标题： 基于随机网格的自由能景观确定性路径搜索算法 显示英文标题

标题： Deterministic Path Search Algorithm on Free-Energy Landscape using Random Grids

摘要： 给定一个多维自由能或势能景观，找到连接初始（或反应物）状态和最终（或产物）状态的反应路径对于生物物理学和材料科学来说非常重要。 路径的可能性可以通过目标函数来评估，并且可以通过优化其目标函数来找到最可能的反应路径。 然而，在复杂的自由能或势能景观上的非线性优化可能会导致次优解。 在这项研究中，通过在坐标系上分配网格作为图节点并将路径的目标函数与节点之间的边成本相关联，使用确定性的路径寻找方法（如图上的Dijkstra算法）避免了这一缺点。 此外，由于随机网格比规则网格更准确地表示路径，因此建议使用随机网格。 作为一个演示，所提出的方法成功应用于在三孔势能模型中找到最小阻力路径，证明了所提出的方法是有前景的。 显示英文摘要

摘要： Given a multidimensional free-energy or potential-energy landscape, finding reaction paths that connect an initial (or reactant) state and a final (or product) state is important for biophysics and materials science. The likelihood of a path can be evaluated using an objective function, and the most likely reaction path can be found by optimizing its objective function. However, nonlinear optimization on a complex free-energy or potential-energy landscape may lead to suboptimal solutions. In this study, this drawback is avoided using deterministic path-finding methods such as Dijkstra's algorithm on a graph by assigning grids on the coordinate system to graph nodes and relating the objective function of the path to the edge cost between the nodes. Furthermore, the use of random grids is proposed because they more accurately represent paths than regular grids. As a demonstration, the proposed method is successfully applied to find the minimum resistance path on a three-hole potential model, demonstrating that the proposed method is promising.