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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

In the rapidly evolving research on artificial intelligence (AI) the demand for fast, computationally efficient, and scalable solutions has increased in recent years. The problem of optimizing the computing resources for distributed machine…

Machine Learning · Computer Science 2025-10-30 Mohammadreza Doostmohammadian , Zulfiya R. Gabidullina , Hamid R. Rabiee

In the instruction fine-tuning of large language models (LLMs), it is widely recognized that a few high-quality instructions are superior to a large number of low-quality instructions. At present, many instruction selection methods have…

Computation and Language · Computer Science 2026-02-16 Qingsong Lv , Yangning Li , Zihua Lan , Zishan Xu , Jiwei Tang , Tingwei Lu , Yinghui Li , Wenhao Jiang , Hong-Gee Kim , Hai-Tao Zheng , Philip S. Yu

Hyperparameter optimisation is a crucial process in searching the optimal machine learning model. The efficiency of finding the optimal hyperparameter settings has been a big concern in recent researches since the optimisation process could…

Machine Learning · Computer Science 2020-09-15 Yuxi Huan , Fan Wu , Michail Basios , Leslie Kanthan , Lingbo Li , Baowen Xu

High-Performance Computing (HPC) platforms enable scientific software to achieve breakthroughs in many research fields such as physics, biology, and chemistry, by employing Research Software Engineering (RSE) techniques. These include 1)…

Distributed, Parallel, and Cluster Computing · Computer Science 2019-10-16 Matan Rusanovsky , Re'em Harel , Lee-or Alon , Idan Mosseri , Harel Levin , Gal Oren

Industrial and reliability optimization problems often involve complex constraints and require efficient, interpretable solutions. This paper presents AI-AEFA, an advanced parameter reconfiguration-based metaheuristic algorithm designed to…

Artificial Intelligence · Computer Science 2025-04-03 Dikshit Chauhan , Nitin Gupta , Anupam Yadav

Automated machine learning (AutoML) usually involves several crucial components, such as Data Augmentation (DA) policy, Hyper-Parameter Optimization (HPO), and Neural Architecture Search (NAS). Although many strategies have been developed…

Machine Learning · Computer Science 2023-03-31 Kaichen Zhou , Lanqing Hong , Shoukang Hu , Fengwei Zhou , Binxin Ru , Jiashi Feng , Zhenguo Li

The integration of Artificial Intelligence (AI) with High-Performance Computing (HPC) is transforming scientific workflows from human-directed pipelines into adaptive systems capable of autonomous decision-making. Large language models…

Training a high-quality deep neural network requires choosing suitable hyperparameters, which is a non-trivial and expensive process. Current works try to automatically optimize or design principles of hyperparameters, such that they can…

Machine Learning · Computer Science 2024-02-28 Wuyang Chen , Junru Wu , Zhangyang Wang , Boris Hanin

The emergence of large-scale, sparse, multimodal, and agentic AI models has coincided with a shift in hardware toward supernode architectures that integrate hundreds to thousands of accelerators with ultra-low-latency interconnects and…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-03-05 Xin Zhang , Beilei Sun , Teng Su , Qinghua Zhang , Chong Bao , Lei Chen , Xuefeng Jin

There is a consensus that focusing only on accuracy in searching for optimal machine learning models amplifies biases contained in the data, leading to unfair predictions and decision supports. Recently, multi-objective hyperparameter…

Machine Learning · Computer Science 2022-05-19 Antonio Candelieri , Andrea Ponti , Francesco Archetti

As a result of the ever increasing complexity of configuring and fine-tuning machine learning models, the field of automated machine learning (AutoML) has emerged over the past decade. However, software implementations like Auto-WEKA and…

Machine Learning · Computer Science 2022-11-09 Dimitrios Iliadis , Marcel Wever , Bernard De Baets , Willem Waegeman

The choice of input-data used to train algorithm-selection models is recognised as being a critical part of the model success. Recently, feature-free methods for algorithm-selection that use short trajectories obtained from running a solver…

Neural and Evolutionary Computing · Computer Science 2024-04-09 Quentin Renau , Emma Hart

The performance of modern machine learning algorithms depends upon the selection of a set of hyperparameters. Common examples of hyperparameters are learning rate and the number of layers in a dense neural network. Auto-ML is a branch of…

Machine Learning · Computer Science 2024-01-01 Joshua Inman , Tanmay Khandait , Giulia Pedrielli , Lalitha Sankar

Hyperparameter optimization constitutes a large part of typical modern machine learning workflows. This arises from the fact that machine learning methods and corresponding preprocessing steps often only yield optimal performance when…

The rising usage of AI and ML-based processing across application domains has exacerbated the need for low-cost ML implementation, specifically for resource-constrained embedded systems. To this end, approximate computing, an approach that…

Hardware Architecture · Computer Science 2024-04-22 Siva Satyendra Sahoo , Salim Ullah , Soumyo Bhattacharjee , Akash Kumar

Efficient exploitation of exascale architectures requires rethinking of the numerical algorithms used in many large-scale applications. These architectures favor algorithms that expose ultra fine-grain parallelism and maximize the ratio of…

Superconducting magnets for particle accelerators are particularly challenging to design because they involve a large number of coupled physical phenomena and the management of complex datasets. Artificial Intelligence (AI), including…

Energy efficiency has emerged as a central challenge for modern high-performance computing (HPC) systems, where escalating computational demands and architectural complexity have led to significant energy footprints. This paper presents the…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-11-06 Kajol Kulkarni , Samuel Kemmler , Anna Schwarz , Gulcin Gedik , Yanxiang Chen , Dimitrios Papageorgiou , Ioannis Kavroulakis , Roman Iakymchuk

Multi-party collaborative training, such as distributed learning and federated learning, is used to address the big data challenges. However, traditional multi-party collaborative training algorithms were mainly designed for balanced data…

Machine Learning · Computer Science 2023-08-08 Xidong Wu , Zhengmian Hu , Jian Pei , Heng Huang