When the activation function of a network is analytic (e.g., sigmoid

Neural Information Processing Systems http://nips.cc/

Hamiltonian Monte Carlo (HMC) is a popular Markov Chain Monte Carlo (MCMC) algorithm to sample from an unnormalized probability distribution. A leapfrog integrator is commonly used to implement HMC in practice, but its performance can be sensitive to the choice of mass matrix used therein. We develop a gradient-based algorithm that allows for the adaptation of the mass matrix by encouraging the leapfrog integrator to have high acceptance rates while also exploring all dimensions jointly. In contrast to previous work that adapt the hyperparameters of HMC using some form of expected squared jumping distance, the adaptation strategy suggested here aims to increase sampling efficiency by maximizing an approximation of the proposal entropy. We illustrate that using multiple gradients in the HMC proposal can be beneficial compared to a single gradient-step in Metropolis-adjusted Langevin proposals. Empirical evidence suggests that the adaptation method can outperform different versions of HMC schemes by adjusting the mass matrix to the geometry of the target distribution and by providing some control on the integration time.

Hamiltonian Monte Carlo (HMC) is a widely deployed method to sample from high-dimensional distributions in Statistics and Machine learning.

When the activation function of a network is analytic (e.g., sigmoid

In contrast to MCMC approaches like Hamiltonian Monte Carlo, no stochastic step is required. Instead, the proposed deterministic dynamics in an extended state space exactly sample the target distribution, specified by an energy function, under an assumption of ergodicity. Alternatively, the dynamics can be interpreted as a normalizing flow that samples a specified energy model without training.

Locally adapting parameters within Markov chain Monte Carlo methods while preserving reversibility is notoriously difficult. The success of the No-U-Turn Sampler (NUTS) largely stems from its clever local adaptation of the integration time in Hamiltonian Monte Carlo via a geometric U-turn condition. However, posterior distributions frequently exhibit multi-scale geometries with extreme variations in scale, making it necessary to also adapt the leapfrog integrator's step size locally and dynamically. Despite its practical importance, this problem has remained largely open since the introduction of NUTS by Hoffman and Gelman (2014). To address this issue, we introduce the Within-orbit Adaptive Leapfrog No-U-Turn Sampler (WALNUTS), a generalization of NUTS that adapts the leapfrog step size at fixed intervals of simulated time as the orbit evolves. At each interval, the algorithm selects the largest step size from a dyadic schedule that keeps the energy error below a user-specified threshold. Like NUTS, WALNUTS employs biased progressive state selection to favor states with positions that are further from the initial point along the orbit. Empirical evaluations on multiscale target distributions, including Neal's funnel and the Stock-Watson stochastic volatility time-series model, demonstrate that WALNUTS achieves substantial improvements in sampling efficiency and robustness compared to standard NUTS.

We introduce the Symplectic Generative Network (SGN), a deep generative model that leverages Hamiltonian mechanics to construct an invertible, volume-preserving mapping between a latent space and the data space. By endowing the latent space with a symplectic structure and modeling data generation as the time evolution of a Hamiltonian system, SGN achieves exact likelihood evaluation without incurring the computational overhead of Jacobian determinant calculations. In this work, we provide a rigorous mathematical foundation for SGNs through a comprehensive theoretical framework that includes: (i) complete proofs of invertibility and volume preservation, (ii) a formal complexity analysis with theoretical comparisons to Variational Autoencoders and Normalizing Flows, (iii) strengthened universal approximation results with quantitative error bounds, (iv) an information-theoretic analysis based on the geometry of statistical manifolds, and (v) an extensive stability analysis with adaptive integration guarantees. These contributions highlight the fundamental advantages of SGNs and establish a solid foundation for future empirical investigations and applications to complex, high-dimensional data.

Hamiltonian Monte Carlo (HMC) is a popular Markov Chain Monte Carlo (MCMC) algorithm to sample from an unnormalized probability distribution. A leapfrog integrator is commonly used to implement HMC in practice, but its performance can be sensitive to the choice of mass matrix used therein. We develop a gradient-based algorithm that allows for the adaptation of the mass matrix by encouraging the leapfrog integrator to have high acceptance rates while also exploring all dimensions jointly. In contrast to previous work that adapt the hyperparameters of HMC using some form of expected squared jumping distance, the adaptation strategy suggested here aims to increase sampling efficiency by maximizing an approximation of the proposal entropy. We illustrate that using multiple gradients in the HMC proposal can be beneficial compared to a single gradient-step in Metropolis-adjusted Langevin proposals.