2.3NAApr 30, 2018
Spectral methods for Langevin dynamics and associated error estimatesJulien Roussel, Gabriel Stoltz
We prove the consistency of Galerkin methods to solve Poisson equations where the differential operator under consideration is the generator of the Langevin dynamics. We show in particular how the hypocoercive nature of this operator can be used at the discrete level to first prove the invertibility of the rigidity matrix, and next provide error bounds on the approximation of the solution of the Poisson equation. We present general convergence results in an abstract setting, as well as explicit convergence rates for a simple one-dimensional example discretized using a tensor basis. Our theoretical findings are illustrated by numerical simulations.
1.2NAJan 27, 2019
A perturbative approach to control variates in molecular dynamicsJulien Roussel, Gabriel Stoltz
We propose a general variance reduction strategy for diffusion processes. Our approach does not require the knowledge of the measure that is sampled, which may indeed be unknown as for nonequilibrium dynamics in statistical physics. We show by a perturbative argument that a control variate computed for a simplified version of the model can provide an efficient control variate for the actual problem at hand. We illustrate our method with numerical experiments and show how the control variate is built in three practical cases: the computation of the mobility of a particle in a periodic potential; the thermal flux in atom chains, relying on a harmonic approximation; and the mean length of a dimer in a solvent under shear, using a non-solvated dimer as the approximation.
5.3MLAug 3, 2022
Robust PCA for Anomaly Detection and Data Imputation in Seasonal Time SeriesHong-Lan Botterman, Julien Roussel, Thomas Morzadec et al.
We propose a robust principal component analysis (RPCA) framework to recover low-rank and sparse matrices from temporal observations. We develop an online version of the batch temporal algorithm in order to process larger datasets or streaming data. We empirically compare the proposed approaches with different RPCA frameworks and show their effectiveness in practical situations.