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Retrosynthesis, which aims to identify viable synthetic pathways for target molecules by decomposing them into simpler precursors, is often treated as a search problem. However, its complexity arises from multi-branched tree-structured…

Artificial Intelligence · Computer Science 2025-11-25 Chengyang Tian , Yuhang Chang , Yangpeng Zhang , Yang Liu

Analyzing synthesis pathways for target molecules in a chemical reaction network annotated with information on the kinetics of individual reactions is an area of active study. This work presents a computational methodology for searching for…

Computational Engineering, Finance, and Science · Computer Science 2026-03-31 Adittya Pal , Rolf Fagerberg , Jakob Lykke Andersen , Peter Dittrich , Daniel Merkle

Safe and efficient path planning in parking scenarios presents a significant challenge due to the presence of cluttered environments filled with static and dynamic obstacles. To address this, we propose a novel and computationally efficient…

We apply energy landscape methods to digital alchemy, defining a system in which the parameters of the potential are treated as degrees of freedom. Using geometrical optimisation, we locate minima and transition states on the landscape for…

Soft Condensed Matter · Physics 2019-06-26 John W. R. Morgan , Sharon C. Glotzer

Tree search is a fundamental tool for planning, as many sequential decision-making problems can be framed as searching over tree-structured spaces. We propose an uncertainty-guided tree search algorithm for settings where the reward…

Machine Learning · Computer Science 2025-09-05 Julia Grosse , Ruotian Wu , Ahmad Rashid , Cheng Zhang , Philipp Hennig , Pascal Poupart , Agustinus Kristiadi

We apply a stochastic method of minimizing the ground state energy in variational calculations of light nuclei using the Refined Resonating Group Model (RRGM). The method utilizes a bit representation of the width parameters to be varied.…

Nuclear Theory · Physics 2008-11-26 Christian Winkler , Hartmut M. Hofmann

The time evolution of many physical, chemical, and biological systems can be modelled by stochastic transitions between the minima of the potential energy surface describing the system of interest. We show that in cases where there are two…

Statistical Mechanics · Physics 2024-09-11 S. P. Fitzgerald , A. Bailey Hass , G. Díaz Leines , A. J. Archer

Collision-free path planning is an essential requirement for autonomous exploration in unknown environments, especially when operating in confined spaces or near obstacles. This study presents an autonomous exploration technique using a…

Robotics · Computer Science 2023-02-01 Sunggoo Jung , Hanseob Lee , David Hyunchul Shim , Ali-akbar Agha-mohammadi

Path planning in obstacle-dense environments is a key challenge in robotics, and depends on inferring scene attributes and associated uncertainties. We present a multiple-hypothesis path planner designed to navigate complex environments…

Robotics · Computer Science 2023-08-16 Brian H. Wang , Beatriz Asfora , Rachel Zheng , Aaron Peng , Jacopo Banfi , Mark Campbell

The problem of mixed static and dynamic obstacle avoidance is essential for path planning in highly dynamic environment. However, the paths formed by grid edges can be longer than the true shortest paths in the terrain since their headings…

Artificial Intelligence · Computer Science 2021-03-01 Junxiao Xue , Xiangyan Kong , Bowei Dong , Mingliang Xu

Path-planning algorithms are an important part of a wide variety of robotic applications, such as mobile robot navigation and robot arm manipulation. However, in large search spaces in which local traps may exist, it remains challenging to…

Machine Learning · Computer Science 2019-08-12 Yuka Ariki , Takuya Narihira

Efficiently computing fast paths in large scale dynamic road networks (where dynamic traffic information is known over a part of the network) is a practical problem faced by several traffic information service providers who wish to offer a…

Networking and Internet Architecture · Computer Science 2007-06-27 Giacomo Nannicini , Philippe Baptiste , Gilles Barbier , Daniel Krob , Leo Liberti

This paper presents the benefits of using randomized neural networks instead of standard basis functions or deep neural networks to approximate the solutions of optimal stopping problems. The key idea is to use neural networks, where the…

Machine Learning · Statistics 2023-12-04 Calypso Herrera , Florian Krach , Pierre Ruyssen , Josef Teichmann

This paper considers a generalization of the Path Finding (PF) problem with refuelling constraints referred to as the Gas Station Problem (GSP). Similar to PF, given a graph where vertices are gas stations with known fuel prices, and edge…

Robotics · Computer Science 2025-02-25 Shizhe Zhao , Anushtup Nandy , Howie Choset , Sivakumar Rathinam , Zhongqiang Ren

We propose randomized subspace gradient methods for high-dimensional constrained optimization. While there have been similarly purposed studies on unconstrained optimization problems, there have been few on constrained optimization problems…

Optimization and Control · Mathematics 2023-07-10 Ryota Nozawa , Pierre-Louis Poirion , Akiko Takeda

Target search by active agents in rugged energy landscapes has remained a challenge because standard enhanced sampling methods do not apply to irreversible dynamics. We overcome this non-equilibrium rare-event problem by developing an…

Soft Condensed Matter · Physics 2021-01-20 Luigi Zanovello , Michele Caraglio , Thomas Franosch , Pietro Faccioli

While maximizing line-of-sight coverage of specific regions or agents in the environment is a well-explored path planning objective, the converse problem of minimizing exposure to the entire environment during navigation is especially…

Robotics · Computer Science 2024-06-24 Eugene T. Hamzezadeh , John G. Rogers , Neil T. Dantam , Andrew J. Petruska

Efficient spatial exploration is a key aspect of search and rescue. In this paper, we present a search algorithm that generates efficient trajectories that optimize the rate at which probability mass is covered by a searcher. This should…

Robotics · Computer Science 2019-06-18 Sandeep Manjanna , Herke van Hoof , Gregory Dudek

A common technique to speed up shortest path queries in graphs is to use a bidirectional search, i.e., performing a forward search from the start and a backward search from the destination until a common vertex on a shortest path is found.…

Data Structures and Algorithms · Computer Science 2023-04-04 Thomas Bläsius , Marcus Wilhelm

Power system restoration after a major blackout is a complex process, in which selection of energising paths is a key issue to realize unit and load restoration safely and efficiently. In general, the energising path scheme made beforehand…

Signal Processing · Electrical Eng. & Systems 2019-03-13 Shaoyan Li , Xueping Gu , Guangqi Zhou , Yang Li