GRADE: Graph Dynamic Embedding

Representation learning of static and more recently dynamically evolving graphs has gained noticeable attention. Existing approaches for modelling graph dynamics focus extensively on the evolution of individual nodes independently of the evolution of mesoscale community structures. As a result, current methods do not provide useful tools to study and cannot explicitly capture temporal community dynamics. To address this challenge, we propose GRADE - a probabilistic model that learns to generate evolving node and community representations by imposing a random walk prior over their trajectories. Our model also learns node community membership which is updated between time steps via a transition matrix. At each time step link generation is performed by first assigning node membership from a distribution over the communities, and then sampling a neighbor from a distribution over the nodes for the assigned community. We parametrize the node and community distributions with neural networks and learn their parameters via variational inference. Experiments demonstrate GRADE meets or outperforms baselines in dynamic link prediction, shows favourable performance on dynamic community detection, and identifies coherent and interpretable evolving communities.

Few-shot Relation Extraction via Bayesian Meta-learning on Relation Graphs

This paper studies few-shot relation extraction, which aims at predicting the relation for a pair of entities in a sentence by training with a few labeled examples in each relation. To more effectively generalize to new relations, in this paper we study the relationships between different relations and propose to leverage a global relation graph. We propose a novel Bayesian meta-learning approach to effectively learn the posterior distribution of the prototype vectors of relations, where the initial prior of the prototype vectors is parameterized with a graph neural network on the global relation graph. Moreover, to effectively optimize the posterior distribution of the prototype vectors, we propose to use the stochastic gradient Langevin dynamics, which is related to the MAML algorithm but is able to handle the uncertainty of the prototype vectors. The whole framework can be effectively and efficiently optimized in an end-to-end fashion. Experiments on two benchmark datasets prove the effectiveness of our proposed approach against competitive baselines in both the few-shot and zero-shot settings.

An Advert Creation System for 3D Product Placements

Over the past decade, the evolution of video-sharing platforms has attracted a significant amount of investments on contextual advertising. The common contextual advertising platforms utilize the information provided by users to integrate 2D visual ads into videos. The existing platforms face many technical challenges such as ad integration with respect to occluding objects and 3D ad placement. This paper presents a Video Advertisement Placement & Integration (Adverts) framework, which is capable of perceiving the 3D geometry of the scene and camera motion to blend 3D virtual objects in videos and create the illusion of reality. The proposed framework contains several modules such as monocular depth estimation, object segmentation, background-foreground separation, alpha matting and camera tracking. Our experiments conducted using Adverts framework indicates the significant potential of this system in contextual ad integration, and pushing the limits of advertising industry using mixed reality technologies.

Graph Policy Network for Transferable Active Learning on Graphs

Graph neural networks (GNNs) have been attracting increasing popularity due to their simplicity and effectiveness in a variety of fields. However, a large number of labeled data is generally required to train these networks, which could be very expensive to obtain in some domains. In this paper, we study active learning for GNNs, i.e., how to efficiently label the nodes on a graph to reduce the annotation cost of training GNNs. We formulate the problem as a sequential decision process on graphs and train a GNN-based policy network with reinforcement learning to learn the optimal query strategy. By jointly optimizing over several source graphs with full labels, we learn a transferable active learning policy which can directly generalize to unlabeled target graphs under a zero-shot transfer setting. Experimental results on multiple graphs from different domains prove the effectiveness of our proposed approach in both settings of transferring between graphs in the same domain and across different domains.

Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning

Over the last decade, there has been significant progress in the field of machine learning for de novo drug design, particularly in deep generative models. However, current generative approaches exhibit a significant challenge as they do not ensure that the proposed molecular structures can be feasibly synthesized nor do they provide the synthesis routes of the proposed small molecules, thereby seriously limiting their practical applicability. In this work, we propose a novel forward synthesis framework powered by reinforcement learning (RL) for de novo drug design, Policy Gradient for Forward Synthesis (PGFS), that addresses this challenge by embedding the concept of synthetic accessibility directly into the de novo drug design system. In this setup, the agent learns to navigate through the immense synthetically accessible chemical space by subjecting commercially available small molecule building blocks to valid chemical reactions at every time step of the iterative virtual multi-step synthesis process. The proposed environment for drug discovery provides a highly challenging test-bed for RL algorithms owing to the large state space and high-dimensional continuous action space with hierarchical actions. PGFS achieves state-of-the-art performance in generating structures with high QED and penalized clogP. Moreover, we validate PGFS in an in-silico proof-of-concept associated with three HIV targets. Finally, we describe how the end-to-end training conceptualized in this study represents an important paradigm in radically expanding the synthesizable chemical space and automating the drug discovery process.

COVI White Paper

The SARS-CoV-2 (Covid-19) pandemic has caused significant strain on public health institutions around the world. Contact tracing is an essential tool to change the course of the Covid-19 pandemic. Manual contact tracing of Covid-19 cases has significant challenges that limit the ability of public health authorities to minimize community infections. Personalized peer-to-peer contact tracing through the use of mobile apps has the potential to shift the paradigm. Some countries have deployed centralized tracking systems, but more privacy-protecting decentralized systems offer much of the same benefit without concentrating data in the hands of a state authority or for-profit corporations. Machine learning methods can circumvent some of the limitations of standard digital tracing by incorporating many clues and their uncertainty into a more graded and precise estimation of infection risk. The estimated risk can provide early risk awareness, personalized recommendations and relevant information to the user. Finally, non-identifying risk data can inform epidemiological models trained jointly with the machine learning predictor. These models can provide statistical evidence for the importance of factors involved in disease transmission. They can also be used to monitor, evaluate and optimize health policy and (de)confinement scenarios according to medical and economic productivity indicators. However, such a strategy based on mobile apps and machine learning should proactively mitigate potential ethical and privacy risks, which could have substantial impacts on society (not only impacts on health but also impacts such as stigmatization and abuse of personal data). Here, we present an overview of the rationale, design, ethical considerations and privacy strategy of `COVI,' a Covid-19 public peer-to-peer contact tracing and risk awareness mobile application developed in Canada.

Domain Conditioned Adaptation Network

Tremendous research efforts have been made to thrive deep domain adaptation (DA) by seeking domain-invariant features. Most existing deep DA models only focus on aligning feature representations of task-specific layers across domains while integrating a totally shared convolutional architecture for source and target. However, we argue that such strongly-shared convolutional layers might be harmful for domain-specific feature learning when source and target data distribution differs to a large extent. In this paper, we relax a shared-convnets assumption made by previous DA methods and propose a Domain Conditioned Adaptation Network (DCAN), which aims to excite distinct convolutional channels with a domain conditioned channel attention mechanism. As a result, the critical low-level domain-dependent knowledge could be explored appropriately. As far as we know, this is the first work to explore the domain-wise convolutional channel activation for deep DA networks. Moreover, to effectively align high-level feature distributions across two domains, we further deploy domain conditioned feature correction blocks after task-specific layers, which will explicitly correct the domain discrepancy. Extensive experiments on three cross-domain benchmarks demonstrate the proposed approach outperforms existing methods by a large margin, especially on very tough cross-domain learning tasks.

Investigating Class-level Difficulty Factors in Multi-label Classification Problems

This work investigates the use of class-level difficulty factors in multi-label classification problems for the first time. Four class-level difficulty factors are proposed: frequency, visual variation, semantic abstraction, and class co-occurrence. Once computed for a given multi-label classification dataset, these difficulty factors are shown to have several potential applications including the prediction of class-level performance across datasets and the improvement of predictive performance through difficulty weighted optimisation. Significant improvements to mAP and AUC performance are observed for two challenging multi-label datasets (WWW Crowd and Visual Genome) with the inclusion of difficulty weighted optimisation. The proposed technique does not require any additional computational complexity during training or inference and can be extended over time with inclusion of other class-level difficulty factors.

A Graph to Graphs Framework for Retrosynthesis Prediction

A fundamental problem in computational chemistry is to find a set of reactants to synthesize a target molecule, a.k.a. retrosynthesis prediction. Existing state-of-the-art methods rely on matching the target molecule with a large set of reaction templates, which are very computationally expensive and also suffer from the problem of coverage. In this paper, we propose a novel template-free approach called G2Gs by transforming a target molecular graph into a set of reactant molecular graphs. G2Gs first splits the target molecular graph into a set of synthons by identifying the reaction centers, and then translates the synthons to the final reactant graphs via a variational graph translation framework. Experimental results show that G2Gs significantly outperforms existing template-free approaches by up to 63% in terms of the top-1 accuracy and achieves a performance close to that of state-of-the-art template based approaches, but does not require domain knowledge and is much more scalable.