Jian Tang

Biography

Jian Tang is an Associate professor at HEC's Department of Decision Sciences. He is also an Adjunct professor at the Department of Computer Science and Operations Research at University of Montreal and a Core Academic member at Mila - Quebec AI Institute. He is a Canada CIFAR AI Chair and the Founder of BioGeometry, an AI startup that focuses on generative AI for antibody discovery. Tang’s main research interests are deep generative models and graph machine learning, and their applications to drug discovery. He is an international leader in graph machine learning, and LINE, his node representation method, has been widely recognized and cited more than five thousand times. He has also done pioneering work on AI for drug discovery, such as developing the first open-source machine learning frameworks for drug discovery, TorchDrug and TorchProtein.

Current Students

Huiyu Cai

PhD - Université de Montréal

huiyu.cai@mila.quebec

Zewen Chi

Research Intern - Beijing Institute of Technology

Andreea-Ioana Deac

PhD - Université de Montréal

Research Intern - HEC Montréal

Michael Galkin

Collaborating researcher

Farzaneh Heidari

PhD - Université de Montréal

Principal supervisor :

Guillaume Rabusseau

Stephen Lu

Research Intern - McGill University

stephen.lu@mila.quebec

Jerry Lu

PhD - Université de Montréal

Meng Qu

PhD - Université de Montréal

Chence Shi

PhD - Université de Montréal

Walter Virany

Collaborating researcher

Chuanru Wang

Master's Research - Université de Montréal

Sophie Xhonneux

PhD - Université de Montréal

Principal supervisor :

Gauthier Gidel

lpxhonneux@gmail.com

Minghao Xu

Collaborating researcher

Xinyu Yuan

PhD - Université de Montréal

Zhihao Zhan

PhD - Université de Montréal

Zuobai Zhang

PhD - Université de Montréal

zhaocheng.zhu@umontreal.ca

Jianan Zhao

PhD - Université de Montréal

PhD - Université de Montréal

Publications

High-Order Pooling for Graph Neural Networks with Tensor Decomposition

Chenqing Hua

Guillaume Rabusseau

Metro: Memory-Enhanced Transformer for Retrosynthetic Planning via Reaction Tree

Songtao Liu

Zhitao Ying

Rex Ying

Zuobai Zhang

Peilin Zhao

Lu Lin

Dinghao Wu

Retrosynthetic planning plays a critical role in drug discovery and organic chemistry. Starting from a target molecule as the root node, it … (see more)aims to find a complete reaction tree subject to the constraint that all leaf nodes belong to a set of starting materials. The multi-step reactions are crucial because they determine the flow chart in the production of the Organic Chemical Industry. However, existing datasets lack curation of tree-structured multi-step reactions, and fail to provide such reaction trees, limiting models’ understanding of organic molecule transformations. In this work, we first develop a benchmark curated for the retrosynthetic planning task, which consists of 124,869 reaction trees retrieved from the public USPTO-full dataset. On top of that, we propose Metro: Memory-Enhanced Transformer for RetrOsynthetic planning. Specifically, the dependency among molecules in the reaction tree is captured as context information for multi-step retrosynthesis predictions through transformers with a memory module. Extensive experiments show that Metro dramatically outperforms existing single-step retrosynthesis models by at least 10.7% in top-1 accuracy. The experiments demonstrate the superiority of exploiting context information in the retrosynthetic planning task. Moreover, the proposed model can be directly used for synthetic accessibility analysis, as it is trained on reaction trees with the shortest depths. Our work is the first step towards a brand new formulation for retrosynthetic planning in the aspects of data construction, model design, and evaluation. Code is available at https://github.com/SongtaoLiu0823/metro.

2022-01-01

arXiv.org (preprint)

Implications of Topological Imbalance for Representation Learning on Biomedical Knowledge Graphs

Stephen Bonner

Ufuk Kirik

Ola Engkvist

I. Barrett

Adoption of recently developed methods from machine learning has given rise to creation of drug-discovery knowledge graphs (KGs) that utiliz… (see more)e the interconnected nature of the domain. Graph-based modelling of the data, combined with KG embedding (KGE) methods, are promising as they provide a more intuitive representation and are suitable for inference tasks such as predicting missing links. One common application is to produce ranked lists of genes for a given disease, where the rank is based on the perceived likelihood of association between the gene and the disease. It is thus critical that these predictions are not only pertinent but also biologically meaningful. However, KGs can be biased either directly due to the underlying data sources that are integrated or due to modelling choices in the construction of the graph, one consequence of which is that certain entities can get topologically overrepresented. We demonstrate the effect of these inherent structural imbalances, resulting in densely connected entities being highly ranked no matter the context. We provide support for this observation across different datasets, models as well as predictive tasks. Further, we present various graph perturbation experiments which yield more support to the observation that KGE models can be more influenced by the frequency of entities rather than any biological information encoded within the relations. Our results highlight the importance of data modelling choices, and emphasizes the need for practitioners to be mindful of these issues when interpreting model outputs and during KG composition.

2021-12-13

ArXiv (preprint)

Full-Scale Information Diffusion Prediction With Reinforced Recurrent Networks

Cheng Yang

Hao Wang

Chuan Shi

Maosong Sun

Ganqu Cui

Zhiyuan Liu

Information diffusion prediction is an important task, which studies how information items spread among users. With the success of deep lear… (see more)ning techniques, recurrent neural networks (RNNs) have shown their powerful capability in modeling information diffusion as sequential data. However, previous works focused on either microscopic diffusion prediction, which aims at guessing who will be the next influenced user at what time, or macroscopic diffusion prediction, which estimates the total numbers of influenced users during the diffusion process. To the best of our knowledge, few attempts have been made to suggest a unified model for both microscopic and macroscopic scales. In this article, we propose a novel full-scale diffusion prediction model based on reinforcement learning (RL). RL incorporates the macroscopic diffusion size information into the RNN-based microscopic diffusion model by addressing the nondifferentiable problem. We also employ an effective structural context extraction strategy to utilize the underlying social graph information. Experimental results show that our proposed model outperforms state-of-the-art baseline models on both microscopic and macroscopic diffusion predictions on three real-world datasets.

2021-09-01

IEEE Transactions on Neural Networks and Learning Systems (published)

Full-Scale Information Diffusion Prediction With Reinforced Recurrent Networks

Cheng Yang

Hao Wang

Chuan Shi

Maosong Sun

Ganqu Cui

Zhiyuan Liu

2021-09-01

IEEE Transactions on Neural Networks and Learning Systems (published)

Predicting Infectiousness for Proactive Contact Tracing

Prateek Gupta

Nasim Rahaman

Martin Weiss

Tristan Deleu

Eilif Benjamin Muller

Meng Qu

Victor Schmidt

Pierre-Luc St-Charles

Hannah Alsdurf

Olexa Bilaniuk

David Buckeridge

gaetan caron

pierre luc carrier

Joumana Ghosn

satya ortiz gagne

Chris Pal

Bernhard Schölkopf … (see 3 more)

abhinav sharma

andrew williams

The COVID-19 pandemic has spread rapidly worldwide, overwhelming manual contact tracing in many countries and resulting in widespread lockdo… (see more)wns for emergency containment. Large-scale digital contact tracing (DCT) has emerged as a potential solution to resume economic and social activity while minimizing spread of the virus. Various DCT methods have been proposed, each making trade-offs between privacy, mobility restrictions, and public health. The most common approach, binary contact tracing (BCT), models infection as a binary event, informed only by an individual's test results, with corresponding binary recommendations that either all or none of the individual's contacts quarantine. BCT ignores the inherent uncertainty in contacts and the infection process, which could be used to tailor messaging to high-risk individuals, and prompt proactive testing or earlier warnings. It also does not make use of observations such as symptoms or pre-existing medical conditions, which could be used to make more accurate infectiousness predictions. In this paper, we use a recently-proposed COVID-19 epidemiological simulator to develop and test methods that can be deployed to a smartphone to locally and proactively predict an individual's infectiousness (risk of infecting others) based on their contact history and other information, while respecting strong privacy constraints. Predictions are used to provide personalized recommendations to the individual via an app, as well as to send anonymized messages to the individual's contacts, who use this information to better predict their own infectiousness, an approach we call proactive contact tracing (PCT). We find a deep-learning based PCT method which improves over BCT for equivalent average mobility, suggesting PCT could help in safe re-opening and second-wave prevention.

2021-01-12

ICLR.cc/2021/Conference (spotlight)

COVI-AgentSim: an Agent-based Model for Evaluating Methods of Digital Contact Tracing

Prateek Gupta

Martin Weiss

Nasim Rahaman

Hannah Alsdurf

abhinav sharma

Nanor Minoyan

Soren Harnois-Leblanc

Victor Schmidt

Pierre-Luc St-Charles

Tristan Deleu

andrew williams

Akshay Patel

Meng Qu

Olexa Bilaniuk

gaetan caron

pierre luc carrier

satya ortiz gagne

Marc-Andre Rousseau

David Buckeridge … (see 9 more)

Joumana Ghosn

Yang Zhang

Bernhard Schölkopf

Chris Pal

Joanna Merckx

Eilif Benjamin Muller

2020-10-02

OpenReview.net/Anonymous_Preprint (unknown)

COVI White Paper

Hannah Alsdurf

Tristan Deleu

Prateek Gupta

Daphne Ippolito

Richard Janda

Max Jarvie

Tyler J. Kolody

Sekoul Krastev

Robert Obryk

Dan Pilat

Valerie Pisano

Benjamin Prud'homme

Meng Qu

Nasim Rahaman

Jean-franois Rousseau

abhinav sharma

Brooke Struck … (see 3 more)

Martin Weiss

Yun William Yu

2020-05-18

ArXiv (preprint)

COVI White Paper-Version 1.1

Hannah Alsdurf

Tristan Deleu

Prateek Gupta

Daphne Ippolito

Richard Janda

Max Jarvie

Tyler J. Kolody

Sekoul Krastev

Robert Obryk

Dan Pilat

Valerie Pisano

Benjamin Prud'homme

Meng Qu

Nasim Rahaman

Jean-franois Rousseau

abhinav sharma

Brooke Struck … (see 3 more)

Martin Weiss

Yun William Yu

The SARS-CoV-2 (Covid-19) pandemic has resulted in significant strain on health care and public health institutions around the world. Contac… (see more)t tracing is an essential tool for public health officials and local communities to change the course of the Covid-19 pandemic. Standard manual contact tracing of people infected with Covid-19, while the current gold standard, 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 applications has the potential to shift the paradigm of Covid-19 community spread. Although some countries have deployed centralized tracking systems through either GPS or Bluetooth, more privacy-protecting decentralized systems offer much of the same benefit without concentrating data in the hands of a state authority or in for-profit corporations. Additionally, machine learning methods can be used to circumvent some of the limitations of standard digital tracing by incorporating many clues (including medical conditions, self-reported symptoms, and numerous encounters with people at different risk levels, for different durations and distances) and their uncertainty into a more graded and precise estimation of infection and contagion risk. The estimated risk can be used to provide early risk awareness, personalized recommendations and relevant information to the user and connect them to health services. Finally, the non-identifying data about these risks can inform detailed epidemiological models trained jointly with the machine learning predictor, and these models can provide statistical evidence for the interaction and importance of different factors involved in the transmission of the disease. They can also be used to monitor, evaluate and optimize different health policy and confinement/deconfinement 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. Addendum 2020-07-14: The government of Canada has declined to endorse COVI and will be promoting a different app for decentralized contact tracing. In the interest of preventing fragmentation of the app landscape, COVI will therefore not be deployed to end users. We are currently still in the process of finalizing the project, and plan to release our code and models for academic consumption and to make them accessible to other States should they wish to deploy an app based on or inspired by said code and models. University of Ottawa, Mila, Université de Montréal, The Alan Turing Institute, University of Oxford, University of Pennsylvania, McGill University, Borden Ladner Gervais LLP, The Decision Lab, HEC Montréal, Max Planck Institute, Libéo, University of Toronto. Corresponding author general: richard.janda@mcgill.ca Corresponding author for public health: abhinav.sharma@mcgill.ca Corresponding author for privacy: ywyu@math.toronto.edu Corresponding author for machine learning: yoshua.bengio@mila.quebec Corresponding author for user perspective: brooke@thedecisionlab.com Corresponding author for technical implementation: jean-francois.rousseau@libeo.com 1 ar X iv :2 00 5. 08 50 2v 2 [ cs .C R ] 2 7 Ju l 2 02 0

2020-01-01

(published)

www.semanticscholar.org

Contextualized Non-local Neural Networks for Sequence Learning

Pengfei Liu

Shuaichen Chang

Xuanjing Huang

Jackie Cheung

Recently, a large number of neural mechanisms and models have been proposed for sequence learning, of which selfattention, as exemplified by… (see more) the Transformer model, and graph neural networks (GNNs) have attracted much attention. In this paper, we propose an approach that combines and draws on the complementary strengths of these two methods. Specifically, we propose contextualized non-local neural networks (CN3), which can both dynamically construct a task-specific structure of a sentence and leverage rich local dependencies within a particular neighbourhood.Experimental results on ten NLP tasks in text classification, semantic matching, and sequence labelling show that our proposed model outperforms competitive baselines and discovers task-specific dependency structures, thus providing better interpretability to users.

2019-07-17

Proceedings of the AAAI Conference on Artificial Intelligence (published)

Session-Based Social Recommendation via Dynamic Graph Attention Networks

Weiping Song

Zhiping Xiao

Yifan Wang

Laurent Charlin

Ming Zhang

Online communities such as Facebook and Twitter are enormously popular and have become an essential part of the daily life of many of their … (see more)users. Through these platforms, users can discover and create information that others will then consume. In that context, recommending relevant information to users becomes critical for viability. However, recommendation in online communities is a challenging problem: 1) users' interests are dynamic, and 2) users are influenced by their friends. Moreover, the influencers may be context-dependent. That is, different friends may be relied upon for different topics. Modeling both signals is therefore essential for recommendations. We propose a recommender system for online communities based on a dynamic-graph-attention neural network. We model dynamic user behaviors with a recurrent neural network, and context-dependent social influence with a graph-attention neural network, which dynamically infers the influencers based on users' current interests. The whole model can be efficiently fit on large-scale data. Experimental results on several real-world data sets demonstrate the effectiveness of our proposed approach over several competitive baselines including state-of-the-art models.

2019-01-30

Proceedings of the Twelfth ACM International Conference on Web Search and Data Mining (published)