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 …

Minimum cost flows, MDPs, and ℓ1-regression in nearly linear time for dense instances

J Van Den Brand, YT Lee, YP Liu, T Saranurak… - Proceedings of the 53rd …, 2021 - dl.acm.org
In this paper we provide new randomized algorithms with improved runtimes for solving
linear programs with two-sided constraints. In the special case of the minimum cost flow …

Sketching as a tool for numerical linear algebra

DP Woodruff - … and Trends® in Theoretical Computer Science, 2014 - nowpublishers.com
This survey highlights the recent advances in algorithms for numerical linear algebra that
have come from the technique of linear sketching, whereby given a matrix, one first …

Reinforcement learning with general value function approximation: Provably efficient approach via bounded eluder dimension

R Wang, RR Salakhutdinov… - Advances in Neural …, 2020 - proceedings.neurips.cc
Value function approximation has demonstrated phenomenal empirical success in
reinforcement learning (RL). Nevertheless, despite a handful of recent progress on …

Dimensionality reduction for k-means clustering and low rank approximation

MB Cohen, S Elder, C Musco, C Musco… - Proceedings of the forty …, 2015 - dl.acm.org
We show how to approximate a data matrix A with a much smaller sketch~ A that can be
used to solve a general class of constrained k-rank approximation problems to within (1+ ε) …

A faster cutting plane method and its implications for combinatorial and convex optimization

YT Lee, A Sidford, SC Wong - 2015 IEEE 56th Annual …, 2015 - ieeexplore.ieee.org
In this paper we improve upon the running time for finding a point in a convex set given a
separation oracle. In particular, given a separation oracle for a convex set K⊂ R n that is …

Bipartite matching in nearly-linear time on moderately dense graphs

J van den Brand, YT Lee, D Nanongkai… - 2020 IEEE 61st …, 2020 - ieeexplore.ieee.org
We present an ̃O(m+n^1.5)-time randomized algorithm for maximum cardinality bipartite
matching and related problems (eg transshipment, negative-weight shortest paths, and …

Less is more: Nyström computational regularization

A Rudi, R Camoriano… - Advances in neural …, 2015 - proceedings.neurips.cc
We study Nyström type subsampling approaches to large scale kernel methods, and prove
learning bounds in the statistical learning setting, where random sampling and high …

Second-order stochastic optimization for machine learning in linear time

N Agarwal, B Bullins, E Hazan - Journal of Machine Learning Research, 2017 - jmlr.org
First-order stochastic methods are the state-of-the-art in large-scale machine learning
optimization owing to efficient per-iteration complexity. Second-order methods, while able to …

Falkon: An optimal large scale kernel method

A Rudi, L Carratino, L Rosasco - Advances in neural …, 2017 - proceedings.neurips.cc
Kernel methods provide a principled way to perform non linear, nonparametric learning.
They rely on solid functional analytic foundations and enjoy optimal statistical properties …