) estimation of unknown drift functions of SDEs from partially observed trajectories and (ii) estimation of spectro-temporal features of signals.

Estimation of riverbed profiles, also known as bathymetry, plays a vital role in many applications, such as safe and efficient inland navigation, prediction of bank erosion, land subsidence, and flood risk management. The high cost and complex logistics of direct bathymetry surveys, i.e., depth imaging, have encouraged the use of indirect measurements such as surface flow velocities. However, estimating high-resolution bathymetry from indirect measurements is an inverse problem that can be computationally challenging. Here, we propose a reduced-order model (ROM) based approach that utilizes a variational autoencoder (VAE), a type of deep neural network with a narrow layer in the middle, to compress bathymetry and flow velocity information and accelerate bathymetry inverse problems from flow velocity measurements. In our application, the shallow-water equations (SWE) with appropriate boundary conditions (BCs), e.g., the discharge and/or the free surface elevation, constitute the forward problem, to predict flow velocity. Then, ROMs of the SWEs are constructed on a nonlinear manifold of low dimensionality through a variational encoder. Estimation with uncertainty quantification (UQ) is performed on the low-dimensional latent space in a Bayesian setting. We have tested our inversion approach on a one-mile reach of the Savannah River, GA, USA. Once the neural network is trained (offline stage), the proposed technique can perform the inversion operation orders of magnitude faster than traditional inversion methods that are commonly based on linear projections, such as principal component analysis (PCA), or the principal component geostatistical approach (PCGA). Furthermore, tests show that the algorithm can estimate the bathymetry with good accuracy even with sparse flow velocity measurements.

In many contexts it is useful to predict the number of individuals in some population who will initiate a particular activity during a given period. For example, the number of users who will install a software update, the number of customers who will use a new feature on a website or who will participate in an A/B test. In practical settings, there is heterogeneity amongst individuals with regard to the distribution of time until they will initiate. For these reasons it is inappropriate to assume that the number of new individuals observed on successive days will be identically distributed. Given observations on the number of unique users participating in an initial period, we present a simple but novel Bayesian method for predicting the number of additional individuals who will subsequently participate during a subsequent period. We illustrate the performance of the method in predicting sample size in online experimentation.

Inference in deep Bayesian neural networks is only fully understood in the infinite-width limit, where the posterior flexibility afforded by increased depth washes out and the posterior predictive collapses to a shallow Gaussian process. Here, we interpret finite deep linear Bayesian neural networks as data-dependent scale mixtures of Gaussian process predictors across output channels. We leverage this observation to study representation learning in these networks, allowing us to connect limiting results obtained in previous studies within a unified framework. In total, these results advance our analytical understanding of how depth affects inference in a simple class of Bayesian neural networks.