Boltzmann machines (BMs) are appealing candidates for powerful priors in variational autoencoders (VAEs), as they are capable of capturing nontrivial and multi-modal distributions over discrete variables. However, non-differentiability of the discrete units prohibits using the reparameterization trick, essential for low-noise back propagation. The Gumbel trick resolves this problem in a consistent way by relaxing the variables and distributions, but it is incompatible with BM priors. Here, we propose the GumBolt, a model that extends the Gumbel trick to BM priors in VAEs. GumBolt is significantly simpler than the recently proposed methods with BM prior and outperforms them by a considerable margin. It achieves state-of-the-art performance on permutation invariant MNIST and OMNIGLOT datasets in the scope of models with only discrete latent variables. Moreover, the performance can be further improved by allowing multi-sampled (importance-weighted) estimation of log-likelihood in training, which was not possible with previous models.

We propose a deep generative Markov State Model (DeepGenMSM) learning framework for inference of metastable dynamical systems and prediction of trajectories. After unsupervised training on time series data, the model contains (i) a probabilistic encoder that maps from high-dimensional configuration space to a small-sized vector indicating the membership to metastable (long-lived) states, (ii) a Markov chain that governs the transitions between metastable states and facilitates analysis of the long-time dynamics, and (iii) a generative part that samples the conditional distribution of configurations in the next time step. The model can be operated in a recursive fashion to generate trajectories to predict the system evolution from a defined starting state and propose new configurations. The DeepGenMSM is demonstrated to provide accurate estimates of the long-time kinetics and generate valid distributions for molecular dynamics (MD) benchmark systems. Remarkably, we show that DeepGenMSMs are able to make long time-steps in molecular configuration space and generate physically realistic structures in regions that were not seen in training data.

We present a unified framework to analyze the global convergence of Langevin dynamics based algorithms for nonconvex finite-sum optimization with $n$ component functions. At the core of our analysis is a direct analysis of the ergodicity of the numerical approximations to Langevin dynamics, which leads to faster convergence rates. Specifically, we show that gradient Langevin dynamics (GLD) and stochastic gradient Langevin dynamics (SGLD) converge to the \textit{almost minimizer}\footnote{Following \citet{raginsky2017non}, an almost minimizer is defined to be a point which is within the ball of the global minimizer with radius $O(d\log(\beta+1)/\beta)$, where $d$ is the problem dimension and $\beta$ is the inverse temperature parameter.} within $\tilde O\big(nd/(\lambda\epsilon) \big)$\footnote{$\tilde O(\cdot)$ notation hides polynomials of logarithmic terms and constants.} and $\tilde O\big(d^7/(\lambda^5\epsilon^5) \big)$ stochastic gradient evaluations respectively, where $d$ is the problem dimension, and $\lambda$ is the spectral gap of the Markov chain generated by GLD. Both results improve upon the best known gradient complexity\footnote{Gradient complexity is defined as the total number of stochastic gradient evaluations of an algorithm, which is the number of stochastic gradients calculated per iteration times the total number of iterations.} results \citep{raginsky2017non}. Furthermore, for the first time we prove the global convergence guarantee for variance reduced stochastic gradient Langevin dynamics (VR-SGLD) to the almost minimizer within $\tilde O\big(\sqrt{n}d^5/(\lambda^4\epsilon^{5/2})\big)$ stochastic gradient evaluations, which outperforms the gradient complexities of GLD and SGLD in a wide regime. Our theoretical analyses shed some light on using Langevin dynamics based algorithms for nonconvex optimization with provable guarantees.

We propose Differentiable Satisfiability and Differentiable Answer Set Programming (Differentiable SAT/ASP) for multi-model optimization. Models (answer sets or satisfying truth assignments) are sampled using a novel SAT/ASP solving approach which uses a gradient descent-based branching mechanism. Sampling proceeds until the value of a user-defined multi-model cost function reaches a given threshold. As major use cases for our approach we propose distribution-aware model sampling and expressive yet scalable probabilistic logic programming. As our main algorithmic approach to Differentiable SAT/ASP, we introduce an enhancement of the state-of-the-art CDNL/CDCL algorithm for SAT/ASP solving. Additionally, we present alternative algorithms which use an unmodified ASP solver (Clingo/clasp) and map the optimization task to conventional answer set optimization or use so-called propagators. We also report on the open source software DelSAT,a recent prototype implementation of our main algorithm, and on initial experimental results which indicate that DelSAT's performance is, when applied to the use case of probabilistic logic inference, on par with Markov Logic Network (MLN) inference performance, despite having advantageous properties compared to MLNs, such as the ability to express inductive definitions and to work with probabilities as weights directly in all cases. Our experiments also indicate that our main algorithm is strongly superior in terms of performance compared to the presented alternative approaches which reduce a common instance of the general problem to regular SAT/ASP.

We introduce Tempered Geodesic Markov Chain Monte Carlo (TG-MCMC) algorithm for initializing pose graph optimization problems, arising in various scenarios such as SFM (structure from motion) or SLAM (simultaneous localization and mapping). TG-MCMC is first of its kind as it unites global non-convex optimization on the spherical manifold of quaternions with posterior sampling, in order to provide both reliable initial poses and uncertainty estimates that are informative about the quality of solutions. We devise theoretical convergence guarantees and extensively evaluate our method on synthetic and real benchmarks. Besides its elegance in formulation and theory, we show that our method is robust to missing data, noise and the estimated uncertainties capture intuitive properties of the data.

A fundamental goal of systems neuroscience is to understand how neural activity gives rise to natural behavior. In order to achieve this goal, we must first build comprehensive models that offer quantitative descriptions of behavior. We develop a new class of probabilistic models to tackle this challenge in the study of larval zebrafish, an important model organism for neuroscience. Larval zebrafish locomote via sequences of punctate swim bouts--brief flicks of the tail--which are naturally modeled as a marked point process. However, these sequences of swim bouts belie a set of discrete and continuous internal states, latent variables that are not captured by standard point process models. We incorporate these variables as latent marks of a point process and explore various models for their dynamics. To infer the latent variables and fit the parameters of this model, we develop an amortized variational inference algorithm that targets the collapsed posterior distribution, analytically marginalizing out the discrete latent variables. With a dataset of over 120,000 swim bouts, we show that our models reveal interpretable discrete classes of swim bouts and continuous internal states like hunger that modulate their dynamics. These models are a major step toward understanding the natural behavioral program of the larval zebrafish and, ultimately, its neural underpinnings.

Deriving conditional and marginal distributions using conjugacy relationships can be time consuming and error prone. In this paper, we propose a strategy for automating such derivations. Unlike previous systems which focus on relationships between pairs of random variables, our system (which we call Autoconj) operates directly on Python functions that compute log-joint distribution functions. Autoconj provides support for conjugacy-exploiting algorithms in any Python-embedded PPL. This paves the way for accelerating development of novel inference algorithms and structure-exploiting modeling strategies. The package can be downloaded at https://github.com/google-research/autoconj.

Quantum Graphical Models (QGMs) generalize classical graphical models by adopting the formalism for reasoning about uncertainty from quantum mechanics. Unlike classical graphical models, QGMs represent uncertainty with density matrices in complex Hilbert spaces. Hilbert space embeddings (HSEs) also generalize Bayesian inference in Hilbert spaces. We investigate the link between QGMs and HSEs and show that the sum rule and Bayes rule for QGMs are equivalent to the kernel sum rule in HSEs and a special case of Nadaraya-Watson kernel regression, respectively. We show that these operations can be kernelized, and use these insights to propose a Hilbert Space Embedding of Hidden Quantum Markov Models (HSE-HQMM) to model dynamics. We present experimental results showing that HSE-HQMMs are competitive with state-of-the-art models like LSTMs and PSRNNs on several datasets, while also providing a nonparametric method for maintaining a probability distribution over continuous-valued features.

Many graphical models, such as Markov Logic Networks (MLNs) with evidence, possess highly symmetric substructures but no exact symmetries. Unfortunately, there are few principled methods that exploit these symmetric substructures to perform efficient approximate inference. In this paper, we present a lifted variant of the Weighted Mini-Bucket elimination algorithm which provides a principled way to (i) exploit the highly symmetric substructure of MLN models, and (ii) incorporate high-order inference terms which are necessary for high quality approximate inference. Our method has significant control over the accuracy-time trade-off of the approximation, allowing us to generate any-time approximations. Experimental results demonstrate the utility of this class of approximations, especially in models with strong repulsive potentials.

The growing prospect of deep reinforcement learning (DRL) being used in cyber-physical systems has raised concerns around safety and robustness of autonomous agents. Recent work on generating adversarial attacks have shown that it is computationally feasible for a bad actor to fool a DRL policy into behaving sub optimally. Although certain adversarial attacks with specific attack models have been addressed, most studies are only interested in off-line optimization in the data space (e.g., example fitting, distillation). This paper introduces a Meta-Learned Advantage Hierarchy (MLAH) framework that is attack model-agnostic and more suited to reinforcement learning, via handling the attacks in the decision space (as opposed to data space) and directly mitigating learned bias introduced by the adversary. In MLAH, we learn separate sub-policies (nominal and adversarial) in an online manner, as guided by a supervisory master agent that detects the presence of the adversary by leveraging the advantage function for the sub-policies. We demonstrate that the proposed algorithm enables policy learning with significantly lower bias as compared to the state-of-the-art policy learning approaches even in the presence of heavy state information attacks. We present algorithm analysis and simulation results using popular OpenAI Gym environments.