Schr\"odinger bridge (SB) has emerged as the go-to method for optimizing transportation plans in diffusion models. However, SB requires estimating the intractable forward score functions, inevitably resulting in the costly implicit training loss based on simulated trajectories. To improve the scalability while preserving efficient transportation plans, we leverage variational inference to linearize the forward score functions (variational scores) of SB and restore simulation-free properties in training backward scores. We propose the variational Schr\"odinger diffusion model (VSDM), where the forward process is a multivariate diffusion and the variational scores are adaptively optimized for efficient transport. Theoretically, we use stochastic approximation to prove the convergence of the variational scores and show the convergence of the adaptively generated samples based on the optimal variational scores. Empirically, we test the algorithm in simulated examples and observe that VSDM is efficient in generations of anisotropic shapes and yields straighter sample trajectories compared to the single-variate diffusion. We also verify the scalability of the algorithm in real-world data and achieve competitive unconditional generation performance in CIFAR10 and conditional generation in time series modeling. Notably, VSDM no longer depends on warm-up initializations and has become tuning-friendly in training large-scale experiments.
Dimensionality reduction is crucial for analyzing large-scale single-cell RNA-seq data. Gaussian Process Latent Variable Models (GPLVMs) offer an interpretable dimensionality reduction method, but current scalable models lack effectiveness in clustering cell types. We introduce an improved model, the amortized stochastic variational Bayesian GPLVM (BGPLVM), tailored for single-cell RNA-seq with specialized encoder, kernel, and likelihood designs. This model matches the performance of the leading single-cell variational inference (scVI) approach on synthetic and real-world COVID datasets and effectively incorporates cell-cycle and batch information to reveal more interpretable latent structures as we demonstrate on an innate immunity dataset.
Bayesian Neural Networks (BNNs) extend traditional neural networks to provide uncertainties associated with their outputs. On the forward pass through a BNN, predictions (and their uncertainties) are made either by Monte Carlo sampling network weights from the learned posterior or by analytically propagating statistical moments through the network. Though flexible, Monte Carlo sampling is computationally expensive and can be infeasible or impractical under resource constraints or for large networks. While moment propagation can ameliorate the computational costs of BNN inference, it can be difficult or impossible for networks with arbitrary nonlinearities, thereby restricting the possible set of network layers permitted with such a scheme. In this work, we demonstrate a simple yet effective approach for propagating statistical moments through arbitrary nonlinearities with only 3 deterministic samples, enabling few-sample variational inference of BNNs without restricting the set of network layers used. Furthermore, we leverage this approach to demonstrate a novel nonlinear activation function that we use to inject physics-informed prior information into output nodes of a BNN.
Bayesian few-shot classification has been a focal point in the field of few-shot learning. This paper seamlessly integrates mirror descent-based variational inference into Gaussian process-based few-shot classification, addressing the challenge of non-conjugate inference. By leveraging non-Euclidean geometry, mirror descent achieves accelerated convergence by providing the steepest descent direction along the corresponding manifold. It also exhibits the parameterization invariance property concerning the variational distribution. Experimental results demonstrate competitive classification accuracy, improved uncertainty quantification, and faster convergence compared to baseline models. Additionally, we investigate the impact of hyperparameters and components. Code is publicly available at https://github.com/keanson/MD-BSFC.
Learning expressive stochastic policies instead of deterministic ones has been proposed to achieve better stability, sample complexity, and robustness. Notably, in Maximum Entropy Reinforcement Learning (MaxEnt RL), the policy is modeled as an expressive Energy-Based Model (EBM) over the Q-values. However, this formulation requires the estimation of the entropy of such EBMs, which is an open problem. To address this, previous MaxEnt RL methods either implicitly estimate the entropy, resulting in high computational complexity and variance (SQL), or follow a variational inference procedure that fits simplified actor distributions (e.g., Gaussian) for tractability (SAC). We propose Stein Soft Actor-Critic (S$^2$AC), a MaxEnt RL algorithm that learns expressive policies without compromising efficiency. Specifically, S$^2$AC uses parameterized Stein Variational Gradient Descent (SVGD) as the underlying policy. We derive a closed-form expression of the entropy of such policies. Our formula is computationally efficient and only depends on first-order derivatives and vector products. Empirical results show that S$^2$AC yields more optimal solutions to the MaxEnt objective than SQL and SAC in the multi-goal environment, and outperforms SAC and SQL on the MuJoCo benchmark. Our code is available at: https://github.com/SafaMessaoud/S2AC-Energy-Based-RL-with-Stein-Soft-Actor-Critic
Predictive uncertainty quantification is crucial for reliable decision-making in various applied domains. Bayesian neural networks offer a powerful framework for this task. However, defining meaningful priors and ensuring computational efficiency remain significant challenges, especially for complex real-world applications. This paper addresses these challenges by proposing a novel neural adaptive empirical Bayes (NA-EB) framework. NA-EB leverages a class of implicit generative priors derived from low-dimensional distributions. This allows for efficient handling of complex data structures and effective capture of underlying relationships in real-world datasets. The proposed NA-EB framework combines variational inference with a gradient ascent algorithm. This enables simultaneous hyperparameter selection and approximation of the posterior distribution, leading to improved computational efficiency. We establish the theoretical foundation of the framework through posterior and classification consistency. We demonstrate the practical applications of our framework through extensive evaluations on a variety of tasks, including the two-spiral problem, regression, 10 UCI datasets, and image classification tasks on both MNIST and CIFAR-10 datasets. The results of our experiments highlight the superiority of our proposed framework over existing methods, such as sparse variational Bayesian and generative models, in terms of prediction accuracy and uncertainty quantification.
The information bottleneck (IB) approach is popular to improve the generalization, robustness and explainability of deep neural networks. Essentially, it aims to find a minimum sufficient representation $\mathbf{t}$ by striking a trade-off between a compression term $I(\mathbf{x};\mathbf{t})$ and a prediction term $I(y;\mathbf{t})$, where $I(\cdot;\cdot)$ refers to the mutual information (MI). MI is for the IB for the most part expressed in terms of the Kullback-Leibler (KL) divergence, which in the regression case corresponds to prediction based on mean squared error (MSE) loss with Gaussian assumption and compression approximated by variational inference. In this paper, we study the IB principle for the regression problem and develop a new way to parameterize the IB with deep neural networks by exploiting favorable properties of the Cauchy-Schwarz (CS) divergence. By doing so, we move away from MSE-based regression and ease estimation by avoiding variational approximations or distributional assumptions. We investigate the improved generalization ability of our proposed CS-IB and demonstrate strong adversarial robustness guarantees. We demonstrate its superior performance on six real-world regression tasks over other popular deep IB approaches. We additionally observe that the solutions discovered by CS-IB always achieve the best trade-off between prediction accuracy and compression ratio in the information plane. The code is available at \url{https://github.com/SJYuCNEL/Cauchy-Schwarz-Information-Bottleneck}.
We propose a novel method ($floZ$), based on normalizing flows, to estimate the Bayesian evidence (and its numerical uncertainty) from a pre-existing set of samples drawn from the unnormalized posterior distribution. We validate it on distributions whose evidence is known analytically, up to 15 parameter space dimensions, and compare with two state-of-the-art techniques for estimating the evidence: nested sampling (which computes the evidence as its main target) and a $k$-nearest-neighbors technique that produces evidence estimates from posterior samples. Provided representative samples from the target posterior are available, our method is more robust to posterior distributions with sharp features, especially in higher dimensions. For a simple multivariate Gaussian, we demonstrate its accuracy for up to 200 dimensions with $10^5$ posterior samples. $floZ$ has wide applicability, e.g., to estimate evidence from variational inference, Markov Chain Monte Carlo samples, or any other method that delivers samples and their likelihood from the unnormalized posterior density. As a physical application, we use $floZ$ to compute the Bayes factor for the presence of the first overtone in the ringdown signal of the gravitational wave data of GW150914, finding good agreement with nested sampling.
We introduce a deterministic variational formulation for training Bayesian last layer neural networks. This yields a sampling-free, single-pass model and loss that effectively improves uncertainty estimation. Our variational Bayesian last layer (VBLL) can be trained and evaluated with only quadratic complexity in last layer width, and is thus (nearly) computationally free to add to standard architectures. We experimentally investigate VBLLs, and show that they improve predictive accuracy, calibration, and out of distribution detection over baselines across both regression and classification. Finally, we investigate combining VBLL layers with variational Bayesian feature learning, yielding a lower variance collapsed variational inference method for Bayesian neural networks.
The application of artificial intelligence (AI) models in fields such as engineering is limited by the known difficulty of quantifying the reliability of an AI's decision. A well-calibrated AI model must correctly report its accuracy on in-distribution (ID) inputs, while also enabling the detection of out-of-distribution (OOD) inputs. A conventional approach to improve calibration is the application of Bayesian ensembling. However, owing to computational limitations and model misspecification, practical ensembling strategies do not necessarily enhance calibration. This paper proposes an extension of variational inference (VI)-based Bayesian learning that integrates calibration regularization for improved ID performance, confidence minimization for OOD detection, and selective calibration to ensure a synergistic use of calibration regularization and confidence minimization. The scheme is constructed successively by first introducing calibration-regularized Bayesian learning (CBNN), then incorporating out-of-distribution confidence minimization (OCM) to yield CBNN-OCM, and finally integrating also selective calibration to produce selective CBNN-OCM (SCBNN-OCM). Selective calibration rejects inputs for which the calibration performance is expected to be insufficient. Numerical results illustrate the trade-offs between ID accuracy, ID calibration, and OOD calibration attained by both frequentist and Bayesian learning methods. Among the main conclusions, SCBNN-OCM is seen to achieve best ID and OOD performance as compared to existing state-of-the-art approaches at the cost of rejecting a sufficiently large number of inputs.
We propose an analytical solution for approximating the gradient of the Evidence Lower Bound (ELBO) in variational inference problems where the statistical model is a Bayesian network consisting of observations drawn from a mixture of a Gaussian distribution embedded in unrelated clutter, known as the clutter problem. The method employs the reparameterization trick to move the gradient operator inside the expectation and relies on the assumption that, because the likelihood factorizes over the observed data, the variational distribution is generally more compactly supported than the Gaussian distribution in the likelihood factors. This allows efficient local approximation of the individual likelihood factors, which leads to an analytical solution for the integral defining the gradient expectation. We integrate the proposed gradient approximation as the expectation step in an EM (Expectation Maximization) algorithm for maximizing ELBO and test against classical deterministic approaches in Bayesian inference, such as the Laplace approximation, Expectation Propagation and Mean-Field Variational Inference. The proposed method demonstrates good accuracy and rate of convergence together with linear computational complexity.
Mean field variational inference (VI) is the problem of finding the closest product (factorized) measure, in the sense of relative entropy, to a given high-dimensional probability measure $\rho$. The well known Coordinate Ascent Variational Inference (CAVI) algorithm aims to approximate this product measure by iteratively optimizing over one coordinate (factor) at a time, which can be done explicitly. Despite its popularity, the convergence of CAVI remains poorly understood. In this paper, we prove the convergence of CAVI for log-concave densities $\rho$. If additionally $\log \rho$ has Lipschitz gradient, we find a linear rate of convergence, and if also $\rho$ is strongly log-concave, we find an exponential rate. Our analysis starts from the observation that mean field VI, while notoriously non-convex in the usual sense, is in fact displacement convex in the sense of optimal transport when $\rho$ is log-concave. This allows us to adapt techniques from the optimization literature on coordinate descent algorithms in Euclidean space.
Alongside optimization-based planners, sampling-based approaches are often used in trajectory planning for autonomous driving due to their simplicity. Model predictive path integral control is a framework that builds upon optimization principles while incorporating stochastic sampling of input trajectories. This paper investigates several sampling approaches for trajectory generation. In this context, normalizing flows originating from the field of variational inference are considered for the generation of sampling distributions, as they model transformations of simple to more complex distributions. Accordingly, learning-based normalizing flow models are trained for a more efficient exploration of the input domain for the task at hand. The developed algorithm and the proposed sampling distributions are evaluated in two simulation scenarios.
The accuracy of the underlying model predictions is crucial for the success of model predictive control (MPC) applications. If the model is unable to accurately analyze the dynamics of the controlled system, the performance and stability guarantees provided by MPC may not be achieved. Learning-based MPC can learn models from data, improving the applicability and reliability of MPC. This study develops a nonlinear sparse variational Bayesian learning based MPC (NSVB-MPC) for nonlinear systems, where the model is learned by the developed NSVB method. Variational inference is used by NSVB-MPC to assess the predictive accuracy and make the necessary corrections to quantify system uncertainty. The suggested approach ensures input-to-state (ISS) and the feasibility of recursive constraints in accordance with the concept of an invariant terminal region. Finally, a PEMFC temperature control model experiment confirms the effectiveness of the NSVB-MPC method.
Variational inference (VI) has emerged as a popular method for approximate inference for high-dimensional Bayesian models. In this paper, we propose a novel VI method that extends the naive mean field via entropic regularization, referred to as $\Xi$-variational inference ($\Xi$-VI). $\Xi$-VI has a close connection to the entropic optimal transport problem and benefits from the computationally efficient Sinkhorn algorithm. We show that $\Xi$-variational posteriors effectively recover the true posterior dependency, where the dependence is downweighted by the regularization parameter. We analyze the role of dimensionality of the parameter space on the accuracy of $\Xi$-variational approximation and how it affects computational considerations, providing a rough characterization of the statistical-computational trade-off in $\Xi$-VI. We also investigate the frequentist properties of $\Xi$-VI and establish results on consistency, asymptotic normality, high-dimensional asymptotics, and algorithmic stability. We provide sufficient criteria for achieving polynomial-time approximate inference using the method. Finally, we demonstrate the practical advantage of $\Xi$-VI over mean-field variational inference on simulated and real data.
Current state-of-the-art optimizers are adaptive gradient-based optimization methods such as Adam. Recently, there has been an increasing interest in formulating gradient-based optimizers in a probabilistic framework for better modeling the uncertainty of the gradients. Here, we propose to combine both approaches, resulting in the Variational Stochastic Gradient Descent (VSGD) optimizer. We model gradient updates as a probabilistic model and utilize stochastic variational inference (SVI) to derive an efficient and effective update rule. Further, we show how our VSGD method relates to other adaptive gradient-based optimizers like Adam. Lastly, we carry out experiments on two image classification datasets and four deep neural network architectures, where we show that VSGD outperforms Adam and SGD.
Forecasting human trajectories in traffic scenes is critical for safety within mixed or fully autonomous systems. Human future trajectories are driven by two major stimuli, social interactions, and stochastic goals. Thus, reliable forecasting needs to capture these two stimuli. Edge-based relation modeling represents social interactions using pairwise correlations from precise individual states. Nevertheless, edge-based relations can be vulnerable under perturbations. To alleviate these issues, we propose a region-based relation learning paradigm that models social interactions via region-wise dynamics of joint states, i.e., the changes in the density of crowds. In particular, region-wise agent joint information is encoded within convolutional feature grids. Social relations are modeled by relating the temporal changes of local joint information from a global perspective. We show that region-based relations are less susceptible to perturbations. In order to account for the stochastic individual goals, we exploit a conditional variational autoencoder to realize multi-goal estimation and diverse future prediction. Specifically, we perform variational inference via the latent distribution, which is conditioned on the correlation between input states and associated target goals. Sampling from the latent distribution enables the framework to reliably capture the stochastic behavior in test data. We integrate multi-goal estimation and region-based relation learning to model the two stimuli, social interactions, and stochastic goals, in a prediction framework. We evaluate our framework on the ETH-UCY dataset and Stanford Drone Dataset (SDD). We show that the diverse prediction better fits the ground truth when incorporating the relation module. Our framework outperforms the state-of-the-art models on SDD by $27.61\%$/$18.20\%$ of ADE/FDE metrics.
Out-of-distribution (OOD) detection plays a crucial role in ensuring the safety and reliability of deep neural networks in various applications. While there has been a growing focus on OOD detection in visual data, the field of textual OOD detection has received less attention. Only a few attempts have been made to directly apply general OOD detection methods to natural language processing (NLP) tasks, without adequately considering the characteristics of textual data. In this paper, we delve into textual OOD detection with Transformers. We first identify a key problem prevalent in existing OOD detection methods: the biased representation learned through the maximization of the conditional likelihood $p(y\mid x)$ can potentially result in subpar performance. We then propose a novel variational inference framework for OOD detection (VI-OOD), which maximizes the likelihood of the joint distribution $p(x, y)$ instead of $p(y\mid x)$. VI-OOD is tailored for textual OOD detection by efficiently exploiting the representations of pre-trained Transformers. Through comprehensive experiments on various text classification tasks, VI-OOD demonstrates its effectiveness and wide applicability. Our code has been released at \url{https://github.com/liam0949/LLM-OOD}.
Variational Inference (VI) is a commonly used technique for approximate Bayesian inference and uncertainty estimation in deep learning models, yet it comes at a computational cost, as it doubles the number of trainable parameters to represent uncertainty. This rapidly becomes challenging in high-dimensional settings and motivates the use of alternative techniques for inference, such as Monte Carlo Dropout (MCD) or Spectral-normalized Neural Gaussian Process (SNGP). However, such methods have seen little adoption in survival analysis, and VI remains the prevalent approach for training probabilistic neural networks. In this paper, we investigate how to train deep probabilistic survival models in large datasets without introducing additional overhead in model complexity. To achieve this, we adopt three probabilistic approaches, namely VI, MCD, and SNGP, and evaluate them in terms of their prediction performance, calibration performance, and model complexity. In the context of probabilistic survival analysis, we investigate whether non-VI techniques can offer comparable or possibly improved prediction performance and uncertainty calibration compared to VI. In the MIMIC-IV dataset, we find that MCD aligns with VI in terms of the concordance index (0.748 vs. 0.743) and mean absolute error (254.9 vs. 254.7) using hinge loss, while providing C-calibrated uncertainty estimates. Moreover, our SNGP implementation provides D-calibrated survival functions in all datasets compared to VI (4/4 vs. 2/4, respectively). Our work encourages the use of techniques alternative to VI for survival analysis in high-dimensional datasets, where computational efficiency and overhead are of concern.
Gaussian process latent variable models (GPLVMs) are a versatile family of unsupervised learning models commonly used for dimensionality reduction. However, common challenges in modeling data with GPLVMs include inadequate kernel flexibility and improper selection of the projection noise, leading to a type of model collapse characterized by vague latent representations that do not reflect the underlying data structure. This paper addresses these issues by, first, theoretically examining the impact of projection variance on model collapse through the lens of a linear GPLVM. Second, we tackle model collapse due to inadequate kernel flexibility by integrating the spectral mixture (SM) kernel and a differentiable random Fourier feature (RFF) kernel approximation, which ensures computational scalability and efficiency through off-the-shelf automatic differentiation tools for learning the kernel hyperparameters, projection variance, and latent representations within the variational inference framework. The proposed GPLVM, named advisedRFLVM, is evaluated across diverse datasets and consistently outperforms various salient competing models, including state-of-the-art variational autoencoders (VAEs) and other GPLVM variants, in terms of informative latent representations and missing data imputation.