基于真实分子与反应的抽象反应网络的可实现性
On the realizability of abstract reaction networks with real molecules and reactions
AI总结：
本文研究抽象反应网络的可实现性问题，证明其为NP完全问题，提出受VF2系列算法启发的回溯剪枝算法求解，该研究为抽象反应网络的真实化学实现提供了理论与算法支撑。
AI中文摘要：
抽象反应网络不仅作为化学反应的模型，还可作为复杂系统的模型，应用于生态学、流行病学等领域，也是非标准计算的若干替代范式之一。因此，确定抽象反应网络能否通过一组具体分子与合理化学反应机制实现具有重要意义。已知反应网络可通过化学图（即路易斯结构）实现当且仅当它是保守的。本文考虑的问题是：为反应网络(X,R)中的一组抽象实体X分配一组已知分子集合M，使得每个反应满足质量平衡，并符合允许的化学反应机制集合之一。我们证明该问题是NP完全的。不过，实际中可使用回溯剪枝算法解决该问题，该算法受最初为子图同构问题设计的VF2系列算法启发。
英文摘要：
Abstract reaction networks appear not only as models of chemical reactions but also as models of complex systems, with applications in areas such as ecology and epidemiology, and as one of several alternative paradigms for non-standard computation. It is therefore of interest to determine whether an abstract reaction network can be realized by a concrete set of molecules and plausible chemical reaction mechanisms. It is known that a reaction network has a realization in terms of chemical graphs (i.e., Lewis structures) if and only if it is conservative. Here we consider the problem of assigning a set M of known molecules to a set X of abstract entities in a reaction network (X,R) such that each reaction satisfies mass balance and adheres to one of an allowed set of chemical reaction mechanisms. We show that this problem is NP-complete. Nevertheless, it can be solved in practice using a backtrack-and-prune algorithm inspired by the VF2 family of algorithms originally designed for the subgraph isomorphism problem.
