MolCluster: Integrating Graph Neural Network with Community Detection for Coarse-Grained Mapping

Abstract: Coarse-grained (CG) modeling simplifies molecular systems by mapping groups of atoms into representative units. However, traditional CG approaches rely on fixed mapping rules, which limit their ability to handle diverse chemical systems and require extensive manual intervention. Thus, supervised learning-based CG methods have been proposed, enabling more automated and adaptable mapping. Nevertheless, these methods suffer from limited labeled datasets and the inability to control mapping resolution, which is essential for multiscale modeling. To overcome these limitations, we propose MolCluster, an unsupervised model that integrates a graph neural network and a community detection algorithm to extract CG representations. Additionally, a predefined group pair loss ensures the preservation of target groups, and a bisection strategy enables precise, customizable resolution across different molecular systems. In the case of the downstream task, evaluations on the MARTINI2 dataset demonstrate that MolCluster, benefiting from its label-free pretraining strategy, outperforms both traditional clustering and supervised models. Overall, these results highlight the potential of MolCluster as a core model for customizable and chemically consistent CG mapping.