Reinforcement Learning Based Query Vertex Ordering Model for Subgraph Matching

Subgraph matching is a fundamental problem in various fields that use graph structured data. Subgraph matching algorithms enumerate all isomorphic embeddings of a query graph q in a data graph G. An important branch of matching algorithms exploit the backtracking search approach which recursively extends intermediate results following a matching order of query vertices. It has been shown that the matching order plays a critical role in time efficiency of these backtracking based subgraph matching algorithms. In recent years, many advanced techniques for query vertex ordering (i.e., matching order generation) have been proposed to reduce the unpromising intermediate results according to the preset heuristic rules. In this paper, for the first time we apply the Reinforcement Learning (RL) and Graph Neural Networks (GNNs) techniques to generate the high-quality matching order for subgraph matching algorithms. Instead of using the fixed heuristics to generate the matching order, our model could capture and make full use of the graph information, and thus determine the query vertex order with the adaptive learning-based rule that could significantly reduces the number of redundant enumerations. With the help of the reinforcement learning framework, our model is able to consider the long-term benefits rather than only consider the local information at current ordering step.Extensive experiments on six real-life data graphs demonstrate that our proposed matching order generation technique could reduce up to two orders of magnitude of query processing time compared to the state-of-the-art algorithms.

Advancing COVID-19 Diagnosis with Privacy-Preserving Collaboration in Artificial Intelligence

Artificial intelligence (AI) provides a promising substitution for streamlining COVID-19 diagnoses. However, concerns surrounding security and trustworthiness impede the collection of large-scale representative medical data, posing a considerable challenge for training a well-generalised model in clinical practices. To address this, we launch the Unified CT-COVID AI Diagnostic Initiative (UCADI), where the AI model can be distributedly trained and independently executed at each host institution under a federated learning framework (FL) without data sharing. Here we show that our FL model outperformed all the local models by a large yield (test sensitivity /specificity in China: 0.973/0.951, in the UK: 0.730/0.942), achieving comparable performance with a panel of professional radiologists. We further evaluated the model on the hold-out (collected from another two hospitals leaving out the FL) and heterogeneous (acquired with contrast materials) data, provided visual explanations for decisions made by the model, and analysed the trade-offs between the model performance and the communication costs in the federated training process. Our study is based on 9,573 chest computed tomography scans (CTs) from 3,336 patients collected from 23 hospitals located in China and the UK. Collectively, our work advanced the prospects of utilising federated learning for privacy-preserving AI in digital health.

Iterative Teaching by Label Synthesis

In this paper, we consider the problem of iterative machine teaching, where a teacher provides examples sequentially based on the current iterative learner. In contrast to previous methods that have to scan over the entire pool and select teaching examples from it in each iteration, we propose a label synthesis teaching framework where the teacher randomly selects input teaching examples (e.g., images) and then synthesizes suitable outputs (e.g., labels) for them. We show that this framework can avoid costly example selection while still provably achieving exponential teachability. We propose multiple novel teaching algorithms in this framework. Finally, we empirically demonstrate the value of our framework.

Pre-training Molecular Graph Representation with 3D Geometry

Molecular graph representation learning is a fundamental problem in modern drug and material discovery. Molecular graphs are typically modeled by their 2D topological structures, but it has been recently discovered that 3D geometric information plays a more vital role in predicting molecular functionalities. However, the lack of 3D information in real-world scenarios has significantly impeded the learning of geometric graph representation. To cope with this challenge, we propose the Graph Multi-View Pre-training (GraphMVP) framework where self-supervised learning (SSL) is performed by leveraging the correspondence and consistency between 2D topological structures and 3D geometric views. GraphMVP effectively learns a 2D molecular graph encoder that is enhanced by richer and more discriminative 3D geometry. We further provide theoretical insights to justify the effectiveness of GraphMVP. Finally, comprehensive experiments show that GraphMVP can consistently outperform existing graph SSL methods.

MLReal: Bridging the gap between training on synthetic data and real data applications in machine learning

Among the biggest challenges we face in utilizing neural networks trained on waveform data (i.e., seismic, electromagnetic, or ultrasound) is its application to real data. The requirement for accurate labels forces us to develop solutions using synthetic data, where labels are readily available. However, synthetic data often do not capture the reality of the field/real experiment, and we end up with poor performance of the trained neural network (NN) at the inference stage. We describe a novel approach to enhance supervised training on synthetic data with real data features (domain adaptation). Specifically, for tasks in which the absolute values of the vertical axis (time or depth) of the input data are not crucial, like classification, or can be corrected afterward, like velocity model building using a well-log, we suggest a series of linear operations on the input so the training and application data have similar distributions. This is accomplished by applying two operations on the input data to the NN model: 1) The crosscorrelation of the input data (i.e., shot gather, seismic image, etc.) with a fixed reference trace from the same dataset. 2) The convolution of the resulting data with the mean (or a random sample) of the autocorrelated data from another domain. In the training stage, the input data are from the synthetic domain and the auto-correlated data are from the real domain, and random samples from real data are drawn at every training epoch. In the inference/application stage, the input data are from the real subset domain and the mean of the autocorrelated sections are from the synthetic data subset domain. Example applications on passive seismic data for microseismic event source location determination and active seismic data for predicting low frequencies are used to demonstrate the power of this approach in improving the applicability of trained models to real data.

A Parameterised Quantum Circuit Approach to Point Set Matching

Point set registration is one of the challenging tasks in areas such as pattern recognition, computer vision and image processing. Efficient performance of this task has been a hot topic of research due to its widespread applications. We propose a parameterised quantum circuit learning approach to point set matching problem. The proposed method benefits from a kernel-based quantum generative model that: 1) is able to find all possible optimal matching solution angles, 2) is potentially able to show quantum learning supremacy, and 3) benefits from kernel-embedding techniques and integral probability metrics for the definition of a powerful loss function. Moreover, the theoretical framework has been backed up by satisfactory preliminary and proof of concept experimental results.

Pre-Training by Completing Point Clouds

There has recently been a flurry of exciting advances in deep learning models on point clouds. However, these advances have been hampered by the difficulty of creating labelled point cloud datasets: sparse point clouds often have unclear label identities for certain points, while dense point clouds are time-consuming to annotate. Inspired by mask-based pre-training in the natural language processing community, we propose a novel pre-training mechanism for point clouds. It works by masking occluded points that result from observing the point cloud at different camera views. It then optimizes a completion model that learns how to reconstruct the occluded points, given the partial point cloud. In this way, our method learns a pre-trained representation that can identify the visual constraints inherently embedded in real-world point clouds. We call our method Occlusion Completion (OcCo). We demonstrate that OcCo learns representations that improve generalization on downstream tasks over prior pre-training methods, that transfer to different datasets, that reduce training time, and improve labelled sample efficiency. %, and (e) more effective than previous pre-training methods. Our code and dataset are available at https://github.com/hansen7/OcCo

GoGNN: Graph of Graphs Neural Network for Predicting Structured Entity Interactions

Entity interaction prediction is essential in many important applications such as chemistry, biology, material science, and medical science. The problem becomes quite challenging when each entity is represented by a complex structure, namely structured entity, because two types of graphs are involved: local graphs for structured entities and a global graph to capture the interactions between structured entities. We observe that existing works on structured entity interaction prediction cannot properly exploit the unique graph of graphs model. In this paper, we propose a Graph of Graphs Neural Network, namely GoGNN, which extracts the features in both structured entity graphs and the entity interaction graph in a hierarchical way. We also propose the dual-attention mechanism that enables the model to preserve the neighbor importance in both levels of graphs. Extensive experiments on real-world datasets show that GoGNN outperforms the state-of-the-art methods on two representative structured entity interaction prediction tasks: chemical-chemical interaction prediction and drug-drug interaction prediction. Our code is available at Github.

Binarized Graph Neural Network

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.