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 upwind scheme


Modeling Advection on Directed Graphs using Mat\'ern Gaussian Processes for Traffic Flow

arXiv.org Machine Learning

The transport of traffic flow can be modeled by the advection equation. Finite difference and finite volumes methods have been used to numerically solve this hyperbolic equation on a mesh. Advection has also been modeled discretely on directed graphs using the graph advection operator [4, 18]. In this paper, we first show that we can reformulate this graph advection operator as a finite difference scheme. We then propose the Directed Graph Advection Mat\'ern Gaussian Process (DGAMGP) model that incorporates the dynamics of this graph advection operator into the kernel of a trainable Mat\'ern Gaussian Process to effectively model traffic flow and its uncertainty as an advective process on a directed graph.


Data-driven Efficient Solvers and Predictions of Conformational Transitions for Langevin Dynamics on Manifold in High Dimensions

arXiv.org Machine Learning

We work on dynamic problems with collected data $\{\mathsf{x}_i\}$ that distributed on a manifold $\mathcal{M}\subset\mathbb{R}^p$. Through the diffusion map, we first learn the reaction coordinates $\{\mathsf{y}_i\}\subset \mathcal{N}$ where $\mathcal{N}$ is a manifold isometrically embedded into an Euclidean space $\mathbb{R}^\ell$ for $\ell \ll p$. The reaction coordinates enable us to obtain an efficient approximation for the dynamics described by a Fokker-Planck equation on the manifold $\mathcal{N}$. By using the reaction coordinates, we propose an implementable, unconditionally stable, data-driven upwind scheme which automatically incorporates the manifold structure of $\mathcal{N}$. Furthermore, we provide a weighted $L^2$ convergence analysis of the upwind scheme to the Fokker-Planck equation. The proposed upwind scheme leads to a Markov chain with transition probability between the nearest neighbor points. We can benefit from such property to directly conduct manifold-related computations such as finding the optimal coarse-grained network and the minimal energy path that represents chemical reactions or conformational changes. To establish the Fokker-Planck equation, we need to acquire information about the equilibrium potential of the physical system on $\mathcal{N}$. Hence, we apply a Gaussian Process regression algorithm to generate equilibrium potential for a new physical system with new parameters. Combining with the proposed upwind scheme, we can calculate the trajectory of the Fokker-Planck equation on $\mathcal{N}$ based on the generated equilibrium potential. Finally, we develop an algorithm to pullback the trajectory to the original high dimensional space as a generative data for the new physical system.