论文标题

有效的模块化图转换规则应用程序

Efficient Modular Graph Transformation Rule Application

论文作者

Andersen, Jakob L., Fagerberg, Rolf, Kolčák, Juri, Laurent, Christophe V. F. P., Merkle, Daniel, Nøjgaard, Nikolai

论文摘要

事实证明,图形形式主义是用于建模化学反应的合适工具。它们在理论研究中得到了很好的确立,并且在化学方面的实际应用中也越来越多。后者是通过制定编程框架使形式主义可执行的。 但是,此类框架在大型化学反应网络中的应用带来了独特的计算挑战。这样的特征是所涉及的图的固有组合性质。这些图由许多连接的组件组成,代表单个分子。虽然可以将实现图转换的现有方法应用于此类图,但随着化学反应网络的大小的增长,构造图匹配的组合匹配很快就成为一种计算瓶颈。 在此贡献中,我们开发了一种新的方法,用于在图形转换规则应用程序期间枚举图形匹配。该方法旨在在这种情况下提高性能,并基于以迭代性,组件方式构建图形匹配,该匹配允许尽早检测到冗余应用程序。我们进一步扩展了基于图的局部对称性的有效启发式算法,这使我们能够尽早检测并丢弃同构应用。最后,我们对现实生活和合成数据进行化学网络生成实验,并与该领域的最新算法进行比较。

Graph transformation formalisms have proven to be suitable tools for the modelling of chemical reactions. They are well established in theoretical studies and increasingly also in practical applications in chemistry. The latter is made feasible via the development of programming frameworks which makes the formalisms executable. The application of such frameworks to large networks of chemical reactions, however, poses unique computational challenges. One such characteristic is the inherent combinatorial nature of the graphs involved. The graphs consist of many connected components, representing individual molecules. While the existing methods for implementing graph transformations can be applied to such graphs, the combinatorics of constructing graph matches quickly becomes a computational bottleneck as the size of the chemical reaction network grows. In this contribution, we develop a new method of enumerating graph matches during graph transformation rule application. The method is designed to improve performance in such scenarios and is based on constructing graph matches in an iterative, component-wise fashion which allows redundant applications to be detected early and pruned. We further extend the algorithm with an efficient heuristic based on local symmetries of the graphs, which allow us to detect and discard isomorphic applications early. Finally, we conduct chemical network generation experiments on real-life as well as synthetic data and compare against the state-of-the-art algorithm in the field.

扫码加入交流群

加入微信交流群

微信交流群二维码

扫码加入学术交流群,获取更多资源