Normalizing flows are a flexible class of probability distributions, expressed as transformations of a simple base distribution. A limitation of standard normalizing flows is representing distributions with heavy tails, which arise in applications to both density estimation and variational inference. A popular current solution to this problem is to use a heavy tailed base distribution. Examples include the tail adaptive flow (TAF) methods of Laszkiewicz et al (2022). We argue this can lead to poor performance due to the difficulty of optimising neural networks, such as normalizing flows, under heavy tailed input. This problem is demonstrated in our paper. We propose an alternative: use a Gaussian base distribution and a final transformation layer which can produce heavy tails. We call this approach tail transform flow (TTF). Experimental results show this approach outperforms current methods, especially when the target distribution has large dimension or tail weight.
Effective clustering of biomedical data is crucial in precision medicine, enabling accurate stratifiction of patients or samples. However, the growth in availability of high-dimensional categorical data, including `omics data, necessitates computationally efficient clustering algorithms. We present VICatMix, a variational Bayesian finite mixture model designed for the clustering of categorical data. The use of variational inference (VI) in its training allows the model to outperform competitors in term of efficiency, while maintaining high accuracy. VICatMix furthermore performs variable selection, enhancing its performance on high-dimensional, noisy data. The proposed model incorporates summarisation and model averaging to mitigate poor local optima in VI, allowing for improved estimation of the true number of clusters simultaneously with feature saliency. We demonstrate the performance of VICatMix with both simulated and real-world data, including applications to datasets from The Cancer Genome Atlas (TCGA), showing its use in cancer subtyping and driver gene discovery. We demonstrate VICatMix's utility in integrative cluster analysis with different `omics datasets, enabling the discovery of novel subtypes. \textbf{Availability:} VICatMix is freely available as an R package, incorporating C++ for faster computation, at \url{https://github.com/j-ackierao/VICatMix}.
Compared to the wide array of advanced Monte Carlo methods supported by modern probabilistic programming languages (PPLs), PPL support for variational inference (VI) is less developed: users are typically limited to a predefined selection of variational objectives and gradient estimators, which are implemented monolithically (and without formal correctness arguments) in PPL backends. In this paper, we propose a more modular approach to supporting variational inference in PPLs, based on compositional program transformation. In our approach, variational objectives are expressed as programs, that may employ first-class constructs for computing densities of and expected values under user-defined models and variational families. We then transform these programs systematically into unbiased gradient estimators for optimizing the objectives they define. Our design enables modular reasoning about many interacting concerns, including automatic differentiation, density accumulation, tracing, and the application of unbiased gradient estimation strategies. Additionally, relative to existing support for VI in PPLs, our design increases expressiveness along three axes: (1) it supports an open-ended set of user-defined variational objectives, rather than a fixed menu of options; (2) it supports a combinatorial space of gradient estimation strategies, many not automated by today's PPLs; and (3) it supports a broader class of models and variational families, because it supports constructs for approximate marginalization and normalization (previously introduced only for Monte Carlo inference). We implement our approach in an extension to the Gen probabilistic programming system (genjax.vi, implemented in JAX), and evaluate on several deep generative modeling tasks, showing minimal performance overhead vs. hand-coded implementations and performance competitive with well-established open-source PPLs.
In online advertising, marketing mix modeling (MMM) is employed to predict the gross merchandise volume (GMV) of brand shops and help decision-makers to adjust the budget allocation of various advertising channels. Traditional MMM methods leveraging regression techniques can fail in handling the complexity of marketing. Although some efforts try to encode the causal structures for better prediction, they have the strict restriction that causal structures are prior-known and unchangeable. In this paper, we define a new causal MMM problem that automatically discovers the interpretable causal structures from data and yields better GMV predictions. To achieve causal MMM, two essential challenges should be addressed: (1) Causal Heterogeneity. The causal structures of different kinds of shops vary a lot. (2) Marketing Response Patterns. Various marketing response patterns i.e., carryover effect and shape effect, have been validated in practice. We argue that causal MMM needs dynamically discover specific causal structures for different shops and the predictions should comply with the prior known marketing response patterns. Thus, we propose CausalMMM that integrates Granger causality in a variational inference framework to measure the causal relationships between different channels and predict the GMV with the regularization of both temporal and saturation marketing response patterns. Extensive experiments show that CausalMMM can not only achieve superior performance of causal structure learning on synthetic datasets with improvements of 5.7%\sim 7.1%, but also enhance the GMV prediction results on a representative E-commerce platform.
Stochastic video generation is particularly challenging when the camera is mounted on a moving platform, as camera motion interacts with observed image pixels, creating complex spatio-temporal dynamics and making the problem partially observable. Existing methods typically address this by focusing on raw pixel-level image reconstruction without explicitly modelling camera motion dynamics. We propose a solution by considering camera motion or action as part of the observed image state, modelling both image and action within a multi-modal learning framework. We introduce three models: Video Generation with Learning Action Prior (VG-LeAP) treats the image-action pair as an augmented state generated from a single latent stochastic process and uses variational inference to learn the image-action latent prior; Causal-LeAP, which establishes a causal relationship between action and the observed image frame at time $t$, learning an action prior conditioned on the observed image states; and RAFI, which integrates the augmented image-action state concept into flow matching with diffusion generative processes, demonstrating that this action-conditioned image generation concept can be extended to other diffusion-based models. We emphasize the importance of multi-modal training in partially observable video generation problems through detailed empirical studies on our new video action dataset, RoAM.
In this paper, we present Period Singer, a novel end-to-end singing voice synthesis (SVS) model that utilizes variational inference for periodic and aperiodic components, aimed at producing natural-sounding waveforms. Recent end-to-end SVS models have demonstrated the capability of synthesizing high-fidelity singing voices. However, owing to deterministic pitch conditioning, they do not fully address the one-to-many problem. To address this problem, we present the Period Singer architecture, which integrates variational autoencoders for the periodic and aperiodic components. Additionally, our methodology eliminates the dependency on an external aligner by estimating the phoneme alignment through a monotonic alignment search within note boundaries. Our empirical evaluations show that Period Singer outperforms existing end-to-end SVS models on Mandarin and Korean datasets. The efficacy of the proposed method was further corroborated by ablation studies.
This work introduces Variational Diffusion Distillation (VDD), a novel method that distills denoising diffusion policies into Mixtures of Experts (MoE) through variational inference. Diffusion Models are the current state-of-the-art in generative modeling due to their exceptional ability to accurately learn and represent complex, multi-modal distributions. This ability allows Diffusion Models to replicate the inherent diversity in human behavior, making them the preferred models in behavior learning such as Learning from Human Demonstrations (LfD). However, diffusion models come with some drawbacks, including the intractability of likelihoods and long inference times due to their iterative sampling process. The inference times, in particular, pose a significant challenge to real-time applications such as robot control. In contrast, MoEs effectively address the aforementioned issues while retaining the ability to represent complex distributions but are notoriously difficult to train. VDD is the first method that distills pre-trained diffusion models into MoE models, and hence, combines the expressiveness of Diffusion Models with the benefits of Mixture Models. Specifically, VDD leverages a decompositional upper bound of the variational objective that allows the training of each expert separately, resulting in a robust optimization scheme for MoEs. VDD demonstrates across nine complex behavior learning tasks, that it is able to: i) accurately distill complex distributions learned by the diffusion model, ii) outperform existing state-of-the-art distillation methods, and iii) surpass conventional methods for training MoE.
In this paper, we rigorously derive Central Limit Theorems (CLT) for Bayesian two-layerneural networks in the infinite-width limit and trained by variational inference on a regression task. The different networks are trained via different maximization schemes of the regularized evidence lower bound: (i) the idealized case with exact estimation of a multiple Gaussian integral from the reparametrization trick, (ii) a minibatch scheme using Monte Carlo sampling, commonly known as Bayes-by-Backprop, and (iii) a computationally cheaper algorithm named Minimal VI. The latter was recently introduced by leveraging the information obtained at the level of the mean-field limit. Laws of large numbers are already rigorously proven for the three schemes that admits the same asymptotic limit. By deriving CLT, this work shows that the idealized and Bayes-by-Backprop schemes have similar fluctuation behavior, that is different from the Minimal VI one. Numerical experiments then illustrate that the Minimal VI scheme is still more efficient, in spite of bigger variances, thanks to its important gain in computational complexity.
Normalizing Flows (NFs) are powerful and efficient models for density estimation. When modeling densities on manifolds, NFs can be generalized to injective flows but the Jacobian determinant becomes computationally prohibitive. Current approaches either consider bounds on the log-likelihood or rely on some approximations of the Jacobian determinant. In contrast, we propose injective flows for star-like manifolds and show that for such manifolds we can compute the Jacobian determinant exactly and efficiently, with the same cost as NFs. This aspect is particularly relevant for variational inference settings, where no samples are available and only some unnormalized target is known. Among many, we showcase the relevance of modeling densities on star-like manifolds in two settings. Firstly, we introduce a novel Objective Bayesian approach for penalized likelihood models by interpreting level-sets of the penalty as star-like manifolds. Secondly, we consider probabilistic mixing models and introduce a general method for variational inference by defining the posterior of mixture weights on the probability simplex.
Scientific Machine Learning is a new class of approaches that integrate physical knowledge and mechanistic models with data-driven techniques for uncovering governing equations of complex processes. Among the available approaches, Universal Differential Equations (UDEs) are used to combine prior knowledge in the form of mechanistic formulations with universal function approximators, like neural networks. Integral to the efficacy of UDEs is the joint estimation of parameters within mechanistic formulations and the universal function approximators using empirical data. The robustness and applicability of resultant models, however, hinge upon the rigorous quantification of uncertainties associated with these parameters, as well as the predictive capabilities of the overall model or its constituent components. With this work, we provide a formalisation of uncertainty quantification (UQ) for UDEs and investigate important frequentist and Bayesian methods. By analysing three synthetic examples of varying complexity, we evaluate the validity and efficiency of ensembles, variational inference and Markov chain Monte Carlo sampling as epistemic UQ methods for UDEs.
The problem of Domain Adaptive in the field of Object Detection involves the transfer of object detection models from labeled source domains to unannotated target domains. Recent advancements in this field aim to address domain discrepancies by aligning pixel-pairs across domains within a non-Euclidean graphical space, thereby minimizing semantic distribution variance. Despite their remarkable achievements, these methods often use coarse semantic representations to model graphs, mainly due to ignoring non-informative elements and failing to focus on precise semantic alignment. Additionally, the generation of coarse graphs inherently introduces abnormal nodes, posing challenges and potentially biasing domain adaptation outcomes. Consequently, we propose a framework, which utilizes the Graph Generation to enhance the quality of DAOD (\method{}). Specifically, we introduce a Node Refinement module that utilizes a memory bank to reconstruct noisy sampled nodes while applying contrastive regularization to noisy features. To enhance semantic alignment, we propose separating domain-specific styles from category invariance encoded within graph covariances, which allows us to selectively remove domain-specific styles while preserving category-invariant information, thus facilitating more accurate semantic alignment across different domains. Furthermore, we propose a Graph Optimization adaptor, leveraging variational inference to mitigate the impact of abnormal nodes. Extensive experimentation across three adaptation benchmarks validates that \method{} achieves state-of-the-art performance in the task of unsupervised domain adaptation.
The Coordinate Ascent Variational Inference scheme is a popular algorithm used to compute the mean-field approximation of a probability distribution of interest. We analyze its random scan version, under log-concavity assumptions on the target density. Our approach builds on the recent work of M. Arnese and D. Lacker, \emph{Convergence of coordinate ascent variational inference for log-concave measures via optimal transport} [arXiv:2404.08792] which studies the deterministic scan version of the algorithm, phrasing it as a block-coordinate descent algorithm in the space of probability distributions endowed with the geometry of optimal transport. We obtain tight rates for the random scan version, which imply that the total number of factor updates required to converge scales linearly with the condition number and the number of blocks of the target distribution. By contrast, available bounds for the deterministic scan case scale quadratically in the same quantities, which is analogue to what happens for optimization of convex functions in Euclidean spaces.
Mixture variational distributions in black box variational inference (BBVI) have demonstrated impressive results in challenging density estimation tasks. However, currently scaling the number of mixture components can lead to a linear increase in the number of learnable parameters and a quadratic increase in inference time due to the evaluation of the evidence lower bound (ELBO). Our two key contributions address these limitations. First, we introduce the novel Multiple Importance Sampling Variational Autoencoder (MISVAE), which amortizes the mapping from input to mixture-parameter space using one-hot encodings. Fortunately, with MISVAE, each additional mixture component incurs a negligible increase in network parameters. Second, we construct two new estimators of the ELBO for mixtures in BBVI, enabling a tremendous reduction in inference time with marginal or even improved impact on performance. Collectively, our contributions enable scalability to hundreds of mixture components and provide superior estimation performance in shorter time, with fewer network parameters compared to previous Mixture VAEs. Experimenting with MISVAE, we achieve astonishing, SOTA results on MNIST. Furthermore, we empirically validate our estimators in other BBVI settings, including Bayesian phylogenetic inference, where we improve inference times for the SOTA mixture model on eight data sets.
Monte Carlo methods, Variational Inference, and their combinations play a pivotal role in sampling from intractable probability distributions. However, current studies lack a unified evaluation framework, relying on disparate performance measures and limited method comparisons across diverse tasks, complicating the assessment of progress and hindering the decision-making of practitioners. In response to these challenges, our work introduces a benchmark that evaluates sampling methods using a standardized task suite and a broad range of performance criteria. Moreover, we study existing metrics for quantifying mode collapse and introduce novel metrics for this purpose. Our findings provide insights into strengths and weaknesses of existing sampling methods, serving as a valuable reference for future developments. The code is publicly available here.
We present a formulation of flow matching as variational inference, which we refer to as variational flow matching (VFM). Based on this formulation we develop CatFlow, a flow matching method for categorical data. CatFlow is easy to implement, computationally efficient, and achieves strong results on graph generation tasks. In VFM, the objective is to approximate the posterior probability path, which is a distribution over possible end points of a trajectory. We show that VFM admits both the CatFlow objective and the original flow matching objective as special cases. We also relate VFM to score-based models, in which the dynamics are stochastic rather than deterministic, and derive a bound on the model likelihood based on a reweighted VFM objective. We evaluate CatFlow on one abstract graph generation task and two molecular generation tasks. In all cases, CatFlow exceeds or matches performance of the current state-of-the-art models.
Several disciplines, such as econometrics, neuroscience, and computational psychology, study the dynamic interactions between variables over time. A Bayesian nonparametric model known as the Wishart process has been shown to be effective in this situation, but its inference remains highly challenging. In this work, we introduce a Sequential Monte Carlo (SMC) sampler for the Wishart process, and show how it compares to conventional inference approaches, namely MCMC and variational inference. Using simulations we show that SMC sampling results in the most robust estimates and out-of-sample predictions of dynamic covariance. SMC especially outperforms the alternative approaches when using composite covariance functions with correlated parameters. We demonstrate the practical applicability of our proposed approach on a dataset of clinical depression (n=1), and show how using an accurate representation of the posterior distribution can be used to test for dynamics on covariance
We propose an algorithm capable of identifying and eliminating irrelevant layers of a neural network during the early stages of training. In contrast to weight or filter-level pruning, layer pruning reduces the harder to parallelize sequential computation of a neural network. We employ a structure using residual connections around nonlinear network sections that allow the flow of information through the network once a nonlinear section is pruned. Our approach is based on variational inference principles using Gaussian scale mixture priors on the neural network weights and allows for substantial cost savings during both training and inference. More specifically, the variational posterior distribution of scalar Bernoulli random variables multiplying a layer weight matrix of its nonlinear sections is learned, similarly to adaptive layer-wise dropout. To overcome challenges of concurrent learning and pruning such as premature pruning and lack of robustness with respect to weight initialization or the size of the starting network, we adopt the "flattening" hyper-prior on the prior parameters. We prove that, as a result of its usage, the solutions of the resulting optimization problem describe deterministic networks with parameters of the posterior distribution at either 0 or 1. We formulate a projected SGD algorithm and prove its convergence to such a solution using stochastic approximation results. In particular, we prove conditions that lead to a layer's weights converging to zero and derive practical pruning conditions from the theoretical results. The proposed algorithm is evaluated on the MNIST, CIFAR-10 and ImageNet datasets and common LeNet, VGG16 and ResNet architectures. The simulations demonstrate that our method achieves state-of the-art performance for layer pruning at reduced computational cost in distinction to competing methods due to the concurrent training and pruning.
To obtain high-resolution images of subsurface structures from seismic data, seismic imaging techniques such as Full Waveform Inversion (FWI) serve as crucial tools. However, FWI involves solving a nonlinear and often non-unique inverse problem, presenting challenges such as local minima trapping and inadequate handling of inherent uncertainties. In addressing these challenges, we propose leveraging deep generative models as the prior distribution of geophysical parameters for stochastic Bayesian inversion. This approach integrates the adjoint state gradient for efficient back-propagation from the numerical solution of partial differential equations. Additionally, we introduce explicit and implicit variational Bayesian inference methods. The explicit method computes variational distribution density using a normalizing flow-based neural network, enabling computation of the Bayesian posterior of parameters. Conversely, the implicit method employs an inference network attached to a pretrained generative model to estimate density, incorporating an entropy estimator. Furthermore, we also experimented with the Stein Variational Gradient Descent (SVGD) method as another variational inference technique, using particles. We compare these variational Bayesian inference methods with conventional Markov chain Monte Carlo (McMC) sampling. Each method is able to quantify uncertainties and to generate seismic data-conditioned realizations of subsurface geophysical parameters. This framework provides insights into subsurface structures while accounting for inherent uncertainties.
Current approaches to model-based offline reinforcement learning often incorporate uncertainty-based reward penalization to address the distributional shift problem. These approaches, commonly known as pessimistic value iteration, use Monte Carlo sampling to estimate the Bellman target to perform temporal difference-based policy evaluation. We find out that the randomness caused by this sampling step significantly delays convergence. We present a theoretical result demonstrating the strong dependency of suboptimality on the number of Monte Carlo samples taken per Bellman target calculation. Our main contribution is a deterministic approximation to the Bellman target that uses progressive moment matching, a method developed originally for deterministic variational inference. The resulting algorithm, which we call Moment Matching Offline Model-Based Policy Optimization (MOMBO), propagates the uncertainty of the next state through a nonlinear Q-network in a deterministic fashion by approximating the distributions of hidden layer activations by a normal distribution. We show that it is possible to provide tighter guarantees for the suboptimality of MOMBO than the existing Monte Carlo sampling approaches. We also observe MOMBO to converge faster than these approaches in a large set of benchmark tasks.
Variational inference (VI) is a popular approach in Bayesian inference, that looks for the best approximation of the posterior distribution within a parametric family, minimizing a loss that is typically the (reverse) Kullback-Leibler (KL) divergence. Despite its empirical success, the theoretical properties of VI have only received attention recently, and mostly when the parametric family is the one of Gaussians. This work aims to contribute to the theoretical study of VI in the non-Gaussian case by investigating the setting of Mixture of Gaussians with fixed covariance and constant weights. In this view, VI over this specific family can be casted as the minimization of a Mollified relative entropy, i.e. the KL between the convolution (with respect to a Gaussian kernel) of an atomic measure supported on Diracs, and the target distribution. The support of the atomic measure corresponds to the localization of the Gaussian components. Hence, solving variational inference becomes equivalent to optimizing the positions of the Diracs (the particles), which can be done through gradient descent and takes the form of an interacting particle system. We study two sources of error of variational inference in this context when optimizing the mollified relative entropy. The first one is an optimization result, that is a descent lemma establishing that the algorithm decreases the objective at each iteration. The second one is an approximation error, that upper bounds the objective between an optimal finite mixture and the target distribution.