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Molecular dynamics simulations hold great promise for providing insight into the microscopic behavior of complex molecular systems. However, their effectiveness is often constrained by long timescales associated with rare events. Enhanced…

Computational Physics · Physics 2026-03-03 Kai Zhu , Enrico Trizio , Jintu Zhang , Renling Hu , Linlong Jiang , Tingjun Hou , Luigi Bonati

Predictive simulations of complex systems are essential for applications ranging from weather forecasting to drug design. The veracity of these predictions hinges on their capacity to capture the effective system dynamics. Massively…

Computational Physics · Physics 2021-10-20 Pantelis R. Vlachas , Georgios Arampatzis , Caroline Uhler , Petros Koumoutsakos

This article introduces the concept of optimization learning, a methodology to design optimization proxies that learn the input/output mapping of parametric optimization problems. These optimization proxies are trustworthy by design: they…

Optimization and Control · Mathematics 2025-01-08 Pascal Van Hentenryck

The optimization of dynamic problems is both widespread and difficult. When conducting dynamic optimization, a balance between reinitialization and computational expense has to be found. There are multiple approaches to this. In parallel…

Neural and Evolutionary Computing · Computer Science 2014-01-21 Ronald Hochreiter , Christoph Waldhauser

The control of manufacturing processes must satisfy high quality and efficiency requirements while meeting safety requirements. A broad spectrum of monitoring and control strategies, such as model- and optimization-based controllers, are…

Systems and Control · Electrical Eng. & Systems 2023-01-18 Andreas Himmel , Janine Matschek , Rudolph Kok , Bruno Morabito , Hoang Hai Nguyen , Rolf Findeisen

The development of automated experimental facilities and the digitization of experimental data have introduced numerous opportunities to radically advance chemical laboratories. As many laboratory tasks involve predicting and understanding…

Systems across different industries consist of interrelated processes and decisions in different time scales including long-time decisions and short-term decisions. To optimize such systems, the most effective approach is to formulate and…

Optimization and Control · Mathematics 2025-03-25 Asha Ramanujam , Can Li

The use of machine learning algorithms to predict behaviors of complex systems is booming. However, the key to an effective use of machine learning tools in multi-physics problems, including combustion, is to couple them to physical and…

High-performance computing (HPC) centers consume substantial power, incurring environmental and operational costs. This review assesses how artificial intelligence (AI), including machine learning (ML) and optimization, improves the…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-02-03 Pierrick Pochelu , Hyacinthe Cartiaux , Julien Schleich

The repeated solution of large-scale optimization problems arises frequently in process systems engineering tasks. Decomposition-based solution methods have been widely used to reduce the corresponding computational time, yet their…

Optimization and Control · Mathematics 2023-10-12 Ilias Mitrai , Prodromos Daoutidis

Reduced environmental effect, lower operating costs, and a stable and sustainable energy supply for current and future generations are the main reasons why power optimization is important. Power optimization makes ensuring that energy is…

Artificial Intelligence · Computer Science 2024-06-25 Parag Biswas , Abdur Rashid , Angona Biswas , Md Abdullah Al Nasim , Kishor Datta Gupta , Roy George

Computer-based modelling and simulation have become useful tools to facilitate humans to understand systems in different domains, such as physics, astrophysics, chemistry, biology, economics, engineering and social science. A complex system…

Artificial Intelligence · Computer Science 2021-02-03 Xing Su , Yan Kong , Weihua Li

Traditionally, numerical algorithms are seen as isolated pieces of code confined to an {\em in silico} existence. However, this perspective is not appropriate for many modern computational approaches in control, learning, or optimization,…

Optimization and Control · Mathematics 2024-06-03 Florian Dörfler , Zhiyu He , Giuseppe Belgioioso , Saverio Bolognani , John Lygeros , Michael Muehlebach

Software developed helps world a better place ranging from system software, open source, application software and so on. Software engineering does have neural network models applied to code suggestion, bug report summarizing and so on to…

Software Engineering · Computer Science 2021-10-27 Mahendran N

Effective collaboration between humans and AI-based systems requires effective modeling of the human in the loop, both in terms of the mental state as well as the physical capabilities of the latter. However, these models can also open up…

Artificial Intelligence · Computer Science 2018-01-31 Tathagata Chakraborti , Subbarao Kambhampati

This research aims to optimize intricate learning models by implementing quantization and bit-depth optimization techniques. The objective is to significantly cut time complexity while preserving model efficiency, thus addressing the…

Machine Learning · Computer Science 2025-11-18 Mitul Goswami , Romit Chatterjee

The rapid development of large language models (LLMs) has significantly transformed the field of artificial intelligence, demonstrating remarkable capabilities in natural language processing and moving towards multi-modal functionality.…

Stochastic optimisation algorithms are the de facto standard for machine learning with large amounts of data. Handling only a subset of available data in each optimisation step dramatically reduces the per-iteration computational costs,…

Numerical Analysis · Mathematics 2024-12-19 Matthias J. Ehrhardt , Zeljko Kereta , Jingwei Liang , Junqi Tang

The rapid advances in the field of optimization methods in many pure and applied science pose the difficulty of keeping track of the developments as well as selecting an appropriate technique that best suits the problem in-hand. From a…

Neural and Evolutionary Computing · Computer Science 2011-12-30 Loris Serafino

This paper attempts to address the issues of machine learning in its current implementation. It is known that machine learning algorithms require a significant amount of data for training purposes, whereas recent developments in deep…

Machine Learning · Computer Science 2018-11-16 Georgios Mastorakis