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Register a new userGraph Neural Network for Metal Organic Framework Potential Energy Approximation
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Metal-organic frameworks (MOFs) are nanoporous compounds composed of metal ions and organic linkers. MOFs play an important role in industrial applications such as gas separation, gas purification, and electrolytic catalysis. Important MOF properties such as potential energy are currently computed via techniques such as density functional theory (DFT). Although DFT provides accurate results, it is computationally costly. We propose a machine learning approach for estimating the potential energy of candidate MOFs, decomposing it into separate pair-wise atomic interactions using a graph neural network. Such a technique will allow high-throughput screening of candidates MOFs. We also generate a database of 50,000 spatial configurations and high-quality potential energy values using DFT.
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Interpretable brain network models for disease prediction are of great value for the advancement of neuroscience. GNNs are promising to model complicated network data, but they are prone to overfitting and suffer from poor interpretability, which prevents their usage in decision-critical scenarios like healthcare. To bridge this gap, we propose BrainNNExplainer, an interpretable GNN framework for brain network analysis. It is mainly composed of two jointly learned modules: a backbone prediction model that is specifically designed for brain networks and an explanation generator that highlights disease-specific prominent brain network connections. Extensive experimental results with visualizations on two challenging disease prediction datasets demonstrate the unique interpretability and outstanding performance of BrainNNExplainer.
Traffic forecasting is a particularly challenging application of spatiotemporal forecasting, due to the time-varying traffic patterns and the complicated spatial dependencies on road networks. To address this challenge, we learn the traffic network as a graph and propose a novel deep learning framework, Traffic Graph Convolutional Long Short-Term Memory Neural Network (TGC-LSTM), to learn the interactions between roadways in the traffic network and forecast the network-wide traffic state. We define the traffic graph convolution based on the physical network topology. The relationship between the proposed traffic graph convolution and the spectral graph convolution is also discussed. An L1-norm on graph convolution weights and an L2-norm on graph convolution features are added to the models loss function to enhance the interpretability of the proposed model. Experimental results show that the proposed model outperforms baseline methods on two real-world traffic state datasets. The visualization of the graph convolution weights indicates that the proposed framework can recognize the most influential road segments in real-world traffic networks.
We present graph wavelet neural network (GWNN), a novel graph convolutional neural network (CNN), leveraging graph wavelet transform to address the shortcomings of previous spectral graph CNN methods that depend on graph Fourier transform. Different from graph Fourier transform, graph wavelet transform can be obtained via a fast algorithm without requiring matrix eigendecomposition with high computational cost. Moreover, graph wavelets are sparse and localized in vertex domain, offering high efficiency and good interpretability for graph convolution. The proposed GWNN significantly outperforms previous spectral graph CNNs in the task of graph-based semi-supervised classification on three benchmark datasets: Cora, Citeseer and Pubmed.
Most of the successful deep neural network architectures are structured, often consisting of elements like convolutional neural networks and gated recurrent neural networks. Recently, graph neural networks have been successfully applied to graph structured data such as point cloud and molecular data. These networks often only consider pairwise dependencies, as they operate on a graph structure. We generalize the graph neural network into a factor graph neural network (FGNN) in order to capture higher order dependencies. We show that FGNN is able to represent Max-Product Belief Propagation, an approximate inference algorithm on probabilistic graphical models; hence it is able to do well when Max-Product does well. Promising results on both synthetic and real datasets demonstrate the effectiveness of the proposed model.
Recently, there have been some breakthroughs in graph analysis by applying the graph neural networks (GNNs) following a neighborhood aggregation scheme, which demonstrate outstanding performance in many tasks. However, we observe that the parameters of the network and the embedding of nodes are represented in real-valued matrices in existing GNN-based graph embedding approaches which may limit the efficiency and scalability of these models. It is well-known that binary vector is usually much more space and time efficient than the real-valued vector. This motivates us to develop a binarized graph neural network to learn the binary representations of the nodes with binary network parameters following the GNN-based paradigm. Our proposed method can be seamlessly integrated into the existing GNN-based embedding approaches to binarize the model parameters and learn the compact embedding. Extensive experiments indicate that the proposed binarized graph neural network, namely BGN, is orders of magnitude more efficient in terms of both time and space while matching the state-of-the-art performance.
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