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We present a method for enhanced sampling of molecular dynamics simulations using stochastic resetting. Various phenomena, ranging from crystal nucleation to protein folding, occur on timescales that are unreachable in standard simulations.…

Chemical Physics · Physics 2023-02-09 Ofir Blumer , Shlomi Reuveni , Barak Hirshberg

Interest in stochastic zeroth-order (SZO) methods has recently been revived in black-box optimization scenarios such as adversarial black-box attacks to deep neural networks. SZO methods only require the ability to evaluate the objective…

Machine Learning · Statistics 2020-11-11 Mayumi Ohta , Nathaniel Berger , Artem Sokolov , Stefan Riezler

Ignoring uncertainty in combinatorial optimization leads to suboptimal decisions in practice. Nevertheless, the focus is often on deterministic combinatorial optimization problems, mainly because they are already challenging enough without…

Optimization and Control · Mathematics 2024-08-13 Joost Berkhout

Bilevel optimization problems are receiving increasing attention in machine learning as they provide a natural framework for hyperparameter optimization and meta-learning. A key step to tackle these problems is the efficient computation of…

Machine Learning · Statistics 2025-05-20 Riccardo Grazzi , Massimiliano Pontil , Saverio Salzo

Bilevel learning has gained prominence in machine learning, inverse problems, and imaging applications, including hyperparameter optimization, learning data-adaptive regularizers, and optimizing forward operators. The large-scale nature of…

Optimization and Control · Mathematics 2025-05-20 Mohammad Sadegh Salehi , Subhadip Mukherjee , Lindon Roberts , Matthias J. Ehrhardt

SARAH and SPIDER are two recently developed stochastic variance-reduced algorithms, and SPIDER has been shown to achieve a near-optimal first-order oracle complexity in smooth nonconvex optimization. However, SPIDER uses an…

Optimization and Control · Mathematics 2020-05-19 Zhe Wang , Kaiyi Ji , Yi Zhou , Yingbin Liang , Vahid Tarokh

Stochastic nested optimization, including stochastic compositional, min-max and bilevel optimization, is gaining popularity in many machine learning applications. While the three problems share the nested structure, existing works often…

Machine Learning · Statistics 2021-06-28 Tianyi Chen , Yuejiao Sun , Wotao Yin

The use of multivariate classifiers, especially neural networks and decision trees, has become commonplace in particle physics. Typically, a series of classifiers is trained rather than just one to enhance the performance; this is known as…

Nuclear Experiment · Physics 2015-06-16 Justin Stevens , Mike Williams

This paper presents a comprehensive review of techniques proposed in the literature for solving bilevel optimization problems encountered in various real-life applications. Bilevel optimization is an appropriate choice for hierarchical…

Optimization and Control · Mathematics 2025-11-06 Dhaval Pujara , Ankur Sinha

In this paper, we consider the problem of stochastic optimization, where the objective function is in terms of the expectation of a (possibly non-convex) cost function that is parametrized by a random variable. While the convergence speed…

Information Theory · Computer Science 2019-10-23 Naeimeh Omidvar , An Liu , Vincent Lau , Danny H. K. Tsang , Mohammad Reza Pakravan

Stochastic optimization methods have actively been playing a critical role in modern machine learning algorithms to deliver decent performance. While numerous works have proposed and developed diverse approaches, first-order and…

Computer Vision and Pattern Recognition · Computer Science 2025-03-07 Zhanhong Jiang , Md Zahid Hasan , Aditya Balu , Joshua R. Waite , Genyi Huang , Soumik Sarkar

Code super-optimization is the task of transforming any given program to a more efficient version while preserving its input-output behaviour. In some sense, it is similar to the paraphrase problem from natural language processing where the…

Machine Learning · Computer Science 2017-06-29 Rudy Bunel , Alban Desmaison , M. Pawan Kumar , Philip H. S. Torr , Pushmeet Kohli

Stochastic computer simulations enable users to gain new insights into complex physical systems. Optimization is a common problem in this context: users seek to find model inputs that maximize the expected value of an objective function.…

Optimization and Control · Mathematics 2018-09-13 Atiye Alaeddini , Daniel J. Klein

Gradient boosting is a state-of-the-art prediction technique that sequentially produces a model in the form of linear combinations of simple predictors---typically decision trees---by solving an infinite-dimensional convex optimization…

Statistics Theory · Mathematics 2017-07-18 Gérard Biau , Benoît Cadre

For the last few decades, optimization has been developing at a fast rate. Bio-inspired optimization algorithms are metaheuristics inspired by nature. These algorithms have been applied to solve different problems in engineering, economics,…

Artificial Intelligence · Computer Science 2014-07-17 Muhammad Marwan Muhammad Fuad

Machine learning models are often tuned by nesting optimization of model weights inside the optimization of hyperparameters. We give a method to collapse this nested optimization into joint stochastic optimization of weights and…

Machine Learning · Computer Science 2018-03-09 Jonathan Lorraine , David Duvenaud

We present TWIST, a simple and theoretically explainable self-supervised representation learning method by classifying large-scale unlabeled datasets in an end-to-end way. We employ a siamese network terminated by a softmax operation to…

Computer Vision and Pattern Recognition · Computer Science 2021-12-07 Feng Wang , Tao Kong , Rufeng Zhang , Huaping Liu , Hang Li

Bayesian optimization has recently emerged as a popular and efficient tool for global optimization and hyperparameter tuning. Currently, the established Bayesian optimization practice requires a user-defined bounding box which is assumed to…

Machine Learning · Statistics 2015-08-18 Bobak Shahriari , Alexandre Bouchard-Côté , Nando de Freitas

Under certain statistical assumptions of noise, recent self-supervised approaches for denoising have been introduced to learn network parameters without true clean images, and these methods can restore an image by exploiting information…

Computer Vision and Pattern Recognition · Computer Science 2020-01-10 Seunghwan Lee , Donghyeon Cho , Jiwon Kim , Tae Hyun Kim

Many applications in machine learning or signal processing involve nonsmooth optimization problems. This nonsmoothness brings a low-dimensional structure to the optimal solutions. In this paper, we propose a randomized proximal gradient…

Optimization and Control · Mathematics 2020-04-29 Dmitry Grishchenko , Franck Iutzeler , Jérôme Malick