Among dissimilarities between probability distributions, the Kernel Stein Discrepancy (KSD) has received much interest recently. We investigate the properties of its Wasserstein gradient flow to approximate a target probability distribution $\pi$ on $\mathbb{R}^d$, known up to a normalization constant. This leads to a straightforwardly implementable, deterministic score-based method to sample from $\pi$, named KSD Descent, which uses a set of particles to approximate $\pi$. Remarkably, owing to a tractable loss function, KSD Descent can leverage robust parameter-free optimization schemes such as L-BFGS; this contrasts with other popular particle-based schemes such as the Stein Variational Gradient Descent algorithm. We study the convergence properties of KSD Descent and demonstrate its practical relevance. However, we also highlight failure cases by showing that the algorithm can get stuck in spurious local minima.

By building upon the recent theory that established the connection between implicit generative modeling (IGM) and optimal transport, in this study, we propose a novel parameter-free algorithm for learning the underlying distributions of complicated datasets and sampling from them. The proposed algorithm is based on a functional optimization problem, which aims at finding a measure that is close to the data distribution as much as possible and also expressive enough for generative modeling purposes. We formulate the problem as a gradient flow in the space of probability measures. The connections between gradient flows and stochastic differential equations let us develop a computationally efficient algorithm for solving the optimization problem. We provide formal theoretical analysis where we prove finite-time error guarantees for the proposed algorithm. To the best of our knowledge, the proposed algorithm is the first nonparametric IGM algorithm with explicit theoretical guarantees. Our experimental results support our theory and show that our algorithm is able to successfully capture the structure of different types of data distributions.

In this paper, we provide new insights on the Unadjusted Langevin Algorithm. We show that this method can be formulated as the first order optimization algorithm for an objective functional defined on the Wasserstein space of order $2$. Using this interpretation and techniques borrowed from convex optimization, we give a non-asymptotic analysis of this method to sample from log-concave smooth target distribution on $\mathbb{R}^d$. Based on this interpretation, we propose two new methods for sampling from a non-smooth target distribution. These new algorithms are natural extensions of the Stochastic Gradient Langevin Dynamics (SGLD) algorithm, which is a popular extension of the Unadjusted Langevin Algorithm for largescale Bayesian inference. Using the optimization perspective, we provide non-asymptotic convergence analysis for the newly proposed methods.

We propose a new approach for the comparison of mass spectra using a metric known in the computer science under the name of Earth Mover's Distance and in mathematics as the Wasserstein distance. We argue that this approach allows for natural and robust solutions to various problems in the analysis of mass spectra. In particular, we show an application to the problem of deconvolution, in which we infer proportions of several overlapping isotopic envelopes of similar compounds. Combined with the previously proposed generator of isotopic envelopes, IsoSpec, our approach works for a wide range of masses and charges in the presence of several types of measurement inaccuracies. To reduce the computational complexity of the solution, we derive an effective implementation of the Interior Point Method as the optimization procedure. The software for mass spectral comparison and deconvolution based on Wasserstein distance is available at https://github.com/mciach/wassersteinms.