An Integrated Fuzzy Neural Network and Topological Data Analysis for Molecular Graph Representation Learning and Property Forecasting.

Abstract

Within a recent decade, graph neural network (GNN) has emerged as a powerful neural architecture for various graph-structured data modelling and task-driven representation learning problems. Recent studies have highlighted the remarkable capabilities of GNNs in handling complex graph representation learning tasks, achieving state-of-the-art results in node/graph classification, regression, and generation. However, most traditional GNN-based architectures like GCN and GraphSAGE still faced several challenges related to the capability of preserving the multi-scaled topological structures. These models primarily focus on capturing local neighborhood information, often failing to retain global structural features essential for graph-level representation and classification tasks. Furthermore, their expressiveness is limited when learning topological structures in complex molecular graph datasets. To overcome these limitations, in this paper, we proposed a novel graph neural architecture which is an integration between neuro-fuzzy network and topological graph learning approach, naming as: FTPG. Specifically, within our proposed FTPG model, we introduce a novel approach to molecular graph representation and property prediction by integrating multi-scaled topological graph learning with advanced neural components. The architecture employs separate graph neural learning modules to effectively capture both local graph-based structures as well as global topological features. Moreover, to further address feature uncertainty in the global-view representation, a multi-layered neuro-fuzzy network is incorporated within our model to enhance the robustness and expressiveness of the learned molecular graph embeddings. This combinatorial approach can assist to leverage the strengths of multi-view and multi-modal neural learning, enabling FTPG to deliver superior performance in molecular graph tasks. Extensive experiments on real-world/benchmark molecular datasets demonstrate the effectiveness of our proposed FTPG model. It consistently outperforms state-of-the-art GNN-based baselines categorized in different approaches, including canonical local proximity message passing based, graph transformer-based, and topology-driven approaches.