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Model reduction of Markov processes is a basic problem in modeling state-transition systems. Motivated by the state aggregation approach rooted in control theory, we study the statistical state compression of a discrete-state Markov chain from empirical trajectories. Through the lens of spectral decomposition, we study the rank and features of Markov processes, as well as properties like representability, aggregability, and lumpability. We develop spectral methods for estimating the transition matrix of a low-rank Markov model, estimating the leading subspace spanned by Markov features, and recovering latent structures like state aggregation and lumpable partition of the state space. We prove statistical upper bounds for the estimation errors and nearly matching minimax lower bounds. Numerical studies are performed on synthetic data and a dataset of New York City taxi trips.
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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 formulate approximate Bayesian inference in non-conjugate temporal and spatio-temporal Gaussian process models as a simple parameter update rule applied during Kalman smoothing. This viewpoint encompasses most inference schemes, including expectation propagation (EP), the classical (Extended, Unscented, etc.) Kalman smoothers, and variational inference. We provide a unifying perspective on these algorithms, showing how replacing the power EP moment matching step with linearisation recovers the classical smoothers. EP provides some benefits over the traditional methods via introduction of the so-called cavity distribution, and we combine these benefits with the computational efficiency of linearisation, providing extensive empirical analysis demonstrating the efficacy of various algorithms under this unifying framework. We provide a fast implementation of all methods in JAX.
Gaussian process regression (GPR) is a non-parametric Bayesian technique for interpolating or fitting data. The main barrier to further uptake of this powerful tool rests in the computational costs associated with the matrices which arise when dealing with large data sets. Here, we derive some simple results which we have found useful for speeding up the learning stage in the GPR algorithm, and especially for performing Bayesian model comparison between different covariance functions. We apply our techniques to both synthetic and real data and quantify the speed-up relative to using nested sampling to numerically evaluate model evidences.
New relations between ergodic rate, L_p convergence rates, and asymptotic behavior of tail probabilities for hitting times of a time homogeneous Markov process are established. For L_p convergence rates and related spectral and functional properties (spectral gap and Poincare inequality) sufficient conditions are given in the terms of an exponential phi-coupling. This provides sufficient conditions for L_p convergence rates in the terms of appropriate combination of `local mixing and `recurrence conditions on the initial process, typical in the ergodic theory of Markov processes. The range of application of the approach includes time-irreversible processes. In particular, sufficient conditions for spectral gap property for Levy driven Ornstein-Uhlenbeck process are established.
As Gaussian processes are used to answer increasingly complex questions, analytic solutions become scarcer and scarcer. Monte Carlo methods act as a convenient bridge for connecting intractable mathematical expressions with actionable estimates via sampling. Conventional approaches for simulating Gaussian process posteriors view samples as draws from marginal distributions of process values at finite sets of input locations. This distribution-centric characterization leads to generative strategies that scale cubically in the size of the desired random vector. These methods are prohibitively expensive in cases where we would, ideally, like to draw high-dimensional vectors or even continuous sample paths. In this work, we investigate a different line of reasoning: rather than focusing on distributions, we articulate Gaussian conditionals at the level of random variables. We show how this pathwise interpretation of conditioning gives rise to a general family of approximations that lend themselves to efficiently sampling Gaussian process posteriors. Starting from first principles, we derive these methods and analyze the approximation errors they introduce. We, then, ground these results by exploring the practical implications of pathwise conditioning in various applied settings, such as global optimization and reinforcement learning.
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