Gaussian Process Tilted Nonparametric Density Estimation using Fisher Divergence Score Matching

We present three Fisher divergence (FD) minimization algorithms for learning Gaussian process (GP) based score models for lower dimensional density estimation problems. The density is formed by multiplying a base multivariate normal distribution with an exponentiated GP refinement, and so we refer to it as a GP-tilted nonparametric density. By representing the GP part of the score as a linear function using the random Fourier feature (RFF) approximation, we show that all learning problems can be solved in closed form. This includes the basic and noise conditional versions of the Fisher divergence, as well as a novel alternative to noise conditional FD models based on variational inference (VI). Here, we propose using an ELBO-like optimization of the approximate posterior with which we derive a Fisher variational predictive distribution. The RFF representation of the GP, which is functionally equivalent to a single layer neural network score model with cosine activation, provides a unique linear form for which all expectations are in closed form. The Gaussian base also helps with tractability of the VI approximation. We demonstrate our three learning algorithms, as well as a MAP baseline algorithm, on several low dimensional density estimation problems. The closed-form nature of the learning problem removes the reliance on iterative algorithms, making this technique particularly well-suited to large data sets.

Information Geometry and Beta Link for Optimizing Sparse Variational Student-t Processes

Recently, a sparse version of Student-t Processes, termed sparse variational Student-t Processes, has been proposed to enhance computational efficiency and flexibility for real-world datasets using stochastic gradient descent. However, traditional gradient descent methods like Adam may not fully exploit the parameter space geometry, potentially leading to slower convergence and suboptimal performance. To mitigate these issues, we adopt natural gradient methods from information geometry for variational parameter optimization of Student-t Processes. This approach leverages the curvature and structure of the parameter space, utilizing tools such as the Fisher information matrix which is linked to the Beta function in our model. This method provides robust mathematical support for the natural gradient algorithm when using Student's t-distribution as the variational distribution. Additionally, we present a mini-batch algorithm for efficiently computing natural gradients. Experimental results across four benchmark datasets demonstrate that our method consistently accelerates convergence speed.

Fully Bayesian Differential Gaussian Processes through Stochastic Differential Equations

Traditional deep Gaussian processes model the data evolution using a discrete hierarchy, whereas differential Gaussian processes (DIFFGPs) represent the evolution as an infinitely deep Gaussian process. However, prior DIFFGP methods often overlook the uncertainty of kernel hyperparameters and assume them to be fixed and time-invariant, failing to leverage the unique synergy between continuous-time models and approximate inference. In this work, we propose a fully Bayesian approach that treats the kernel hyperparameters as random variables and constructs coupled stochastic differential equations (SDEs) to learn their posterior distribution and that of inducing points. By incorporating estimation uncertainty on hyperparameters, our method enhances the model's flexibility and adaptability to complex dynamics. Additionally, our approach provides a time-varying, comprehensive, and realistic posterior approximation through coupling variables using SDE methods. Experimental results demonstrate the advantages of our method over traditional approaches, showcasing its superior performance in terms of flexibility, accuracy, and other metrics. Our work opens up exciting research avenues for advancing Bayesian inference and offers a powerful modeling tool for continuous-time Gaussian processes.

Flexible Bayesian Last Layer Models Using Implicit Priors and Diffusion Posterior Sampling

Bayesian Last Layer (BLL) models focus solely on uncertainty in the output layer of neural networks, demonstrating comparable performance to more complex Bayesian models. However, the use of Gaussian priors for last layer weights in Bayesian Last Layer (BLL) models limits their expressive capacity when faced with non-Gaussian, outlier-rich, or high-dimensional datasets. To address this shortfall, we introduce a novel approach that combines diffusion techniques and implicit priors for variational learning of Bayesian last layer weights. This method leverages implicit distributions for modeling weight priors in BLL, coupled with diffusion samplers for approximating true posterior predictions, thereby establishing a comprehensive Bayesian prior and posterior estimation strategy. By delivering an explicit and computationally efficient variational lower bound, our method aims to augment the expressive abilities of BLL models, enhancing model accuracy, calibration, and out-of-distribution detection proficiency. Through detailed exploration and experimental validation, We showcase the method's potential for improving predictive accuracy and uncertainty quantification while ensuring computational efficiency.

Sparse Inducing Points in Deep Gaussian Processes: Enhancing Modeling with Denoising Diffusion Variational Inference

Deep Gaussian processes (DGPs) provide a robust paradigm for Bayesian deep learning. In DGPs, a set of sparse integration locations called inducing points are selected to approximate the posterior distribution of the model. This is done to reduce computational complexity and improve model efficiency. However, inferring the posterior distribution of inducing points is not straightforward. Traditional variational inference approaches to posterior approximation often lead to significant bias. To address this issue, we propose an alternative method called Denoising Diffusion Variational Inference (DDVI) that uses a denoising diffusion stochastic differential equation (SDE) to generate posterior samples of inducing variables. We rely on score matching methods for denoising diffusion model to approximate score functions with a neural network. Furthermore, by combining classical mathematical theory of SDEs with the minimization of KL divergence between the approximate and true processes, we propose a novel explicit variational lower bound for the marginal likelihood function of DGP. Through experiments on various datasets and comparisons with baseline methods, we empirically demonstrate the effectiveness of DDVI for posterior inference of inducing points for DGP models.

Entropy-Informed Weighting Channel Normalizing Flow

Normalizing Flows (NFs) have gained popularity among deep generative models due to their ability to provide exact likelihood estimation and efficient sampling. However, a crucial limitation of NFs is their substantial memory requirements, arising from maintaining the dimension of the latent space equal to that of the input space. Multi-scale architectures bypass this limitation by progressively reducing the dimension of latent variables while ensuring reversibility. Existing multi-scale architectures split the latent variables in a simple, static manner at the channel level, compromising NFs' expressive power. To address this issue, we propose a regularized and feature-dependent $\mathtt{Shuffle}$ operation and integrate it into vanilla multi-scale architecture. This operation heuristically generates channel-wise weights and adaptively shuffles latent variables before splitting them with these weights. We observe that such operation guides the variables to evolve in the direction of entropy increase, hence we refer to NFs with the $\mathtt{Shuffle}$ operation as \emph{Entropy-Informed Weighting Channel Normalizing Flow} (EIW-Flow). Experimental results indicate that the EIW-Flow achieves state-of-the-art density estimation results and comparable sample quality on CIFAR-10, CelebA and ImageNet datasets, with negligible additional computational overhead.

Gaussian Process Neural Additive Models

Deep neural networks have revolutionized many fields, but their black-box nature also occasionally prevents their wider adoption in fields such as healthcare and finance, where interpretable and explainable models are required. The recent development of Neural Additive Models (NAMs) is a significant step in the direction of interpretable deep learning for tabular datasets. In this paper, we propose a new subclass of NAMs that use a single-layer neural network construction of the Gaussian process via random Fourier features, which we call Gaussian Process Neural Additive Models (GP-NAM). GP-NAMs have the advantage of a convex objective function and number of trainable parameters that grows linearly with feature dimensionality. It suffers no loss in performance compared to deeper NAM approaches because GPs are well-suited for learning complex non-parametric univariate functions. We demonstrate the performance of GP-NAM on several tabular datasets, showing that it achieves comparable or better performance in both classification and regression tasks with a large reduction in the number of parameters.

Double Normalizing Flows: Flexible Bayesian Gaussian Process ODEs Learning

Recently, Gaussian processes have been utilized to model the vector field of continuous dynamical systems. Bayesian inference for such models \cite{hegde2022variational} has been extensively studied and has been applied in tasks such as time series prediction, providing uncertain estimates. However, previous Gaussian Process Ordinary Differential Equation (ODE) models may underperform on datasets with non-Gaussian process priors, as their constrained priors and mean-field posteriors may lack flexibility. To address this limitation, we incorporate normalizing flows to reparameterize the vector field of ODEs, resulting in a more flexible and expressive prior distribution. Additionally, due to the analytically tractable probability density functions of normalizing flows, we apply them to the posterior inference of GP ODEs, generating a non-Gaussian posterior. Through these dual applications of normalizing flows, our model improves accuracy and uncertainty estimates for Bayesian Gaussian Process ODEs. The effectiveness of our approach is demonstrated on simulated dynamical systems and real-world human motion data, including tasks such as time series prediction and missing data recovery. Experimental results indicate that our proposed method effectively captures model uncertainty while improving accuracy.

Bayesian Beta-Bernoulli Process Sparse Coding with Deep Neural Networks

Several approximate inference methods have been proposed for deep discrete latent variable models. However, non-parametric methods which have previously been successfully employed for classical sparse coding models have largely been unexplored in the context of deep models. We propose a non-parametric iterative algorithm for learning discrete latent representations in such deep models. Additionally, to learn scale invariant discrete features, we propose local data scaling variables. Lastly, to encourage sparsity in our representations, we propose a Beta-Bernoulli process prior on the latent factors. We evaluate our spare coding model coupled with different likelihood models. We evaluate our method across datasets with varying characteristics and compare our results to current amortized approximate inference methods.

Nonlinear Kalman Filtering with Reparametrization Gradients

We introduce a novel nonlinear Kalman filter that utilizes reparametrization gradients. The widely used parametric approximation is based on a jointly Gaussian assumption of the state-space model, which is in turn equivalent to minimizing an approximation to the Kullback-Leibler divergence. It is possible to obtain better approximations using the alpha divergence, but the resulting problem is substantially more complex. In this paper, we introduce an alternate formulation based on an energy function, which can be optimized instead of the alpha divergence. The optimization can be carried out using reparametrization gradients, a technique that has recently been utilized in a number of deep learning models.