GROVER: Self-supervised Message Passing Transformer on Large-scale Molecular Data

How to obtain informative representations of molecules is a crucial prerequisite in AI-driven drug design and discovery. Recent researches abstract molecules as graphs and employ Graph Neural Networks (GNNs) for task-specific and data-driven molecular representation learning. Nevertheless, two "dark clouds" impede the usage of GNNs in real scenarios: (1) insufficient labeled molecules for supervised training; (2) poor generalization capabilities to new-synthesized molecules. To address them both, we propose a novel molecular representation framework, GROVER, which stands for Graph Representation frOm self-superVised mEssage passing tRansformer. With carefully designed self-supervised tasks in node, edge and graph-level, GROVER can learn rich structural and semantic information of molecules from enormous unlabelled molecular data. Rather, to encode such complex information, GROVER integrates Message Passing Networks with the Transformer-style architecture to deliver a class of more expressive encoders of molecules. The flexibility of GROVER allows it to be trained efficiently on large-scale molecular dataset without requiring any supervision, thus being immunized to the two issues mentioned above. We pre-train GROVER with 100 million parameters on 10 million unlabelled molecules---the biggest GNN and the largest training dataset that we have ever met. We then leverage the pre-trained GROVER to downstream molecular property prediction tasks followed by task-specific fine-tuning, where we observe a huge improvement (more than 6% on average) over current state-of-the-art methods on 11 challenging benchmarks. The insights we gained are that well-designed self-supervision losses and largely-expressive pre-trained models enjoy the significant potential on performance boosting.

Dual-Sampling Attention Network for Diagnosis of COVID-19 from Community Acquired Pneumonia

The coronavirus disease (COVID-19) is rapidly spreading all over the world, and has infected more than 1,436,000 people in more than 200 countries and territories as of April 9, 2020. Detecting COVID-19 at early stage is essential to deliver proper healthcare to the patients and also to protect the uninfected population. To this end, we develop a dual-sampling attention network to automatically diagnose COVID- 19 from the community acquired pneumonia (CAP) in chest computed tomography (CT). In particular, we propose a novel online attention module with a 3D convolutional network (CNN) to focus on the infection regions in lungs when making decisions of diagnoses. Note that there exists imbalanced distribution of the sizes of the infection regions between COVID-19 and CAP, partially due to fast progress of COVID-19 after symptom onset. Therefore, we develop a dual-sampling strategy to mitigate the imbalanced learning. Our method is evaluated (to our best knowledge) upon the largest multi-center CT data for COVID-19 from 8 hospitals. In the training-validation stage, we collect 2186 CT scans from 1588 patients for a 5-fold cross-validation. In the testing stage, we employ another independent large-scale testing dataset including 2796 CT scans from 2057 patients. Results show that our algorithm can identify the COVID-19 images with the area under the receiver operating characteristic curve (AUC) value of 0.944, accuracy of 87.5%, sensitivity of 86.9%, specificity of 90.1%, and F1-score of 82.0%. With this performance, the proposed algorithm could potentially aid radiologists with COVID-19 diagnosis from CAP, especially in the early stage of the COVID-19 outbreak.

Hypergraph Learning for Identification of COVID-19 with CT Imaging

The coronavirus disease, named COVID-19, has become the largest global public health crisis since it started in early 2020. CT imaging has been used as a complementary tool to assist early screening, especially for the rapid identification of COVID-19 cases from community acquired pneumonia (CAP) cases. The main challenge in early screening is how to model the confusing cases in the COVID-19 and CAP groups, with very similar clinical manifestations and imaging features. To tackle this challenge, we propose an Uncertainty Vertex-weighted Hypergraph Learning (UVHL) method to identify COVID-19 from CAP using CT images. In particular, multiple types of features (including regional features and radiomics features) are first extracted from CT image for each case. Then, the relationship among different cases is formulated by a hypergraph structure, with each case represented as a vertex in the hypergraph. The uncertainty of each vertex is further computed with an uncertainty score measurement and used as a weight in the hypergraph. Finally, a learning process of the vertex-weighted hypergraph is used to predict whether a new testing case belongs to COVID-19 or not. Experiments on a large multi-center pneumonia dataset, consisting of 2,148 COVID-19 cases and 1,182 CAP cases from five hospitals, are conducted to evaluate the performance of the proposed method. Results demonstrate the effectiveness and robustness of our proposed method on the identification of COVID-19 in comparison to state-of-the-art methods.

Adaptive Feature Selection Guided Deep Forest for COVID-19 Classification with Chest CT

Chest computed tomography (CT) becomes an effective tool to assist the diagnosis of coronavirus disease-19 (COVID-19). Due to the outbreak of COVID-19 worldwide, using the computed-aided diagnosis technique for COVID-19 classification based on CT images could largely alleviate the burden of clinicians. In this paper, we propose an Adaptive Feature Selection guided Deep Forest (AFS-DF) for COVID-19 classification based on chest CT images. Specifically, we first extract location-specific features from CT images. Then, in order to capture the high-level representation of these features with the relatively small-scale data, we leverage a deep forest model to learn high-level representation of the features. Moreover, we propose a feature selection method based on the trained deep forest model to reduce the redundancy of features, where the feature selection could be adaptively incorporated with the COVID-19 classification model. We evaluated our proposed AFS-DF on COVID-19 dataset with 1495 patients of COVID-19 and 1027 patients of community acquired pneumonia (CAP). The accuracy (ACC), sensitivity (SEN), specificity (SPE) and AUC achieved by our method are 91.79%, 93.05%, 89.95% and 96.35%, respectively. Experimental results on the COVID-19 dataset suggest that the proposed AFS-DF achieves superior performance in COVID-19 vs. CAP classification, compared with 4 widely used machine learning methods.

COVID-DA: Deep Domain Adaptation from Typical Pneumonia to COVID-19

The outbreak of novel coronavirus disease 2019 (COVID-19) has already infected millions of people and is still rapidly spreading all over the globe. Most COVID-19 patients suffer from lung infection, so one important diagnostic method is to screen chest radiography images, e.g., X-Ray or CT images. However, such examinations are time-consuming and labor-intensive, leading to limited diagnostic efficiency. To solve this issue, AI-based technologies, such as deep learning, have been used recently as effective computer-aided means to improve diagnostic efficiency. However, one practical and critical difficulty is the limited availability of annotated COVID-19 data, due to the prohibitive annotation costs and urgent work of doctors to fight against the pandemic. This makes the learning of deep diagnosis models very challenging. To address this, motivated by that typical pneumonia has similar characteristics with COVID-19 and many pneumonia datasets are publicly available, we propose to conduct domain knowledge adaptation from typical pneumonia to COVID-19. There are two main challenges: 1) the discrepancy of data distributions between domains; 2) the task difference between the diagnosis of typical pneumonia and COVID-19. To address them, we propose a new deep domain adaptation method for COVID-19 diagnosis, namely COVID-DA. Specifically, we alleviate the domain discrepancy via feature adversarial adaptation and handle the task difference issue via a novel classifier separation scheme. In this way, COVID-DA is able to diagnose COVID-19 effectively with only a small number of COVID-19 annotations. Extensive experiments verify the effectiveness of COVID-DA and its great potential for real-world applications.

Large-Scale Screening of COVID-19 from Community Acquired Pneumonia using Infection Size-Aware Classification

The worldwide spread of coronavirus disease (COVID-19) has become a threatening risk for global public health. It is of great importance to rapidly and accurately screen patients with COVID-19 from community acquired pneumonia (CAP). In this study, a total of 1658 patients with COVID-19 and 1027 patients of CAP underwent thin-section CT. All images were preprocessed to obtain the segmentations of both infections and lung fields, which were used to extract location-specific features. An infection Size Aware Random Forest method (iSARF) was proposed, in which subjects were automated categorized into groups with different ranges of infected lesion sizes, followed by random forests in each group for classification. Experimental results show that the proposed method yielded sensitivity of 0.907, specificity of 0.833, and accuracy of 0.879 under five-fold cross-validation. Large performance margins against comparison methods were achieved especially for the cases with infection size in the medium range, from 0.01% to 10%. The further inclusion of Radiomics features show slightly improvement. It is anticipated that our proposed framework could assist clinical decision making.

Fisher Deep Domain Adaptation

Deep domain adaptation models learn a neural network in an unlabeled target domain by leveraging the knowledge from a labeled source domain. This can be achieved by learning a domain-invariant feature space. Though the learned representations are separable in the source domain, they usually have a large variance and samples with different class labels tend to overlap in the target domain, which yields suboptimal adaptation performance. To fill the gap, a Fisher loss is proposed to learn discriminative representations which are within-class compact and between-class separable. Experimental results on two benchmark datasets show that the Fisher loss is a general and effective loss for deep domain adaptation. Noticeable improvements are brought when it is used together with widely adopted transfer criteria, including MMD, CORAL and domain adversarial loss. For example, an absolute improvement of 6.67% in terms of the mean accuracy is attained when the Fisher loss is used together with the domain adversarial loss on the Office-Home dataset.

Infant brain MRI segmentation with dilated convolution pyramid downsampling and self-attention

In this paper, we propose a dual aggregation network to adaptively aggregate different information in infant brain MRI segmentation. More precisely, we added two modules based on 3D-UNet to better model information at different levels and locations. The dilated convolution pyramid downsampling module is mainly to solve the problem of loss of spatial information on the downsampling process, and it can effectively save details while reducing the resolution. The self-attention module can integrate the remote dependence on the feature maps in two dimensions of spatial and channel, effectively improving the representation ability and discriminating ability of the model. Our results are compared to the winners of iseg2017's first evaluation, the DICE ratio of WM and GM increased by 0.7%, and CSF is comparable.In the latest evaluation of the iseg-2019 cross-dataset challenge,we achieve the first place in the DICE of WM and GM, and the DICE of CSF is second.

Collaborative Unsupervised Domain Adaptation for Medical Image Diagnosis

Deep learning based medical image diagnosis has shown great potential in clinical medicine. However, it often suffers two major difficulties in practice: 1) only limited labeled samples are available due to expensive annotation costs over medical images; 2) labeled images may contain considerable label noises (e.g., mislabeling labels) due to diagnostic difficulties. In this paper, we seek to exploit rich labeled data from relevant domains to help the learning in the target task with unsupervised domain adaptation (UDA). Unlike most existing UDA methods which rely on clean labeled data or assume samples are equally transferable, we propose a novel Collaborative Unsupervised Domain Adaptation algorithm to conduct transferability-aware domain adaptation and conquer label noise in a cooperative way. Promising empirical results verify the superiority of the proposed method.