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In modern day simulations of many-body systems much of the computational complexity is shifted to the identification of slowly changing molecular order parameters called collective variables (CV) or reaction coordinates. A vast array of…

统计力学 · 物理学 2016-04-27 Pratyush Tiwary , B. J. Berne

In stochastic optimisation, the large number of scenarios required to faithfully represent the underlying uncertainty is often a barrier to finding efficient numerical solutions. This motivates the scenario reduction problem: by find a…

最优化与控制 · 数学 2021-06-23 Julien Keutchayan , Janosch Ortmann , Walter Rei

The Container Relocation Problem (CRP) is concerned with finding a sequence of moves of containers that minimizes the number of relocations needed to retrieve all containers, while respecting a given order of retrieval. However, the…

数据结构与算法 · 计算机科学 2017-10-13 Virgile Galle , Setareh Borjian Boroujeni , Vahideh H. Manshadi , Cynthia Barnhart , Patrick Jaillet

Ant colony optimization (ACO) is a commonly used meta-heuristic to solve complex combinatorial optimization problems like traveling salesman problem (TSP), vehicle routing problem (VRP), etc. However, classical ACO algorithms provide better…

新兴技术 · 计算机科学 2021-11-05 Mrityunjay Ghosh , Nivedita Dey , Debdeep Mitra , Amlan Chakrabarti

Neural Combinatorial Optimization (NCO) has emerged as a powerful framework for solving combinatorial optimization problems by integrating deep learning-based models. This work focuses on improving existing inference techniques to enhance…

Conformal prediction (CP) is a powerful framework for quantifying uncertainty in machine learning models, offering reliable predictions with finite-sample coverage guarantees. When applied to classification, CP produces a prediction set of…

机器学习 · 计算机科学 2025-08-20 Floris den Hengst , Inès Blin , Majid Mohammadi , Syed Ihtesham Hussain Shah , Taraneh Younesian

This paper presents a framework to tackle constrained combinatorial optimization problems using deep Reinforcement Learning (RL). To this end, we extend the Neural Combinatorial Optimization (NCO) theory in order to deal with constraints in…

机器学习 · 计算机科学 2020-06-23 Ruben Solozabal , Josu Ceberio , Martin Takáč

This paper introduces the Random-Key Optimizer (RKO), a versatile and efficient stochastic local search method tailored for combinatorial optimization problems. Using the random-key concept, RKO encodes solutions as vectors of random keys…

Relevant combinatorial optimization problems (COPs) are often NP-hard. While they have been tackled mainly via handcrafted heuristics in the past, advances in neural networks have motivated the development of general methods to learn…

机器学习 · 计算机科学 2025-09-05 Tim Dernedde , Daniela Thyssens , Sören Dittrich , Maximilian Stubbemann , Lars Schmidt-Thieme

This paper deals with the Stochastic Capacitated Arc Routing Problem (SCARP), obtained by randomizing quantities on the arcs in the CARP. Optimization problems for the SCARP are characterized by decisions that are made without knowing their…

神经与进化计算 · 计算机科学 2022-11-24 Fleury Gérard , Lacomme Philippe , Christian Prins

Dynamic Programming (DP) and Constraint Programming (CP) are well-established paradigms for solving combinatorial optimization problems. Usually, these two approaches are used separately. This paper aims to show that the two can be combined…

人工智能 · 计算机科学 2026-05-25 Emma Legrand , Roger Kameugne , Pierre Schaus

We consider the Scenario Convex Program (SCP) for two classes of optimization problems that are not tractable in general: Robust Convex Programs (RCPs) and Chance-Constrained Programs (CCPs). We establish a probabilistic bridge from the…

最优化与控制 · 数学 2014-06-18 Peyman Mohajerin Esfahani , Tobias Sutter , John Lygeros

Nature-inspired metaheuristic algorithms are important components of artificial intelligence, and are increasingly used across disciplines to tackle various types of challenging optimization problems. This paper demonstrates the usefulness…

神经与进化计算 · 计算机科学 2024-08-20 Elvis Han Cui , Zizhao Zhang , Culsome Junwen Chen , Weng Kee Wong

The problem of constrained reinforcement learning (CRL) holds significant importance as it provides a framework for addressing critical safety satisfaction concerns in the field of reinforcement learning (RL). However, with the introduction…

机器学习 · 计算机科学 2023-05-24 Chengbin Xuan , Feng Zhang , Faliang Yin , Hak-Keung Lam

In this paper, we propose a Hybrid Ant Colony Optimization algorithm (HACO) for Next Release Problem (NRP). NRP, a NP-hard problem in requirement engineering, is to balance customer requests, resource constraints, and requirement…

神经与进化计算 · 计算机科学 2017-04-18 He Jiang , Jingyuan Zhang , Jifeng Xuan , Zhilei Ren , Yan Hu

A macroscopic mesoscopic, deterministic stochastic coupling strategy is proposed to accelerate the direct simulation Monte Carlo (DSMC) method for chemical reaction. First, a macroscopic synthetic equation is formulated by integrating…

计算物理 · 物理学 2026-05-14 Hong Deng , Liyan Luo , Lei Wu

Large-scale problems are nonlinear problems that need metaheuristics, or global optimization algorithms. This paper reviews nature-inspired metaheuristics, then it introduces a framework named Competitive Ant Colony Optimization inspired by…

神经与进化计算 · 计算机科学 2013-12-17 M. A. El-Dosuky

This study considers using Metropolis-Hastings algorithm for stochastic simulation of chemical reactions. The proposed method uses SSA (Stochastic Simulation Algorithm) distribution which is a standard method for solving well-stirred…

数值分析 · 计算机科学 2014-10-31 Azam S. Zavar Moosavi , Paul Tranquilli , Adrian Sandu

Simulating chemical systems is highly sought after and computationally challenging, as the number of degrees of freedom increases exponentially with the size of the system. Quantum computers have been proposed as a computational means to…

Automated process control systems (APCS) are widely used in modern industrial enterprises. They address three key objectives: ensuring the required quality of manufactured products, ensuring process safety for people and the environment,…

系统与控制 · 电气工程与系统科学 2026-03-18 Ruslan Zakirzyanov