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Hamiltonian Monte Carlo (HMC) methods are widely used to draw samples from unnormalized target densities due to high efficiency and favorable scalability with respect to increasing space dimensions. However, HMC struggles when the target distribution is multimodal, because the maximum increase in the potential energy function (i.e., the negative log density function) along the simulated path is bounded by the initial kinetic energy, which follows a half of the $\chi_d^2$ distribution, where d is the space dimension. In this paper, we develop a Hamiltonian Monte Carlo method where the constructed paths can travel across high potential energy barriers. This method does not require the modes of the target distribution to be known in advance. Our approach enables frequent jumps between the isolated modes of the target density by continuously varying the mass of the simulated particle while the Hamiltonian path is constructed. Thus, this method can be considered as a combination of HMC and the tempered transitions method. Compared to other tempering methods, our method has a distinctive advantage in the Gibbs sampler settings, where the target distribution changes at each step. We develop a practical tuning strategy for our method and demonstrate that it can construct globally mixing Markov chains targeting high-dimensional, multimodal distributions, using mixtures of normals and a sensor network localization problem.

Computational fluctuating hydrodynamics aims at understanding the impact of thermal fluctuations on fluid motions at small scales through numerical exploration. These fluctuations are modeled as stochastic flux terms and incorporated into the classical Navier-Stokes equations, which need to be solved numerically. In this paper, we present a novel projection-based method for solving the incompressible fluctuating hydrodynamics equations. By analyzing the equilibrium structure factor spectrum of the velocity field, we investigate how the inherent splitting errors affect the numerical solution of the stochastic partial differential equations in the presence of non-periodic boundary conditions, and how iterative corrections can reduce these errors. Our computational examples demonstrate both the capability of our approach to reproduce correctly stochastic properties of fluids at small scales as well as its potential use in the simulations of multi-physics problems.

We prove several new tight distributed lower bounds for classic symmetry breaking graph problems. As a basic tool, we first provide a new insightful proof that any deterministic distributed algorithm that computes a $\Delta$-coloring on $\Delta$-regular trees requires $\Omega(\log_\Delta n)$ rounds and any randomized algorithm requires $\Omega(\log_\Delta\log n)$ rounds. We prove this result by showing that a natural relaxation of the $\Delta$-coloring problem is a fixed point in the round elimination framework. As a first application, we show that our $\Delta$-coloring lower bound proof directly extends to arbdefective colorings. We exactly characterize which variants of the arbdefective coloring problem are "easy", and which of them instead are "hard". As a second application, which we see as our main contribution, we use the structure of the fixed point as a building block to prove lower bounds as a function of $\Delta$ for a large class of distributed symmetry breaking problems. For example, we obtain a tight lower bound for the fundamental problem of computing a $(2,\beta)$-ruling set. This is an exponential improvement over the best existing lower bound for the problem, which was proven in [FOCS '20]. Our lower bound even applies to a much more general family of problems that allows for almost arbitrary combinations of natural constraints from coloring problems, orientation problems, and independent set problems, and provides a single unified proof for known and new lower bound results for these types of problems. Our lower bounds as a function of $\Delta$ also imply lower bounds as a function of $n$. We obtain, for example, that maximal independent set, on trees, requires $\Omega(\log n / \log \log n)$ rounds for deterministic algorithms, which is tight.

We propose a general and scalable approximate sampling strategy for probabilistic models with discrete variables. Our approach uses gradients of the likelihood function with respect to its discrete inputs to propose updates in a Metropolis-Hastings sampler. We show empirically that this approach outperforms generic samplers in a number of difficult settings including Ising models, Potts models, restricted Boltzmann machines, and factorial hidden Markov models. We also demonstrate the use of our improved sampler for training deep energy-based models on high dimensional discrete data. This approach outperforms variational auto-encoders and existing energy-based models. Finally, we give bounds showing that our approach is near-optimal in the class of samplers which propose local updates.

Approaches based on deep neural networks have achieved striking performance when testing data and training data share similar distribution, but can significantly fail otherwise. Therefore, eliminating the impact of distribution shifts between training and testing data is crucial for building performance-promising deep models. Conventional methods assume either the known heterogeneity of training data (e.g. domain labels) or the approximately equal capacities of different domains. In this paper, we consider a more challenging case where neither of the above assumptions holds. We propose to address this problem by removing the dependencies between features via learning weights for training samples, which helps deep models get rid of spurious correlations and, in turn, concentrate more on the true connection between discriminative features and labels. Extensive experiments clearly demonstrate the effectiveness of our method on multiple distribution generalization benchmarks compared with state-of-the-art counterparts. Through extensive experiments on distribution generalization benchmarks including PACS, VLCS, MNIST-M, and NICO, we show the effectiveness of our method compared with state-of-the-art counterparts.

We propose a novel approach to disentangle the generative factors of variation underlying a given set of observations. Our method builds upon the idea that the (unknown) low-dimensional manifold underlying the data space can be explicitly modeled as a product of submanifolds. This gives rise to a new definition of disentanglement, and to a novel weakly-supervised algorithm for recovering the unknown explanatory factors behind the data. At training time, our algorithm only requires pairs of non i.i.d. data samples whose elements share at least one, possibly multidimensional, generative factor of variation. We require no knowledge on the nature of these transformations, and do not make any limiting assumption on the properties of each subspace. Our approach is easy to implement, and can be successfully applied to different kinds of data (from images to 3D surfaces) undergoing arbitrary transformations. In addition to standard synthetic benchmarks, we showcase our method in challenging real-world applications, where we compare favorably with the state of the art.

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.

While Generative Adversarial Networks (GANs) have empirically produced impressive results on learning complex real-world distributions, recent work has shown that they suffer from lack of diversity or mode collapse. The theoretical work of Arora et al.~\cite{AroraGeLiMaZh17} suggests a dilemma about GANs' statistical properties: powerful discriminators cause overfitting, whereas weak discriminators cannot detect mode collapse. In contrast, we show in this paper that GANs can in principle learn distributions in Wasserstein distance (or KL-divergence in many cases) with polynomial sample complexity, if the discriminator class has strong distinguishing power against the particular generator class (instead of against all possible generators). For various generator classes such as mixture of Gaussians, exponential families, and invertible neural networks generators, we design corresponding discriminators (which are often neural nets of specific architectures) such that the Integral Probability Metric (IPM) induced by the discriminators can provably approximate the Wasserstein distance and/or KL-divergence. This implies that if the training is successful, then the learned distribution is close to the true distribution in Wasserstein distance or KL divergence, and thus cannot drop modes. Our preliminary experiments show that on synthetic datasets the test IPM is well correlated with KL divergence, indicating that the lack of diversity may be caused by the sub-optimality in optimization instead of statistical inefficiency.

Methods that align distributions by minimizing an adversarial distance between them have recently achieved impressive results. However, these approaches are difficult to optimize with gradient descent and they often do not converge well without careful hyperparameter tuning and proper initialization. We investigate whether turning the adversarial min-max problem into an optimization problem by replacing the maximization part with its dual improves the quality of the resulting alignment and explore its connections to Maximum Mean Discrepancy. Our empirical results suggest that using the dual formulation for the restricted family of linear discriminators results in a more stable convergence to a desirable solution when compared with the performance of a primal min-max GAN-like objective and an MMD objective under the same restrictions. We test our hypothesis on the problem of aligning two synthetic point clouds on a plane and on a real-image domain adaptation problem on digits. In both cases, the dual formulation yields an iterative procedure that gives more stable and monotonic improvement over time.

In this paper we introduce a covariance framework for the analysis of EEG and MEG data that takes into account observed temporal stationarity on small time scales and trial-to-trial variations. We formulate a model for the covariance matrix, which is a Kronecker product of three components that correspond to space, time and epochs/trials, and consider maximum likelihood estimation of the unknown parameter values. An iterative algorithm that finds approximations of the maximum likelihood estimates is proposed. We perform a simulation study to assess the performance of the estimator and investigate the influence of different assumptions about the covariance factors on the estimated covariance matrix and on its components. Apart from that, we illustrate our method on real EEG and MEG data sets. The proposed covariance model is applicable in a variety of cases where spontaneous EEG or MEG acts as source of noise and realistic noise covariance estimates are needed for accurate dipole localization, such as in evoked activity studies, or where the properties of spontaneous EEG or MEG are themselves the topic of interest, such as in combined EEG/fMRI experiments in which the correlation between EEG and fMRI signals is investigated.