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Combinatorial Optimization (CO) has been a long-standing challenging research topic featured by its NP-hard nature. Traditionally such problems are approximately solved with heuristic algorithms which are usually fast but may sacrifice the…

Machine Learning · Computer Science 2021-10-26 Runzhong Wang , Zhigang Hua , Gan Liu , Jiayi Zhang , Junchi Yan , Feng Qi , Shuang Yang , Jun Zhou , Xiaokang Yang

Modeling non-empirical and highly flexible interatomic potential energy surfaces (PES) using machine learning (ML) approaches is becoming popular in molecular and materials research. Training an ML-PES is typically performed in two stages:…

Materials Science · Physics 2021-01-05 Suresh Kondati Natarajan , Miguel A. Caro

Modern machine learning algorithms usually involve tuning multiple (from one to thousands) hyperparameters which play a pivotal role in terms of model generalizability. Black-box optimization and gradient-based algorithms are two dominant…

Machine Learning · Computer Science 2021-02-19 Bin Gu , Guodong Liu , Yanfu Zhang , Xiang Geng , Heng Huang

Algorithm selection and hyperparameter tuning are critical steps in both academic and applied machine learning. On the other hand, these steps are becoming ever increasingly delicate due to the extensive rise in the number, diversity, and…

Machine Learning · Computer Science 2023-09-15 Ahmad Esmaeili , Julia T. Rayz , Eric T. Matson

Gradient-based hyperparameter optimization (HPO) have emerged recently, leveraging bilevel programming techniques to optimize hyperparameter by estimating hypergradient w.r.t. validation loss. Nevertheless, previous theoretical works mainly…

Machine Learning · Computer Science 2026-02-23 Yubo Zhou , Jun Shu , Junmin Liu , Deyu Meng

The goal of Quality Diversity Optimization is to generate a collection of diverse yet high-performing solutions to a given problem at hand. Typical benchmark problems are, for example, finding a repertoire of robot arm configurations or a…

Machine Learning · Computer Science 2022-08-02 Lennart Schneider , Florian Pfisterer , Janek Thomas , Bernd Bischl

A forecasting ensemble consisting of a diverse range of estimators for both local and global univariate forecasting, in particular MQ-CNN,DeepAR, Prophet, NPTS, ARIMA and ETS, can be used to make forecasts for a variety of problems. This…

Machine Learning · Computer Science 2023-11-08 David Hoffmann

Optimization plays a costly and crucial role in developing machine learning systems. In learned optimizers, the few hyperparameters of commonly used hand-designed optimizers, e.g. Adam or SGD, are replaced with flexible parametric…

Machine Learning · Computer Science 2022-07-19 Luke Metz , C. Daniel Freeman , James Harrison , Niru Maheswaranathan , Jascha Sohl-Dickstein

The recent rise in popularity of Hyperparameter Optimization (HPO) for deep learning has highlighted the role that good hyperparameter (HP) space design can play in training strong models. In turn, designing a good HP space is critically…

Machine Learning · Computer Science 2023-05-29 Shuhei Watanabe , Archit Bansal , Frank Hutter

We study reinforcement learning in hybrid discrete-continuous action spaces, such as settings where the discrete component selects a regime (or index) and the continuous component optimizes within it -- a structure common in robotics,…

Machine Learning · Computer Science 2026-05-15 Matias Alvo , Daniel Russo , Yash Kanoria

Topology optimization (TO) is a method of deriving an optimal design that satisfies a given load and boundary conditions within a design domain. This method enables effective design without initial design, but has been limited in use due to…

Machine Learning · Computer Science 2023-06-06 Seungyeon Shin , Dongju Shin , Namwoo Kang

The increasing capabilities of Machine Learning (ML) models go hand in hand with an immense amount of data and computational power required for training. Therefore, training is usually outsourced into HPC facilities, where we have started…

Machine Learning · Computer Science 2025-01-28 Sabrina Herbst , Vincenzo De Maio , Ivona Brandic

The current boom of learned query optimizers (LQO) can be explained not only by the general continuous improvement of deep learning (DL) methods but also by the straightforward formulation of a query optimization problem (QOP) as a machine…

Databases · Computer Science 2024-02-29 Claude Lehmann , Pavel Sulimov , Kurt Stockinger

Given a Hyperparameter Optimization(HPO) problem, how to design an algorithm to find optimal configurations efficiently? Bayesian Optimization(BO) and the multi-fidelity BO methods employ surrogate models to sample configurations based on…

Machine Learning · Computer Science 2024-02-22 Yang Zhang , Haiyang Wu , Yuekui Yang

Automated Machine Learning (AutoML) techniques have recently been introduced to design Collaborative Filtering (CF) models in a data-specific manner. However, existing works either search architectures or hyperparameters while ignoring the…

Information Retrieval · Computer Science 2023-07-21 Yan Wen , Chen Gao , Lingling Yi , Liwei Qiu , Yaqing Wang , Yong Li

The effectiveness and efficiency of machine learning methodologies are crucial, especially with respect to the quality of results and computational cost. This paper discusses different model optimization techniques, providing a…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-05-30 Marcin Lawenda , Kyrylo Khloponin , Krzesimir Samborski , Łukasz Szustak

Machine learning applications often require hyperparameter tuning. The hyperparameters usually drive both the efficiency of the model training process and the resulting model quality. For hyperparameter tuning, machine learning algorithms…

Machine Learning · Computer Science 2018-08-06 Patrick Koch , Oleg Golovidov , Steven Gardner , Brett Wujek , Joshua Griffin , Yan Xu

We address the challenge of optimizing meta-parameters (hyperparameters) in machine learning, a key factor for efficient training and high model performance. Rather than relying on expensive meta-parameter search methods, we introduce…

Machine Learning · Computer Science 2025-07-10 Arsalan Sharifnassab , Saber Salehkaleybar , Richard Sutton

In this paper we design hybrid control policies for hybrid systems whose mathematical models are unknown. Our contributions are threefold. First, we propose a framework for modelling the hybrid control design problem as a single Markov…

Systems and Control · Electrical Eng. & Systems 2020-09-03 Meet Gandhi , Atreyee Kundu , Shalabh Bhatnagar

Hyperparameter optimization in machine learning (ML) deals with the problem of empirically learning an optimal algorithm configuration from data, usually formulated as a black-box optimization problem. In this work, we propose a zero-shot…

Machine Learning · Statistics 2021-10-07 Pieter Gijsbers , Florian Pfisterer , Jan N. van Rijn , Bernd Bischl , Joaquin Vanschoren