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Hyperparameter optimisation (HPO) is crucial for achieving strong performance in reinforcement learning (RL), as RL algorithms are inherently sensitive to hyperparameter settings. Probabilistic Curriculum Learning (PCL) is a curriculum…

Machine Learning · Computer Science 2025-04-10 Llewyn Salt , Marcus Gallagher

Short-term load forecasting is of paramount importance in the efficient operation and planning of power systems, given its inherent non-linear and dynamic nature. Recent strides in deep learning have shown promise in addressing this…

Machine Learning · Computer Science 2023-09-20 Paapa Kwesi Quansah , Edwin Kwesi Ansah Tenkorang

Machine learning (ML)-based interatomic potentials are currently garnering a lot of attention as they strive to achieve the accuracy of electronic structure methods at the computational cost of empirical potentials. Given their generic…

Computational Physics · Physics 2020-02-20 Mariia Karabin , Danny Perez

Numerical optimization techniques are widely used in a broad area of science and technology, from finding the minimal energy of systems in Physics or Chemistry to finding optimal routes in logistics or optimal strategies for high speed…

Neural and Evolutionary Computing · Computer Science 2025-08-20 Yury Chernyak , Ijaz Ahamed Mohammad , Nikolas Masnicak , Matej Pivoluska , Martin Plesch

Probabilistic graphical models (PGMs) are widely used to discover latent structure in data, but their success hinges on selecting an appropriate model design. In practice, model specification is difficult and often requires iterative…

Machine Learning · Computer Science 2026-04-08 Kevin Zhang , Yixin Wang

Experimental multi-parameter optimization can enhance the interfacing of cold atoms with waveguides and cavities. Recent implementations of machine learning (ML) algorithms demonstrate the optimization of complex cold atom ex perimental…

Atomic Physics · Physics 2025-07-16 Paul Anderson , Sreesh Venuturumilli , Michal Bajcsy

High dimensionality in datasets produced by microarray technology presents a challenge for Machine Learning (ML) algorithms, particularly in terms of dimensionality reduction and handling imbalanced sample sizes. To mitigate the explained…

We propose a machine-learning approach based on Bayesian optimization to build global potential energy surfaces (PES) for reactive molecular systems using feedback from quantum scattering calculations. The method is designed to correct for…

Chemical Physics · Physics 2019-03-27 R. A. Vargas-Hernández , Y. Guan , D. H. Zhang , R. V. Krems

Hyperparameter Optimization (HPO) can lift the burden of tuning hyperparameters (HPs) of neural networks. HPO algorithms from the Population Based Training (PBT) family are efficient thanks to dynamically adjusting HPs every few steps of…

Machine Learning · Computer Science 2025-11-13 Alexander Chebykin , Tanja Alderliesten , Peter A. N. Bosman

Retinal vessel segmentation based on deep learning requires a lot of manual labeled data. That is time-consuming, laborious and professional. What is worse, the acquisition of abundant fundus images is difficult. These problems are more…

Image and Video Processing · Electrical Eng. & Systems 2019-08-13 Qiang Huo

In recent years, many types of machine learning potentials (MLPs) have been introduced, which are able to represent high-dimensional potential-energy surfaces (PES) with close to first-principles accuracy. Most current MLPs rely on atomic…

Materials Science · Physics 2022-04-06 Marius Herbold , Jörg Behler

Stochastic gradient descent (SGD) algorithm is an effective learning strategy to build a latent factor analysis (LFA) model on a high-dimensional and incomplete (HDI) matrix. A particle swarm optimization (PSO) algorithm is commonly adopted…

Neural and Evolutionary Computing · Computer Science 2022-08-05 Jiufang Chen , Ye Yuan

Using machine learning (ML) to construct interatomic interactions and thus potential energy surface (PES) has become a common strategy for materials design and simulations. However, those current models of machine learning interatomic…

We created a computational workflow to analyze the potential energy surface (PES) of materials using machine-learned interatomic potentials in conjunction with the minima hopping algorithm. We demonstrate this method by producing a…

Materials Science · Physics 2025-02-14 Hossein Tahmasbi , Kushal Ramakrishna , Mani Lokamani , Attila Cangi

Machine-learning-based interatomic potentials enable accurate materials simulations on extended time- and lengthscales. ML potentials based on the Atomic Cluster Expansion (ACE) framework have recently shown promising performance for this…

Computational Physics · Physics 2024-08-02 Daniel F. Thomas du Toit , Yuxing Zhou , Volker L. Deringer

This thesis is concerned with continuous, static, and single-objective optimization problems subject to inequality constraints. Nevertheless, some methods to handle other kinds of problems are briefly reviewed. The particle swarm…

Neural and Evolutionary Computing · Computer Science 2021-01-27 Mauro S. Innocente

Particle Swarm Optimization (PSO) is a stochastic technique for solving the optimization problem. Attempts have been made to shorten the computation times of PSO based algorithms with massive threads on GPUs (graphic processing units),…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-12-05 Chuan-Chi Wang , Chun-Yen Ho , Chia-Heng Tu , Shih-Hao Hung

Optimization problems often require domain-specific expertise to design problem-dependent methodologies. Recently, several approaches have gained attention by integrating large language models (LLMs) into genetic algorithms. Building on…

Neural and Evolutionary Computing · Computer Science 2025-04-15 Yamato Shinohara , Jinglue Xu , Tianshui Li , Hitoshi Iba

In transportation planning and development, transport network design problem seeks to optimize specific objectives (e.g. total travel time) through choosing among a given set of projects while keeping consumption of resources (e.g. budget)…

Optimization and Control · Mathematics 2015-02-04 Mehran Fasihozaman Langerudi

To improve decision-making and planning efficiency in back-end centralized redundant supply chains, this paper proposes a decision model integrating deep learning with intelligent particle swarm optimization. A distributed node deployment…

Machine Learning · Computer Science 2025-11-04 Shiman Zhang , Jinghan Zhou , Zhoufan Yu , Ningai Leng