Related papers: Minima Hopping Guided Path Search: An Efficient Me…
This paper explores the Navigation Among Movable Obstacles (NAMO) problem and proposes joint path and push planning: which path to take and in what direction the obstacles should be pushed at, given a start and goal position. We present a…
We present S-Path-RAG, a semantic-aware shortest-path Retrieval-Augmented Generation framework designed to improve multi-hop question answering over large knowledge graphs. S-Path-RAG departs from one-shot, text-heavy retrieval by…
A method for computing minimum ignition energies for gaseous fuel mixtures with detailed and reduced chemistry, by numerical integration of time-dependent conservation equations in a spherically symmetrical configuration, is presented and…
Low-temperature plasmas are partially ionized gases, where ions and neutrals coexist in a highly reactive environment. This creates a rich chemistry, which is often difficult to understand in its full complexity. In this work, we develop a…
Shortest path search is a core operation in graph-based applications, yet existing methods face important limitations. Classical algorithms such as Dijkstra's and A* become inefficient as graphs grow more complex, while index-based…
Using the Dominant Reaction Pathways method, we perform an ab-initio quantum-mechanical simulation of a conformational transition of a peptide chain. The method we propose makes it possible to investigate the out-of-equilibrium dynamics of…
Machine learning has recently emerged as a powerful tool for generating new molecular and material structures. The success of state-of-the-art models stems from their ability to incorporate physical symmetries, such as translation,…
The advancement of mobile technologies and the proliferation of map-based applications have enabled a user to access a wide variety of services that range from information queries to navigation systems. Due to the popularity of map-based…
We construct path integrals for stochastic hybrid reaction-diffusion (RD) processes, in which the reaction terms depend on the discrete state of a randomly switching environment. We proceed by spatially discretizing a given RD system and…
We develop a non-empirical scheme to search for the minimum-energy escape paths from the minima of the potential surface to unknown saddle points nearby. A stochastic algorithm is constructed to move the walkers up the surface through the…
Empirical force fields employed in molecular dynamics simulations of complex systems can be optimised to reproduce experimentally determined structural and thermodynamic properties. In contrast, experimental knowledge about the rates of…
Minimum energy path (MEP) search is a vital but often very time-consuming method to predict the transition states of versatile dynamic processes in chemistry, physics, and materials science. In this study, we reveal that the chemical bond…
Due to the vastly different energy consumption between up-slope and down-slope, a path with the shortest length on a complex off-road terrain environment (2.5D map) is not always the path with the least energy consumption. For any…
Reduction of detailed chemical reaction mechanisms is one of the key methods for mitigating the computational cost of reactive flow simulations. Exploitation of species and elementary reaction sparsity ensures the compactness of the reduced…
Fluid-structure interaction models are used to study how a material interacts with different fluids at different Reynolds numbers. Examining the same model not only for different fluids but also for different solids allows to optimize the…
We present a scheme improving the minimum-mode following method for finding first order saddle points by confining the displacements of atoms to the subset of those subject to the largest force. By doing so it is ensured that the…
The wireless mobile ad hoc network (MANET) architecture is one consisting of a set of mobile hosts capable of communicating with each other without the assistance of base stations. This has made possible creating a mobile distributed…
Understanding the mechanisms underlying crystal formation is crucial. For most systems, crystallization typically goes through a nucleation process that involves dynamics that happen at short time and length scales. Due to this, molecular…
Discovering the low-energy conformations of a molecule is of great interest to computational chemists, with applications in {\em in silico} materials design and drug discovery. In this paper, we propose a variable neighbourhood search…
Transition states (TSs) are crucial for understanding reaction mechanisms, yet their exploration is limited by the complexity of experimental and computational approaches. Here we propose TS-DFM, a flow matching framework that predicts TSs…