Accurate global machine learning force fields for molecules with hundreds of atoms

S Chmiela, V Vassilev-Galindo, OT Unke… - Science …, 2023 - science.org
Global machine learning force fields, with the capacity to capture collective interactions in
molecular systems, now scale up to a few dozen atoms due to considerable growth of model …

Randomized numerical linear algebra: Foundations and algorithms

PG Martinsson, JA Tropp - Acta Numerica, 2020 - cambridge.org
This survey describes probabilistic algorithms for linear algebraic computations, such as
factorizing matrices and solving linear systems. It focuses on techniques that have a proven …

Random features for kernel approximation: A survey on algorithms, theory, and beyond

F Liu, X Huang, Y Chen… - IEEE Transactions on …, 2021 - ieeexplore.ieee.org
The class of random features is one of the most popular techniques to speed up kernel
methods in large-scale problems. Related works have been recognized by the NeurIPS Test …

Towards a unified analysis of random Fourier features

Z Li, JF Ton, D Oglic… - … conference on machine …, 2019 - proceedings.mlr.press
Random Fourier features is a widely used, simple, and effective technique for scaling up
kernel methods. The existing theoretical analysis of the approach, however, remains …

Randomized numerical linear algebra: A perspective on the field with an eye to software

R Murray, J Demmel, MW Mahoney… - arxiv preprint arxiv …, 2023 - arxiv.org
Randomized numerical linear algebra-RandNLA, for short-concerns the use of
randomization as a resource to develop improved algorithms for large-scale linear algebra …

Determinantal point processes in randomized numerical linear algebra

M Derezinski, MW Mahoney - Notices of the American Mathematical …, 2021 - ams.org
Randomized Numerical Linear Algebra (RandNLA) is an area which uses randomness,
most notably random sampling and random projection methods, to develop improved …

Randomly pivoted Cholesky: Practical approximation of a kernel matrix with few entry evaluations

Y Chen, EN Epperly, JA Tropp… - … on Pure and Applied …, 2023 - Wiley Online Library
The randomly pivoted Cholesky algorithm (RPCholesky) computes a factorized rank‐kk
approximation of an N× NN*N positive‐semidefinite (psd) matrix. RPCholesky requires only …

Massively scalable Sinkhorn distances via the Nyström method

J Altschuler, F Bach, A Rudi… - Advances in neural …, 2019 - proceedings.neurips.cc
The Sinkhorn" distance," a variant of the Wasserstein distance with entropic regularization, is
an increasingly popular tool in machine learning and statistical inference. However, the time …

Learning with sgd and random features

L Carratino, A Rudi, L Rosasco - Advances in neural …, 2018 - proceedings.neurips.cc
Sketching and stochastic gradient methods are arguably the most common techniques to
derive efficient large scale learning algorithms. In this paper, we investigate their application …

Estimating Koopman operators with sketching to provably learn large scale dynamical systems

G Meanti, A Chatalic, V Kostic… - Advances in …, 2024 - proceedings.neurips.cc
The theory of Koopman operators allows to deploy non-parametric machine learning
algorithms to predict and analyze complex dynamical systems. Estimators such as principal …