Guy Wolf

Biography

Guy Wolf is an associate professor in the Department of Mathematics and Statistics at Université de Montréal.

His research interests lie at the intersection of machine learning, data science and applied mathematics. He is particularly interested in data mining methods that use manifold learning and deep geometric learning, as well as applications for the exploratory analysis of biomedical data.

Wolf’s research focuses on exploratory data analysis and its applications in bioinformatics. His approaches are multidisciplinary and bring together machine learning, signal processing and applied math tools. His recent work has used a combination of diffusion geometries and deep learning to find emergent patterns, dynamics, and structure in big high dimensional- data (e.g., in single-cell genomics and proteomics).

Current Students

Sabeur Aridhi

Independent visiting researcher - University of Lorraine

Ria Arora

Master's Research - Université de Montréal

Co-supervisor :

Liam Paull

Nader Asadi

Collaborating Alumni

Principal supervisor :

PhD - Université de Montréal

Semih Cantürk

PhD - Université de Montréal

semihcanturk00@gmail.com

Collaborating Alumni

Collaborating researcher - Western Washington University (faculty; assistant prof))

Co-supervisor :

PhD - Université de Montréal

Will Hua

Master's Research - McGill University

Principal supervisor :

Guillaume Huguet

PhD - Université de Montréal

Paul Janson

PhD - Concordia University

Principal supervisor :

Charles-Etienne Joseph

Master's Research - Université de Montréal

Principal supervisor :

Jake Kovalic

Collaborating researcher - Yale

Vincent Létourneau

Postdoctorate - Université de Montréal

Myriam Lizotte

PhD - Université de Montréal

Philippe Martin

PhD - Université de Montréal

Co-supervisor :

Paul François

Paria Mehrbod

Master's Research - Concordia University

Principal supervisor :

Lydia Mezrag

PhD - Université de Montréal

Sacha Morin

PhD - Université de Montréal

Co-supervisor :

Liam Paull

Hasti Nafisi

Master's Research - Université de Montréal

Co-supervisor :

Yashar Hezaveh

Geraldin Nanfack

Postdoctorate - Concordia University

Principal supervisor :

Amine Natik

PhD - Université de Montréal

Principal supervisor :

Guillaume Lajoie

Shuang Ni

PhD - Université de Montréal

Albert Orozco Camacho

PhD - Concordia University

Principal supervisor :

Independent visiting researcher

Master's Research - Université de Montréal

Donald Shenaj

Collaborating researcher - Concordia University

Principal supervisor :

Collaborating researcher - Université de Montréal

Co-supervisor :

Collaborating researcher - Yale

Frederik Wenkel

PhD - Université de Montréal

Research Intern - Western Washington University

Principal supervisor :

Postdoctorate - Université de Montréal

stephanie.zandee@mcgill.ca

Stephanie Zandee

Collaborating researcher - McGill University (assistant professor)

Publications

Geometry-Aware Generative Autoencoders for Warped Riemannian Metric Learning and Generative Modeling on Data Manifolds

Xingzhi Sun

Danqi Liao

Kincaid MacDonald

Yanlei Zhang

Chen Liu

Guillaume Huguet

Ian Adelstein

Tim G. J. Rudner

Smita Krishnaswamy

2024-10-16

ArXiv (preprint)

Learning Stochastic Rainbow Networks

Vivian White

Muawiz Sajjad Chaudhary

Guillaume Lajoie

Kameron Decker Harris

Random feature models are a popular approach for studying network learning that can capture important behaviors while remaining simpler than… (see more) traditional training. Guth et al. [2024] introduced “rainbow” networks which model the distribution of trained weights as correlated random features conditioned on previous layer activity. Sampling new weights from distributions fit to learned networks led to similar performance in entirely untrained networks, and the observed weight covariance were found to be low rank. This provided evidence that random feature models could be extended to some networks away from initialization, but White et al. [2024] failed to replicate their results in the deeper ResNet18 architecture. Here we ask whether the rainbow formulation can succeed in deeper networks by directly training a stochastic ensemble of random features, which we call stochastic rainbow networks. At every gradient descent iteration, new weights are sampled for all intermediate layers and features aligned layer-wise. We find: (1) this approach scales to deeper models, which outperform shallow networks at large widths; (2) ensembling multiple samples from the stochastic model is better than retraining the classifier head; and (3) low-rank parameterization of the learnable weight covariances can approach the accuracy of full-rank networks. This offers more evidence for rainbow and other structured random feature networks as reduced models of deep learning.

2024-10-10

NeurIPS.cc/2024/Workshop/SciForDL (poster)

EnzymeFlow: Generating Reaction-specific Enzyme Catalytic Pockets through Flow Matching and Co-Evolutionary Dynamics

Chenqing Hua

Yong Liu

Dinghuai Zhang

Odin Zhang

Sitao Luan

Kevin K. Yang

Shuangjia Zheng

2024-10-01

ArXiv (preprint)

Reactzyme: A Benchmark for Enzyme-Reaction Prediction

Chenqing Hua

Bozitao Zhong

Sitao Luan

Liang Hong

Shuangjia Zheng

2024-09-26

NeurIPS.cc/2024/Datasets_and_Benchmarks_Track (poster)

Are Heterophily-Specific GNNs and Homophily Metrics Really Effective? Evaluation Pitfalls and New Benchmarks

Sitao Luan

Qincheng Lu

Chenqing Hua

Xinyu Wang

Jiaqi Zhu

Xiao-Wen Chang

Jian Tang

Over the past decade, Graph Neural Networks (GNNs) have achieved great success on machine learning tasks with relational data. However, rece… (see more)nt studies have found that heterophily can cause significant performance degradation of GNNs, especially on node-level tasks. Numerous heterophilic benchmark datasets have been put forward to validate the efficacy of heterophily-specific GNNs and various homophily metrics have been designed to help people recognize these malignant datasets. Nevertheless, there still exist multiple pitfalls that severely hinder the proper evaluation of new models and metrics. In this paper, we point out three most serious pitfalls: 1) a lack of hyperparameter tuning; 2) insufficient model evaluation on the real challenging heterophilic datasets; 3) missing quantitative evaluation benchmark for homophily metrics on synthetic graphs. To overcome these challenges, we first train and fine-tune baseline models on

2024-09-09

ArXiv (preprint)

The Heterophilic Graph Learning Handbook: Benchmarks, Models, Theoretical Analysis, Applications and Challenges

Sitao Luan

Chenqing Hua

Qincheng Lu

Liheng Ma

Lirong Wu

Xinyu Wang

Minkai Xu

Xiao-Wen Chang

Rex Ying

Stan Z. Li

Jian Tang

Stefanie Jegelka

Homophily principle, \ie{} nodes with the same labels or similar attributes are more likely to be connected, has been commonly believed to b… (see more)e the main reason for the superiority of Graph Neural Networks (GNNs) over traditional Neural Networks (NNs) on graph-structured data, especially on node-level tasks. However, recent work has identified a non-trivial set of datasets where GNN's performance compared to the NN's is not satisfactory. Heterophily, i.e. low homophily, has been considered the main cause of this empirical observation. People have begun to revisit and re-evaluate most existing graph models, including graph transformer and its variants, in the heterophily scenario across various kinds of graphs, e.g. heterogeneous graphs, temporal graphs and hypergraphs. Moreover, numerous graph-related applications are found to be closely related to the heterophily problem. In the past few years, considerable effort has been devoted to studying and addressing the heterophily issue. In this survey, we provide a comprehensive review of the latest progress on heterophilic graph learning, including an extensive summary of benchmark datasets and evaluation of homophily metrics on synthetic graphs, meticulous classification of the most updated supervised and unsupervised learning methods, thorough digestion of the theoretical analysis on homophily/heterophily, and broad exploration of the heterophily-related applications. Notably, through detailed experiments, we are the first to categorize benchmark heterophilic datasets into three sub-categories: malignant, benign and ambiguous heterophily. Malignant and ambiguous datasets are identified as the real challenging datasets to test the effectiveness of new models on the heterophily challenge. Finally, we propose several challenges and future directions for heterophilic graph representation learning.

2024-07-12

ArXiv (preprint)

Graph Positional and Structural Encoder

Renming Liu

Semih Cantürk

Olivier Lapointe-Gagné

Vincent Létourneau

Dominique Beaini

Ladislav Rampášek

Positional and structural encodings (PSE) enable better identifiability of nodes within a graph, as in general graphs lack a canonical node … (see more)ordering. This renders PSEs essential tools for empowering modern GNNs, and in particular graph Transformers. However, designing PSEs that work optimally for a variety of graph prediction tasks is a challenging and unsolved problem. Here, we present the graph positional and structural encoder (GPSE), a first-ever attempt to train a graph encoder that captures rich PSE representations for augmenting any GNN. GPSE can effectively learn a common latent representation for multiple PSEs, and is highly transferable. The encoder trained on a particular graph dataset can be used effectively on datasets drawn from significantly different distributions and even modalities. We show that across a wide range of benchmarks, GPSE-enhanced models can significantly improve the performance in certain tasks, while performing on par with those that employ explicitly computed PSEs in other cases. Our results pave the way for the development of large pre-trained models for extracting graph positional and structural information and highlight their potential as a viable alternative to explicitly computed PSEs as well as to existing self-supervised pre-training approaches.

2024-07-08

Proceedings of the 41st International Conference on Machine Learning (published)

Harmony in Diversity: Merging Neural Networks with Canonical Correlation Analysis

Stefan Horoi

Albert Manuel Orozco Camacho

2024-07-08

Proceedings of the 41st International Conference on Machine Learning (published)

Geometry-Aware Generative Autoencoders for Metric Learning and Generative Modeling on Data Manifolds

Xingzhi Sun

Danqi Liao

Kincaid MacDonald

Yanlei Zhang

Guillaume Huguet

Ian Adelstein

Tim G. J. Rudner

Smita Krishnaswamy

Non-linear dimensionality reduction methods have proven successful at learning low-dimensional representations of high-dimensional point clo… (see more)uds on or near data manifolds. However, existing methods are not easily extensible—that is, for large datasets, it is prohibitively expensive to add new points to these embeddings. As a result, it is very difficult to use existing embeddings generatively, to sample new points on and along these manifolds. In this paper, we propose GAGA (geometry-aware generative autoencoders) a framework which merges the power of generative deep learning with non-linear manifold learning by: 1) learning generalizable geometry-aware neural network embeddings based on non-linear dimensionality reduction methods like PHATE and diffusion maps, 2) deriving a non-euclidean pullback metric on the embedded space to generate points faithfully along manifold geodesics, and 3) learning a flow on the manifold that allows us to transport populations. We provide illustration on easily-interpretable synthetic datasets and showcase results on simulated and real single cell datasets. In particular, we show that the geodesic-based generation can be especially important for scientific datasets where the manifold represents a state space and geodesics can represent dynamics of entities over this space.

2024-06-17

ICML.cc/2024/Workshop/GRaM (published)

Simulating federated learning for steatosis detection using ultrasound images

Yue Qi

Pedro Vianna

Alexandre Cadrin-Chênevert

Katleen Blanchet

Emmanuel Montagnon

Louis-Antoine Mullie

Guy Cloutier

Michael Chassé

An Tang

2024-06-10

Scientific Reports (published)

Noisy Data Visualization using Functional Data Analysis

Haozhe Chen

Andres Felipe Duque Correa

Kevin R. Moon

Data visualization via dimensionality reduction is an important tool in exploratory data analysis. However, when the data are noisy, many ex… (see more)isting methods fail to capture the underlying structure of the data. The method called Empirical Intrinsic Geometry (EIG) was previously proposed for performing dimensionality reduction on high dimensional dynamical processes while theoretically eliminating all noise. However, implementing EIG in practice requires the construction of high-dimensional histograms, which suffer from the curse of dimensionality. Here we propose a new data visualization method called Functional Information Geometry (FIG) for dynamical processes that adapts the EIG framework while using approaches from functional data analysis to mitigate the curse of dimensionality. We experimentally demonstrate that the resulting method outperforms a variant of EIG designed for visualization in terms of capturing the true structure, hyperparameter robustness, and computational speed. We then use our method to visualize EEG brain measurements of sleep activity.

2024-06-05

ArXiv (preprint)

Towards a General GNN Framework for Combinatorial Optimization

Frederik Wenkel

Semih Cantürk

Michael Perlmutter

2024-05-31

ArXiv (preprint)