We investigate the explainability of graph neural networks (GNNs) as a step toward elucidating their working mechanisms. While most current methods focus on explaining graph nodes, edges, or features, we argue that, as the inherent functional mechanism of GNNs, message flows are more natural for performing explainability. To this end, we propose a novel method here, known as FlowX, to explain GNNs by identifying important message flows. To quantify the importance of flows, we propose to follow the philosophy of Shapley values from cooperative game theory. To tackle the complexity of computing all coalitions' marginal contributions, we propose a flow sampling scheme to compute Shapley value approximations as initial assessments of further training. We then propose an information-controlled learning algorithm to train flow scores toward diverse explanation targets: necessary or sufficient explanations. Experimental studies on both synthetic and real-world datasets demonstrate that our proposed FlowX and its variants lead to improved explainability of GNNs.

Grouping has been commonly used in deep metric learning for computing diverse features. To improve the performance and interpretability, we propose an improved and interpretable grouping method to be integrated flexibly with any metric learning framework. Specifically, our method is based on the attention mechanism with a learnable query for each group. The query is fully trainable and can capture group-specific information when combined with the diversity loss. An appealing property of our method is that it naturally lends itself interpretability. The attention scores between the learnable query and each spatial position can be interpreted as the importance of that position. We formally show that our proposed grouping method is invariant to spatial permutations of features. When used as a module in convolutional neural networks, our method leads to translational invariance. We conduct comprehensive experiments to evaluate our method. Our quantitative results indicate that the proposed method outperforms prior methods consistently and significantly across different datasets, evaluation metrics, base models, and loss functions. For the first time to the best of our knowledge, our interpretation results clearly demonstrate that the proposed method enables the learning of diverse and stable semantic features across groups.

Deep learning methods are achieving ever-increasing performance on many artificial intelligence tasks. A major limitation of deep models is that they are not amenable to interpretability. This limitation can be circumvented by developing post hoc techniques to explain predictions, giving rise to the area of explainability. Recently, explainability of deep models on images and texts has achieved significant progress. In the area of graph data, graph neural networks (GNNs) and their explainability are experiencing rapid developments. However, there is neither a unified treatment of GNN explainability methods, nor a standard benchmark and testbed for evaluations. In this survey, we provide a unified and taxonomic view of current GNN explainability methods. Our unified and taxonomic treatments of this subject shed lights on the commonalities and differences of existing methods and set the stage for further methodological developments. To facilitate evaluations, we provide a testbed for GNN explainability, including datasets, common algorithms and evaluation metrics. Furthermore, we conduct comprehensive experiments to compare and analyze the performance of many techniques. Altogether, this work provides a unified methodological treatment of GNN explainability and a standardized testbed for evaluations.

Deep models are commonly treated as black-boxes and lack interpretability. Here, we propose a novel approach to interpret deep image classifiers by generating discrete masks. Our method follows the generative adversarial network formalism. The deep model to be interpreted is the discriminator while we train a generator to explain it. The generator is trained to capture discriminative image regions that should convey the same or similar meaning as the original image from the model's perspective. It produces a probability map from which a discrete mask can be sampled. Then the discriminator is used to measure the quality of the sampled mask and provide feedbacks for updating. Due to the sampling operations, the generator cannot be trained directly by back-propagation. We propose to update it using policy gradient. Furthermore, we propose to incorporate gradients as auxiliary information to reduce the search space and facilitate training. We conduct both quantitative and qualitative experiments on the ILSVRC dataset. Experimental results indicate that our method can provide reasonable explanations for predictions and outperform existing approaches. In addition, our method can pass the model randomization test, indicating that it is reasoning the attribution of network predictions.

We consider the problem of explaining the predictions of graph neural networks (GNNs), which otherwise are considered as black boxes. Existing methods invariably focus on explaining the importance of graph nodes or edges but ignore the substructures of graphs, which are more intuitive and human-intelligible. In this work, we propose a novel method, known as SubgraphX, to explain GNNs by identifying important subgraphs. Given a trained GNN model and an input graph, our SubgraphX explains its predictions by efficiently exploring different subgraphs with Monte Carlo tree search. To make the tree search more effective, we propose to use Shapley values as a measure of subgraph importance, which can also capture the interactions among different subgraphs. To expedite computations, we propose efficient approximation schemes to compute Shapley values for graph data. Our work represents the first attempt to explain GNNs via identifying subgraphs explicitly and directly. Experimental results show that our SubgraphX achieves significantly improved explanations, while keeping computations at a reasonable level.

Although there exist several libraries for deep learning on graphs, they are aiming at implementing basic operations for graph deep learning. In the research community, implementing and benchmarking various advanced tasks are still painful and time-consuming with existing libraries. To facilitate graph deep learning research, we introduce DIG: Dive into Graphs, a turnkey library that provides a unified testbed for higher level, research-oriented graph deep learning tasks. Currently, we consider graph generation, self-supervised learning on graphs, explainability of graph neural networks, and deep learning on 3D graphs. For each direction, we provide unified implementations of data interfaces, common algorithms, and evaluation metrics. Altogether, DIG is an extensible, open-source, and turnkey library for researchers to develop new methods and effortlessly compare with common baselines using widely used datasets and evaluation metrics. Source code is available at https://github.com/divelab/DIG.

The emergence of remote sensing technologies coupled with local monitoring workstations enables us the unprecedented ability to monitor the environment in large scale. Information mining from multi-channel geo-spatiotemporal data however poses great challenges to many computational sustainability applications. Most existing approaches adopt various dimensionality reduction techniques without fully taking advantage of the spatiotemporal nature of the data. In addition, the lack of labeled training data raises another challenge for modeling such data. In this work, we propose a novel semi-supervised attention-based deep representation model that learns context-aware spatiotemporal representations for prediction tasks. A combination of convolutional neural networks with a hybrid attention mechanism is adopted to extract spatial and temporal variations in the geo-spatiotemporal data. Recognizing the importance of capturing more complete temporal dependencies, we propose the hybrid attention mechanism which integrates a learnable global query into the classic self-attention mechanism. To overcome the data scarcity issue, sampled spatial and temporal context that naturally reside in the largely-available unlabeled geo-spatiotemporal data are exploited to aid meaningful representation learning. We conduct experiments on a large-scale real-world crop yield prediction task. The results show that our methods significantly outperforms existing state-of-the-art yield prediction methods, especially under the stress of training data scarcity.

Protein interactions are important in a broad range of biological processes. Traditionally, computational methods have been developed to automatically predict protein interface from hand-crafted features. Recent approaches employ deep neural networks and predict the interaction of each amino acid pair independently. However, these methods do not incorporate the important sequential information from amino acid chains and the high-order pairwise interactions. Intuitively, the prediction of an amino acid pair should depend on both their features and the information of other amino acid pairs. In this work, we propose to formulate the protein interface prediction as a 2D dense prediction problem. In addition, we propose a novel deep model to incorporate the sequential information and high-order pairwise interactions to perform interface predictions. We represent proteins as graphs and employ graph neural networks to learn node features. Then we propose the sequential modeling method to incorporate the sequential information and reorder the feature matrix. Next, we incorporate high-order pairwise interactions to generate a 3D tensor containing different pairwise interactions. Finally, we employ convolutional neural networks to perform 2D dense predictions. Experimental results on multiple benchmarks demonstrate that our proposed method can consistently improve the protein interface prediction performance.

Graphs neural networks (GNNs) learn node features by aggregating and combining neighbor information, which have achieved promising performance on many graph tasks. However, GNNs are mostly treated as black-boxes and lack human intelligible explanations. Thus, they cannot be fully trusted and used in certain application domains if GNN models cannot be explained. In this work, we propose a novel approach, known as XGNN, to interpret GNNs at the model-level. Our approach can provide high-level insights and generic understanding of how GNNs work. In particular, we propose to explain GNNs by training a graph generator so that the generated graph patterns maximize a certain prediction of the model. We formulate the graph generation as a reinforcement learning task, where for each step, the graph generator predicts how to add an edge into the current graph. The graph generator is trained via a policy gradient method based on information from the trained GNNs. In addition, we incorporate several graph rules to encourage the generated graphs to be valid. Experimental results on both synthetic and real-world datasets show that our proposed methods help understand and verify the trained GNNs. Furthermore, our experimental results indicate that the generated graphs can provide guidance on how to improve the trained GNNs.

Transposed convolutional layers have been widely used in a variety of deep models for up-sampling, including encoder-decoder networks for semantic segmentation and deep generative models for unsupervised learning. One of the key limitations of transposed convolutional operations is that they result in the so-called checkerboard problem. This is caused by the fact that no direct relationship exists among adjacent pixels on the output feature map. To address this problem, we propose the pixel transposed convolutional layer (PixelTCL) to establish direct relationships among adjacent pixels on the up-sampled feature map. Our method is based on a fresh interpretation of the regular transposed convolutional operation. The resulting PixelTCL can be used to replace any transposed convolutional layer in a plug-and-play manner without compromising the fully trainable capabilities of original models. The proposed PixelTCL may result in slight decrease in efficiency, but this can be overcome by an implementation trick. Experimental results on semantic segmentation demonstrate that PixelTCL can consider spatial features such as edges and shapes and yields more accurate segmentation outputs than transposed convolutional layers. When used in image generation tasks, our PixelTCL can largely overcome the checkerboard problem suffered by regular transposed convolutional operations.

Visualizing the details of different cellular structures is of great importance to elucidate cellular functions. However, it is challenging to obtain high quality images of different structures directly due to complex cellular environments. Fluorescence staining is a popular technique to label different structures but has several drawbacks. In particular, label staining is time consuming and may affect cell morphology, and simultaneous labels are inherently limited. This raises the need of building computational models to learn relationships between unlabeled microscopy images and labeled fluorescence images, and to infer fluorescence labels of other microscopy images excluding the physical staining process. We propose to develop a novel deep model for virtual staining of unlabeled microscopy images. We first propose a novel network layer, known as the global pixel transformer layer, that fuses global information from inputs effectively. The proposed global pixel transformer layer can generate outputs with arbitrary dimensions, and can be employed for all the regular, down-sampling, and up-sampling operators. We then incorporate our proposed global pixel transformer layers and dense blocks to build an U-Net like network. We believe such a design can promote feature reusing between layers. In addition, we propose a multi-scale input strategy to encourage networks to capture features at different scales. We conduct evaluations across various fluorescence image prediction tasks to demonstrate the effectiveness of our approach. Both quantitative and qualitative results show that our method outperforms the state-of-the-art approach significantly. It is also shown that our proposed global pixel transformer layer is useful to improve the fluorescence image prediction results.

Interpreting deep neural networks is of great importance to understand and verify deep models for natural language processing (NLP) tasks. However, most existing approaches only focus on improving the performance of models but ignore their interpretability. In this work, we propose an approach to investigate the meaning of hidden neurons of the convolutional neural network (CNN) models. We first employ saliency map and optimization techniques to approximate the detected information of hidden neurons from input sentences. Then we develop regularization terms and explore words in vocabulary to interpret such detected information. Experimental results demonstrate that our approach can identify meaningful and reasonable interpretations for hidden spatial locations. Additionally, we show that our approach can describe the decision procedure of deep NLP models.

Context-based attention models achieve state-of-the-art results on constructing document representations. Current methods build document representations based on a trainable global context vector for all documents, while local contexts capturing document-specific information are ignored. Representing document context as a vector also restricts the model's capacity to capture complete semantic components of documents. In this work, we address these limitations by proposing novel attention-based approaches. We first propose a local and global context attention (LGCA) model, which constructs the context representations of a document as a combination of global and local contexts. The local context is used to capture local document-specific information. Furthermore, a multi-context attention (MCA) model is proposed to capture multiple local contexts within a document, thereby fusing the overall semantic information of documents. We conduct experiments on document-level sentiment classification tasks where extra user and product information is shown to be important. Experimental results indicate that our methods significantly outperform previous models with and without user and product information. It is also demonstrated that our model has great potential of handling extra information to improve document classification performance.

Neuron tracing, also known as neuron reconstruction, studies 3D morphologies of neurons based on imaging data. Neuron reconstruction is of fundamental importance in computational neuroscience since it is a crucial step towards reverse engineering of the wiring and functions of a brain. On the other hand, it is not possible to manually trace all neurons due to the complexity and cost of this task. Hence, it raises the need of building a computational pipeline to perform automatic neuron reconstruction. In this work, we propose a deep learning approach for improving the accuracy of 3D neuron reconstruction. First, we propose to learn shared features among different images in the whole dataset. Such shared features are learned automatically by our model at different scales. Second, we propose to incorporate such features to guide the information flow in the network. Specifically, we propose to build skip connections between the encoder and the decoder of our networks by incorporating the hierarchical and shared features. Our proposed skip connections are built based on the attention mechanism, where the hierarchical shared features serve as the query matrix and the local input features serve as the key and value matrices. Since the parameters are learned automatically, we expect that only useful spatial information is transmitted to the decoder. We conduct both qualitative and quantitative experiments to demonstrate the effectiveness of our proposed method. Experimental results show that our proposed model has the ability to capture detailed structural information for neurons. Our results also demonstrate that the proposed model is robust to noise. In addition, quantitative evaluations show that our method achieves better performance than other approaches.

The key idea of variational auto-encoders (VAEs) resembles that of traditional auto-encoder models in which spatial information is supposed to be explicitly encoded in the latent space. However, the latent variables in VAEs are vectors, which can be interpreted as multiple feature maps of size 1x1. Such representations can only convey spatial information implicitly when coupled with powerful decoders. In this work, we propose spatial VAEs that use feature maps of larger size as latent variables to explicitly capture spatial information. This is achieved by allowing the latent variables to be sampled from matrix-variate normal (MVN) distributions whose parameters are computed from the encoder network. To increase dependencies among locations on latent feature maps and reduce the number of parameters, we further propose spatial VAEs via low-rank MVN distributions. Experimental results show that the proposed spatial VAEs outperform original VAEs in capturing rich structural and spatial information.

In this demo paper, we present the XFake system, an explainable fake news detector that assists end-users to identify news credibility. To effectively detect and interpret the fakeness of news items, we jointly consider both attributes (e.g., speaker) and statements. Specifically, MIMIC, ATTN and PERT frameworks are designed, where MIMIC is built for attribute analysis, ATTN is for statement semantic analysis and PERT is for statement linguistic analysis. Beyond the explanations extracted from the designed frameworks, relevant supporting examples as well as visualization are further provided to facilitate the interpretation. Our implemented system is demonstrated on a real-world dataset crawled from PolitiFact1, where thousands of verified political news have been collected.

MOTIVATION: Cellular function is closely related to the localizations of its sub-structures. It is, however, challenging to experimentally label all sub-cellular structures simultaneously in the same cell. This raises the need of building a computational model to learn the relationships among these sub-cellular structures and use reference structures to infer the localizations of other structures. RESULTS: We formulate such a task as a conditional image generation problem and propose to use conditional generative adversarial networks for tackling it. We employ an encoder-decoder network as the generator and propose to use skip connections between the encoder and decoder to provide spatial information to the decoder. To incorporate the conditional information in a variety of different ways, we develop three different types of skip connections, known as the self-gated connection, encoder-gated connection and label-gated connection. The proposed skip connections are built based on the conditional information using gating mechanisms. By learning a gating function, the network is able to control what information should be passed through the skip connections from the encoder to the decoder. Since the gate parameters are also learned automatically, we expect that only useful spatial information is transmitted to the decoder to help image generation. We perform both qualitative and quantitative evaluations to assess the effectiveness of our proposed approaches. Experimental results show that our cGAN-based approaches have the ability to generate the desired sub-cellular structures correctly. Our results also demonstrate that the proposed approaches outperform the existing approach based on adversarial auto-encoders, and the new skip connections lead to improved performance. In addition, the localizations of generated sub-cellular structures by our approaches are consistent with observations in biological experiments. AVAILABILITY AND IMPLEMENTATION: The source code and more results are available at https://github.com/divelab/cgan/.