Stein Variational Gradient Descent (SVGD) is a nonparametric particle-based deterministic sampling algorithm. Despite its wide usage, understanding the theoretical properties of SVGD has remained a challenging problem. For sampling from a Gaussian target, the SVGD dynamics with a bilinear kernel will remain Gaussian as long as the initializer is Gaussian. Inspired by this fact, we undertake a detailed theoretical study of the Gaussian-SVGD, i.e., SVGD projected to the family of Gaussian distributions via the bilinear kernel, or equivalently Gaussian variational inference (GVI) with SVGD. We present a complete picture by considering both the mean-field PDE and discrete particle systems. When the target is strongly log-concave, the mean-field Gaussian-SVGD dynamics is proven to converge linearly to the Gaussian distribution closest to the target in KL divergence. In the finite-particle setting, there is both uniform in time convergence to the mean-field limit and linear convergence in time to the equilibrium if the target is Gaussian. In the general case, we propose a density-based and a particle-based implementation of the Gaussian-SVGD, and show that several recent algorithms for GVI, proposed from different perspectives, emerge as special cases of our unified framework. Interestingly, one of the new particle-based instance from this framework empirically outperforms existing approaches. Our results make concrete contributions towards obtaining a deeper understanding of both SVGD and GVI.

The Metropolis-adjusted Langevin (MALA) algorithm is a sampling algorithm that incorporates the gradient of the logarithm of the target density in its proposal distribution. In an earlier joint work \cite{pill:stu:12}, the author had extended the seminal work of \cite{Robe:Rose:98} and showed that in stationarity, MALA applied to an $N$-dimensional approximation of the target will take ${\cal O}(N^{\frac13})$ steps to explore its target measure. It was also shown in \cite{Robe:Rose:98,pill:stu:12} that, as a consequence of the diffusion limit, the MALA algorithm is optimized at an average acceptance probability of $0.574$. In \cite{pere:16}, Pereyra introduced the proximal MALA algorithm where the gradient of the log target density is replaced by the proximal function (mainly aimed at implementing MALA non-differentiable target densities). In this paper, we show that for a wide class of twice differentiable target densities, the proximal MALA enjoys the same optimal scaling as that of MALA in high dimensions and also has an average optimal acceptance probability of $0.574$. The results of this paper thus give the following practically useful guideline: for smooth target densities where it is expensive to compute the gradient while implementing MALA, users may replace the gradient with the corresponding proximal function (that can be often computed relatively cheaply via convex optimization) \emph{without} losing any efficiency. This confirms some of the empirical observations made in \cite{pere:16}.

Hamiltonian Monte Carlo (HMC) is a very popular and generic collection of Markov chain Monte Carlo (MCMC) algorithms. One explanation for the popularity of HMC algorithms is their excellent performance as the dimension $d$ of the target becomes large: under conditions that are satisfied for many common statistical models, optimally-tuned HMC algorithms have a running time that scales like $d^{0.25}$. In stark contrast, the running time of the usual Random-Walk Metropolis (RWM) algorithm, optimally tuned, scales like $d$. This superior scaling of the HMC algorithm with dimension is attributed to the fact that it, unlike RWM, incorporates the gradient information in the proposal distribution. In this paper, we investigate a different scaling question: does HMC beat RWM for highly $\textit{multimodal}$ targets? We find that the answer is often $\textit{no}$. We compute the spectral gaps for both the algorithms for a specific class of multimodal target densities, and show that they are identical. The key reason is that, within one mode, the gradient is effectively ignorant about other modes, thus negating the advantage the HMC algorithm enjoys in unimodal targets. We also give heuristic arguments suggesting that the above observation may hold quite generally. Our main tool for answering this question is a novel simple formula for the conductance of HMC using Liouville's theorem. This result allows us to compute the spectral gap of HMC algorithms, for both the classical HMC with isotropic momentum and the recent Riemannian HMC, for multimodal targets.