相关论文: Finding pathways between distant local minima

Efficient algorithms for the calculation of minimum energy paths of magnetic transitions are implemented within the geodesic nudged elastic band (GNEB) approach. While an objective function is not available for GNEB and a traditional line…

When two distinct ordered phases contact, the interface may exhibit rich and fascinating structures. Focusing on the Cylinder-Gyroid interface system, transition pathways connecting various interface morphologies are studied armed with the…

We present an efficient algorithm for calculating the minimum energy path (MEP) and energy barriers between local minima on a multidimensional potential energy surface (PES). Such paths play a central role in the understanding of transition…

Study the general single-source shortest path problem. Firstly, define a path function on a set of some path with same source on a graph, and develop a kind of general single-source shortest path problem (GSSSP) on the defined path…

Path planning is crucial for the efficient operation of Autonomous Mobile Robots (AMRs) in factory environments. Many existing algorithms rely on Dubins paths, which have been adapted for various applications. However, an efficient method…

We study the use of machine learning techniques to solve a fundamental shortest path problem, known as the single-source many-targets shortest path problem (SSMTSP). Given a directed graph with non-negative edge weights, our goal is to…

Neural network minima are often connected by curves along which train and test loss remain nearly constant, a phenomenon known as mode connectivity. While this property has enabled applications such as model merging and fine-tuning, its…

This paper presents an optimal $\Theta(n \log n)$ algorithm for determining time-minimal rectilinear paths among $n$ transient rectilinear obstacles. An obstacle is transient if it exists in the scene only for a specific time interval,…

Analysing stationary point databases to extract phenomenological rate constants can become time-consuming for systems with large potential energy barriers. In the present contribution we analyse several different approaches to this problem.…

The number of observable degrees of freedom is typically limited in experiments. Here, we consider discrete Markov networks in which an observer has access to a few visible transitions and the waiting times between these transitions.…

We give an algorithm that takes a directed graph $G$ undergoing $m$ edge insertions with lengths in $[1, W]$, and maintains $(1+\epsilon)$-approximate shortest path distances from a fixed source $s$ to all other vertices. The algorithm is…

We study the query version of constrained minimum link paths between two points inside a simple polygon $P$ with $n$ vertices such that there is at least one point on the path, visible from a query point. The method is based on partitioning…

Acquiring plausible pathways on high-dimensional structural distributions is beneficial in several domains. For example, in the drug discovery field, a protein conformational pathway, i.e. a highly probable sequence of protein structural…

Computing the shortest path between two given locations in a road network is an important problem that finds applications in various map services and commercial navigation products. The state-of-the-art solutions for the problem can be…

The recently-proposed generic Dijkstra algorithm finds shortest paths in networks with continuous and contiguous resources. While the algorithm was proposed in the context of optical networks (and is applicable to other networks with finite…

Physical systems evolve from one state to another along paths of least energy barrier. Without a priori knowledge of the energy landscape, multidimensional search methods aim to find such minimum energy pathways between the initial and…

The shortest path problem is among the most fundamental combinatorial optimization problems to answer reachability queries. It is hard to deter-mine which vertices or edges are visited during shortest path traversals. In this paper, we…

There are several applications in computational biophysics which require the optimization of discrete interacting states; e.g., amino acid titration states, ligand oxidation states, or discrete rotamer angles. Such optimization can be very…

Transitions between different conformational states are ubiquitous in proteins, being involved in signaling, catalysis and other fundamental activities in cells. However, modeling those processes is extremely difficult, due to the need of…

We present an optimal and efficient algorithm for finding a shortest path in an elastic optical network. The algorithm is an adaptation of the Dijkstra shortest path algorithm, where we take into account the spectrum continuity and…