相关论文: Direct minimization of electronic structure calcul…

Stochastic variance reduction algorithms have recently become popular for minimizing the average of a large, but finite, number of loss functions. In this paper, we propose a novel Riemannian extension of the Euclidean stochastic variance…

We analyze the problem of determining the electronic ground state within O(N) schemes, focusing on methods in which the total energy is minimized with respect to the density matrix. We note that in such methods a crucially important…

Tracking signals in dynamic environments presents difficulties in both analysis and implementation. In this work, we expand on a class of subspace tracking algorithms which utilize the Grassmann manifold -- the set of linear subspaces of a…

We present a fast method for nonlinear data-driven model reduction of dynamical systems onto their slowest nonresonant spectral submanifolds (SSMs). We use observed data to locate a low-dimensional, attracting slow SSM and compute a…

A game theory inspired methodology is proposed for finding a function's saddle points. While explicit descent methods are known to have severe convergence issues, implicit methods are natural in an adversarial setting, as they take the…

Dimension reduction techniques typically seek an embedding of a high-dimensional point cloud into a low-dimensional Euclidean space which optimally preserves the geometry of the input data. Based on expert knowledge, one may instead wish to…

We consider in this paper the problem of computing a nonnegative low-rank approximation of the rightmost eigenpair of a linear matrix-valued real operator. We propose an algorithm based on the time integration of a suitable differential…

We propose an efficient residual minimization technique for the nonlinear model-order reduction of parameterized hyperbolic partial differential equations. Our nonlinear approximation space is a span of snapshots evaluated on a shifted…

Parametrizations of data manifolds in shape spaces can be computed using the rich toolbox of Riemannian geometry. This, however, often comes with high computational costs, which raises the question if one can learn an efficient neural…

We focus on the problem of manifold estimation: given a set of observations sampled close to some unknown submanifold $M$, one wants to recover information about the geometry of $M$. Minimax estimators which have been proposed so far all…

We present a hybrid method combining a minimizing movement scheme with neural operators for the simulation of phase field-based Willmore flow. The minimizing movement component is based on a standard optimization problem on a regular grid…

Matching datasets of multiple modalities has become an important task in data analysis. Existing methods often rely on the embedding and transformation of each single modality without utilizing any correspondence information, which often…

Riemannian geometry provides the fundamental framework for optimization on nonlinear spaces such as matrix manifolds, which arise in machine learning, signal processing, and robotics. While the underlying theory is classical, existing…

We propose a simple and efficient one-way multigrid method for self-consistent electronic structure calculations based on iterative diagonalization. Total energy calculations are performed on several different levels of grids starting from…

In this paper, we consider the problem of minimizing a smooth function on a Riemannian manifold and present a Riemannian gradient method with momentum. The proposed algorithm represents a substantial and nontrivial extension of a recently…

Understanding how systems built out of modular components can be jointly optimized is an important problem in biology, engineering, and machine learning. The backpropagation algorithm is one such solution and has been instrumental in the…

We consider the problem of reconstructing a low-rank matrix from a small subset of its entries. In this paper, we describe the implementation of an efficient algorithm called OptSpace, based on singular value decomposition followed by local…

Estimation of sensitivity matrices in electrical transmission systems allows grid operators to evaluate in real-time how changes in power injections reflect into changes in power flows. In this paper, we propose a robust low-rank…

We study the geometry of flag manifolds under different embeddings into a product of Grassmannians. We show that differential geometric objects and operations -- tangent vector, metric, normal vector, exponential map, geodesic, parallel…

Euclidean representations distort data with intrinsic non-Euclidean structure. While Riemannian representation learning offers a solution by embedding data onto matching manifolds, it typically relies on an encoder to estimate densities on…