Learning to Search for Fast Maximum Common Subgraph Detection

Detecting the Maximum Common Subgraph (MCS) between two input graphs is fundamental for applications in biomedical analysis, malware detection, cloud computing, etc. This is especially important in the task of drug design, where the successful extraction of common substructures in compounds can reduce the number of experiments needed to be conducted by humans. However, MCS computation is NP-hard, and state-of-the-art MCS solvers rely on heuristics in search which in practice cannot find good solution for large graph pairs under a limited search budget. Here we propose GLSearch, a Graph Neural Network based model for MCS detection, which learns to search. Our model uses a state-of-the-art branch and bound algorithm as the backbone search algorithm to extract subgraphs by selecting one node pair at a time. In order to make better node selection decision at each step, we replace the node selection heuristics with a novel task-specific Deep Q-Network (DQN), allowing the search process to find larger common subgraphs faster. To enhance the training of DQN, we leverage the search process to provide supervision in a pre-training stage and guide our agent during an imitation learning stage. Therefore, our framework allows search and reinforcement learning to mutually benefit each other. Experiments on synthetic and real-world large graph pairs demonstrate that our model outperforms state-of-the-art MCS solvers and neural graph matching network models.