We can use driving data collected over a long period of time to extract rich information about how vehicles behave in different areas of the roads. In this paper, we introduce the concept of directional primitives, which is a representation of prior information of road networks. Specifically, we represent the uncertainty of directions using a mixture of von Mises distributions and associated speeds using gamma distributions. These location-dependent primitives can be combined with motion information of surrounding vehicles to predict their future behavior in the form of probability distributions. Experiments conducted on highways, intersections, and roundabouts in the Carla simulator, as well as real-world urban driving datasets, indicate that primitives lead to better uncertainty-aware motion estimation.

Virtual screening aims to find desirable compounds from chemical library by using computational methods. For this purpose with machine learning, model outputs that can be interpreted as predictive probability will be beneficial, in that a high prediction score corresponds to high probability of correctness. In this work, we present a study on the prediction performance and reliability of graph neural networks trained with the recently proposed Bayesian learning algorithms. Our work shows that Bayesian learning algorithms allow well-calibrated predictions for various GNN architectures and classification tasks. Also, we show the implications of reliable predictions on virtual screening, where Bayesian learning may lead to higher success in finding hit compounds.

We study Sinkhorn EM (sEM), a variant of the expectation maximization (EM) algorithm for mixtures based on entropic optimal transport. sEM differs from the classic EM algorithm in the way responsibilities are computed during the expectation step: rather than assign data points to clusters independently, sEM uses optimal transport to compute responsibilities by incorporating prior information about mixing weights. Like EM, sEM has a natural interpretation as a coordinate ascent procedure, which iteratively constructs and optimizes a lower bound on the log-likelihood. However, we show theoretically and empirically that sEM has better behavior than EM: it possesses better global convergence guarantees and is less prone to getting stuck in bad local optima. We complement these findings with experiments on simulated data as well as in an inference task involving C. elegans neurons and show that sEM learns cell labels significantly better than other approaches.

Learning the joint probability of random variables (RVs) lies at the heart of statistical signal processing and machine learning. However, direct nonparametric estimation for high-dimensional joint probability is in general impossible, due to the curse of dimensionality. Recent work has proposed to recover the joint probability mass function (PMF) of an arbitrary number of RVs from three-dimensional marginals, leveraging the algebraic properties of low-rank tensor decomposition and the (unknown) dependence among the RVs. Nonetheless, accurately estimating three-dimensional marginals can still be costly in terms of sample complexity, affecting the performance of this line of work in practice in the sample-starved regime. Using three-dimensional marginals also involves challenging tensor decomposition problems whose tractability is unclear. This work puts forth a new framework for learning the joint PMF using only pairwise marginals, which naturally enjoys a lower sample complexity relative to the third-order ones. A coupled nonnegative matrix factorization (CNMF) framework is developed, and its joint PMF recovery guarantees under various conditions are analyzed. Our method also features a Gram-Schmidt (GS)-like algorithm that exhibits competitive runtime performance. The algorithm is shown to provably recover the joint PMF up to bounded error in finite iterations, under reasonable conditions. It is also shown that a recently proposed economical expectation maximization (EM) algorithm guarantees to improve upon the GS-like algorithm's output, thereby further lifting up the accuracy and efficiency. Real-data experiments are employed to showcase the effectiveness.

The study of network formation is pervasive in economics, sociology, and many other fields. In this paper, we model network formation as a ``choice'' that is made by nodes in a network to connect to other nodes. We study these ``choices'' using discrete-choice models, in which an agent chooses between two or more discrete alternatives. One framework for studying network formation is the multinomial logit (MNL) model. We highlight limitations of the MNL model on networks that are constructed from empirical data. We employ the ``repeated choice'' (RC) model to study network formation \cite{TrainRevelt97mixedlogit}. We argue that the RC model overcomes important limitations of the MNL model and is well-suited to study network formation. We also illustrate how to use the RC model to accurately study network formation using both synthetic and real-world networks. Using synthetic networks, we also compare the performance of the MNL model and the RC model; we find that the RC model estimates the data-generation process of our synthetic networks more accurately than the MNL model. We provide examples of qualitatively interesting questions -- the presence of homophily in a teen friendship network and the fact that new patents are more likely to cite older, more cited, and similar patents -- for which the RC model allows us to achieve insights.

The Variational Auto-Encoder (VAE) belongs to a class of models, which we will refer to as deep maximum likelihood models, that uses a deep neural network to learn a maximum likelihood model for some input data. They are perhaps the most simple and efficient deep maximum likelihood model available, and have thus gained popularity in representation learning and generative image modeling. Unfortunately, in my opinion, in some circles the term "VAE" has become somewhat synonymous with "an auto-encoder with stochastic regularization that generates useful or beautiful samples", which has led to various misconceptions about VAEs. In this tutorial, we will return to the probabilistic and information theoretic roots of VAEs, clarify common misconceptions about VAEs, and look at a toy example on 2D data that will illustrate the capabilities and limitations of VAEs. In Section 2, we will give an overview of what is a maximum likelihood model and what a VAE looks like.

We propose a unified framework for adaptive connection sampling in graph neural networks (GNNs) that generalizes existing stochastic regularization methods for training GNNs. The proposed framework not only alleviates over-smoothing and over-fitting tendencies of deep GNNs, but also enables learning with uncertainty in graph analytic tasks with GNNs. Instead of using fixed sampling rates or hand-tuning them as model hyperparameters in existing stochastic regularization methods, our adaptive connection sampling can be trained jointly with GNN model parameters in both global and local fashions. GNN training with adaptive connection sampling is shown to be mathematically equivalent to an efficient approximation of training Bayesian GNNs. Experimental results with ablation studies on benchmark datasets validate that adaptively learning the sampling rate given graph training data is the key to boost the performance of GNNs in semi-supervised node classification, less prone to over-smoothing and over-fitting with more robust prediction.

Vector autoregressive (VAR) models assume linearity between the endogenous variables and their lags. This linearity assumption might be overly restrictive and could have a deleterious impact on forecasting accuracy. As a solution, we propose combining VAR with Bayesian additive regression tree (BART) models. The resulting Bayesian additive vector autoregressive tree (BAVART) model is capable of capturing arbitrary non-linear relations between the endogenous variables and the covariates without much input from the researcher. Since controlling for heteroscedasticity is key for producing precise density forecasts, our model allows for stochastic volatility in the errors. Using synthetic and real data, we demonstrate the advantages of our methods. For Eurozone data, we show that our nonparametric approach improves upon commonly used forecasting models and that it produces impulse responses to an uncertainty shock that are consistent with established findings in the literature.

We study the use of policy gradient algorithms to optimize over a class of generalized Thompson sampling policies. Our central insight is to view the posterior parameter sampled by Thompson sampling as a kind of pseudo-action. Policy gradient methods can then be tractably applied to search over a class of sampling policies, which determine a probability distribution over pseudo-actions (i.e., sampled parameters) as a function of observed data. We also propose and compare policy gradient estimators that are specialized to Bayesian bandit problems. Numerical experiments demonstrate that direct policy search on top of Thompson sampling automatically corrects for some of the algorithm's known shortcomings and offers meaningful improvements even in long horizon problems where standard Thompson sampling is extremely effective.

Continuously learning to solve unseen tasks with limited experience has been extensively pursued in meta-learning and continual learning, but with restricted assumptions such as accessible task distributions, independently and identically distributed tasks, and clear task delineations. However, real-world physical tasks frequently violate these assumptions, resulting in performance degradation. This paper proposes a continual online model-based reinforcement learning approach that does not require pre-training to solve task-agnostic problems with unknown task boundaries. We maintain a mixture of experts to handle nonstationarity, and represent each different type of dynamics with a Gaussian Process to efficiently leverage collected data and expressively model uncertainty. We propose a transition prior to account for the temporal dependencies in streaming data and update the mixture online via sequential variational inference. Our approach reliably handles the task distribution shift by generating new models for never-before-seen dynamics and reusing old models for previously seen dynamics. In experiments, our approach outperforms alternative methods in non-stationary tasks, including classic control with changing dynamics and decision making in different driving scenarios.