We prove the consistency of an adaptive importance sampling strategy based on biasing the potential energy function $V$ of a diffusion process $dX_t^0=-\nabla V(X_t^0)dt+dW_t$; for the sake of simplicity, periodic boundary conditions are assumed, so that $X_t^0$ lives on the flat $d$-dimensional torus. The goal is to sample its invariant distribution $μ=Z^{-1}\exp\bigl(-V(x)\bigr)\,dx$. The bias $V_t-V$, where $V_t$ is the new (random and time-dependent) potential function, acts only on some coordinates of the system, and is designed to flatten the corresponding empirical occupation measure of the diffusion $X$ in the large time regime.
The diffusion process writes $dX_t=-\nabla V_t(X_t)dt+dW_t$, where the bias $V_t-V$ is function of the key quantity $\overlineμ_t$: a probability occupation measure which depends on the past of the process, {\it i.e.} on $(X_s)_{s\in [0,t]}$. We are thus dealing with a self-interacting diffusion.
In this note, we prove that when $t$ goes to infinity, $\overlineμ_t$ almost surely converges to $μ$. Moreover, the approach is justified by the convergence of the bias to a limit which has an intepretation in terms of a free energy.
The main argument is a change of variables, which formally validates the consistency of the approach. The convergence is then rigorously proven adapting the ODE method from stochastic approximation.
The present paper proposes an adaptive biasing potential for the computation of free energy landscapes. It is motivated by statistical learning arguments and unifies the tasks of biasing the molecular dynamics to escape free energy wells and estimating the free energy function, under the same objective. It offers rigorous convergence diagnostics even though history dependent, non-Markovian dynamics are employed. It makes use of a greedy optimization scheme in order to obtain sparse representations of the free energy function which can be particularly useful in multidimensional cases. It employ…
We propose a method for the accurate estimation of rare event or failure probabilities for expensive-to-evaluate numerical models in high dimensions. The proposed approach combines ideas from large deviation theory and adaptive importance sampling. The importance sampler uses a cross-entropy method to find an optimal Gaussian biasing distribution, and reuses all samples made throughout the process for both, the target probability estimation and for updating the biasing distributions. Large deviation theory is used to find a good initial biasing distribution through the solution of an optimizat…
This paper studies the mixing time of certain adaptive Markov Chain Monte Carlo algorithms. Under some regularity conditions, we show that the convergence rate of Importance Resampling MCMC (IRMCMC) algorithm, measured in terms of the total variation distance is $O(n^{-1})$, and by means of an example, we establish that in general, this algorithm does not converge at a faster rate. We also study the Equi-Energy sampler and establish that its mixing time is of order $O(n^{-1/2})$.
This paper is committed to investigate an extension of the classical adaptive biasing force method, which is used to compute the free energy related to the Boltzmann-Gibbs measure and a reaction coordinate function. The issue of this technique is that the approximated gradient of the free energy, called biasing force, is not a gradient. The commitment to this field is to project the estimated biasing force on a gradient using the Helmholtz decomposition. The variance of the biasing force is reduced using this technique, which makes the algorithm more efficient than the standard ABF method. We …
We prove existence and uniqueness for some nonlinear stochastic differential equation used in molecular dynamics, whose nonlinearity comes from a conditional expectation term. We also introduce an interacting particle system in order to approximate this conditional expectation, providing a discretization scheme for this equation.
We first provide some properties of the Mellin transform of nonnegative random variables, such that monotonicity, injectivity and effect of size biasing. Convergence of Mellin transforms is also entirely formalized through convergence in distribution and uniform integrability. As an application, we study a problem raised by Harkness and Shantaram (1969) who obtained, under sufficient conditions, a limit theorem for sequences of nonnegative random variables build with the iterated stationary excess operator. We reformulate this problem through the concept of multiply monotone functions and thro…
This article is concerned with the mathematical analysis of a family of adaptive importance sampling algorithms applied to diffusion processes. These methods, referred to as Adaptive Biasing Potential methods, are designed to efficiently sample the invariant distribution of the diffusion process, thanks to the approximation of the associated free energy function (relative to a reaction coordinate). The bias which is introduced in the dynamics is computed adaptively; it depends on the past of the trajectory of the process through some time-averages. We give a detailed and general construction o…
A modification of the Adaptive Biasing Force method is introduced, in which the free energy is approximated by a sum of tensor products of one-dimensional functions. This enables to handle a larger number of reaction coordinates than the classical algorithm. We prove the algorithm is well-defined and prove the long-time convergence toward a regularized version of the free energy for an idealized version of the algorithm. Numerical experiments demonstrate that the method is able to capture correlations between reaction coordinates.
This article fills a gap in the mathematical analysis of Adaptive Biasing algorithms, which are extensively used in molecular dynamics computations. Given a reaction coordinate, ideally, the bias in the overdamped Langevin dynamics would be given by the gradient of the associated free energy function, which is unknown. We consider an adaptive biased version of the overdamped dynamics, where the bias depends on the past of the trajectory and is designed to approximate the free energy. The main result of this article is the consistency and efficiency of this approach. More precisely we prove the…
Adaptive importance samplers are adaptive Monte Carlo algorithms to estimate expectations with respect to some target distribution which \textit{adapt} themselves to obtain better estimators over a sequence of iterations. Although it is straightforward to show that they have the same $\mathcal{O}(1/\sqrt{N})$ convergence rate as standard importance samplers, where $N$ is the number of Monte Carlo samples, the behaviour of adaptive importance samplers over the number of iterations has been left relatively unexplored. In this work, we investigate an adaptation strategy based on convex optimisati…
The Expectation-Maximization (EM) algorithm is an iterative method to maximize the log-likelihood function for parameter estimation. Previous works on the convergence analysis of the EM algorithm have established results on the asymptotic (population level) convergence rate of the algorithm. In this paper, we give a data-adaptive analysis of the sample level local convergence rate of the EM algorithm. In particular, we show that the local convergence rate of the EM algorithm is a random variable $\overline{K}_{n}$ derived from the data generating distribution, which adaptively yields the conve…
We consider a generalization of the discrete-time Self Healing Umbrella Sampling method, which is an adaptive importance technique useful to sample multimodal target distributions. The importance function is based on the weights (namely the relative probabilities) of disjoint sets which form a partition of the space. These weights are unknown but are learnt on the fly yielding an adaptive algorithm. In the context of computational statistical physics, the logarithm of these weights is, up to a multiplicative constant, the free energy, and the discrete valued function defining the partition is …
The problem of approximating/tracking the value of a Wiener process is considered. The discretization points are placed at times when the value of the process differs from the approximation by some amount, here denoted by eta. It is found that the limiting difference, as eta goes to 0, between the approximation and the value of the process normalized with eta converges in distribution to a triangularly distributed random variable.
In this paper it is shown that adaptive importance sampling algorithms converge at exponential rate for Markov chain expectation problems that admit a combination of a filtered estimator and a Markov zero-variance measure. It extends a chain of results---special purpose proofs were already known for several cases (Kollman et al, Baggerly et al, Desai). A recent paper (Awad et al) provides a complete description of the class of combinations of Markov process expectations of path functionals and filtered estimators that admit zero-variance importance measures that retain the Markov property. In …
Explicit Numerical Approximations for SDDEs in Finite and Infinite Horizons using the Adaptive EM Method: Strong Convergence and Almost Sure Exponential Stability
In this paper, we propose and analyze an adaptive time-stepping fully discrete scheme which possesses the optimal strong convergence order for the stochastic nonlinear Schrödinger equation with multiplicative noise. Based on the splitting skill and the adaptive strategy, the $H^1$-exponential integrability of the numerical solution is obtained, which is a key ingredient to derive the strong convergence order. We show that the proposed scheme converges strongly with orders $\frac12$ in time and $2$ in space. To investigate the numerical asymptotic behavior, we establish the large deviation prin…
