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Building local surrogates to accelerate stationary point searches on potential energy surfaces spans decades of effort. Done correctly, surrogates can reduce the number of expensive electronic structure evaluations by roughly an order of…

Machine Learning · Statistics 2026-04-30 Rohit Goswami

The key idea of Bayesian optimization is replacing an expensive target function with a cheap surrogate model. By selection of an acquisition function for Bayesian optimization, we trade off between exploration and exploitation. The…

Machine Learning · Statistics 2019-02-20 Leonid Matyushin , Alexey Zaytsev , Oleg Alenkin , Andrey Ustuzhanin

The transition of the power grid requires new technologies and methodologies, which can only be developed and tested in simulations. Especially larger simulation setups with many levels of detail can become quite slow. Therefore, the number…

Signal Processing · Electrical Eng. & Systems 2020-06-23 Stephan Balduin , Tom Westermann , Erika Puiutta

We study bilevel optimization with a fixed polyhedral lower feasible set. Such problems are challenging for two reasons: active-set changes can make the upper objective nonsmooth, and existing hypergradient methods typically require…

Optimization and Control · Mathematics 2026-05-13 Tenglong Hong , Paul Grigas

We study the safe reinforcement learning problem with nonlinear function approximation, where policy optimization is formulated as a constrained optimization problem with both the objective and the constraint being nonconvex functions. For…

Machine Learning · Computer Science 2019-10-29 Ming Yu , Zhuoran Yang , Mladen Kolar , Zhaoran Wang

A multi-fidelity surrogate model for highly nonlinear multiscale problems is proposed. It is based on the introduction of two different surrogate models and an adaptive on-the-fly switching. The two concurrent surrogates are built…

Computational Physics · Physics 2019-05-03 Felix Fritzen , Mauricio Fernández , Fredrik Larsson

In many applications, including Stackelberg games, machine learning, and power systems \cite{Mackay2018Selftuning,Heinrich1952The,Wang2021Bi-Level}, the decisions in a minimax optimization problem can be constrained by a solution to an…

Optimization and Control · Mathematics 2026-04-28 Yaling Hu , Jiani Wang , Yu-hong Dai , Xiaojiao Tong

The minimization of loss functions is the heart and soul of Machine Learning. In this paper, we propose an off-the-shelf optimization approach that can minimize virtually any non-differentiable and non-decomposable loss function (e.g.…

Machine Learning · Computer Science 2019-05-27 Josif Grabocka , Randolf Scholz , Lars Schmidt-Thieme

A surrogate-based topology optimisation algorithm for linear elastic structures under parametric loads and boundary conditions is proposed. Instead of learning the parametric solution of the state (and adjoint) problems or the optimisation…

Numerical Analysis · Mathematics 2025-11-04 Matteo Giacomini , Antonio Huerta

We propose a class of very simple modifications of gradient descent and stochastic gradient descent. We show that when applied to a large variety of machine learning problems, ranging from logistic regression to deep neural nets, the…

Machine Learning · Computer Science 2019-04-30 Stanley Osher , Bao Wang , Penghang Yin , Xiyang Luo , Farzin Barekat , Minh Pham , Alex Lin

In this work we provide a theoretical framework for structured prediction that generalizes the existing theory of surrogate methods for binary and multiclass classification based on estimating conditional probabilities with smooth convex…

Machine Learning · Computer Science 2019-02-14 Alex Nowak-Vila , Francis Bach , Alessandro Rudi

We aim to approximate a continuously differentiable function $u:\mathbb{R}^d \rightarrow \mathbb{R}$ by a composition of functions $f\circ g$ where $g:\mathbb{R}^d \rightarrow \mathbb{R}^m$, $m\leq d$, and $f : \mathbb{R}^m \rightarrow…

Numerical Analysis · Mathematics 2026-04-14 Anthony Nouy , Alexandre Pasco

A key challenge with machine learning approaches for ranking is the gap between the performance metrics of interest and the surrogate loss functions that can be optimized with gradient-based methods. This gap arises because ranking metrics…

Machine Learning · Computer Science 2021-11-30 Robin Swezey , Aditya Grover , Bruno Charron , Stefano Ermon

Most real-world optimization problems are difficult to solve with traditional statistical techniques or with metaheuristics. The main difficulty is related to the existence of a considerable number of local optima, which may result in the…

Neural and Evolutionary Computing · Computer Science 2022-06-08 Gloria Pietropolli , Giuliamaria Menara , Mauro Castelli

We study constrained nonconvex optimization problems in machine learning, signal processing, and stochastic control. It is well-known that these problems can be rewritten to a minimax problem in a Lagrangian form. However, due to the lack…

Machine Learning · Computer Science 2019-10-29 Zhehui Chen , Xingguo Li , Lin F. Yang , Jarvis Haupt , Tuo Zhao

Bilevel optimization (BLO) problem, where two optimization problems (referred to as upper- and lower-level problems) are coupled hierarchically, has wide applications in areas such as machine learning and operations research. Recently, many…

Optimization and Control · Mathematics 2025-05-19 Xiaotian Jiang , Ioannis Tsaknakis , Prashant Khanduri , Mingyi Hong

We present a computational framework for dimension reduction and surrogate modeling to accelerate uncertainty quantification in computationally intensive models with high-dimensional inputs and function-valued outputs. Our driving…

Numerical Analysis · Mathematics 2021-06-30 Helen Cleaves , Alen Alexanderian , Bilal Saad

Many real-world problems have expensive-to-compute fitness functions and are multi-objective in nature. Surrogate-assisted evolutionary algorithms are often used to tackle such problems. Despite this, literature about analysing the fitness…

Neural and Evolutionary Computing · Computer Science 2024-04-11 C. J. Rodriguez , S. L. Thomson , T. Alderliesten , P. A. N. Bosman

This paper presents a particle swarm optimization algorithm that leverages surrogate modeling to replace the conventional global best solution with the minimum of an n-dimensional quadratic form, providing a better-conditioned dynamic…

Neural and Evolutionary Computing · Computer Science 2026-03-19 Maurizio Clemente , Marcello Canova

Constant Liar (CL), Kriging Believer (KB), and fantasy models are widely used for batch selection in parallel Bayesian Optimization, yet a unified theory explaining their effectiveness and conditions under which they fail has been lacking.…

Machine Learning · Computer Science 2026-05-20 Kumbha Nagaswetha , Rabi Pathak