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Victor Schmidt

schmidtv@mila.quebec
PhD - Université de Montréal
Supervisor
Yoshua Bengio
Website
Github
Google Scholar

Publications

A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems
Alexandre AGM Duval
Simon V. Mathis
Chaitanya K. Joshi
Victor Schmidt
Santiago Miret
Fragkiskos D. Malliaros
Taco Cohen
Pietro Lio’
Yoshua Bengio
Michael M. Bronstein
2023-12-12
ArXiv (preprint)
doi.org
arxiv.org
Crystal-GFN: sampling materials with desirable properties and constraints
Mistal
Alex Hernandez-Garcia
Alexandra Volokhova
Alexandre AGM Duval
Yoshua Bengio
Divya Sharma
pierre luc carrier
Michał Koziarski
Victor Schmidt
2023-10-27
NeurIPS.cc/2023/Workshop/AI4Mat (spotlight)
openreview.net
openreview.net
On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictions
Alvaro Carbonero
Alexandre AGM Duval
Victor Schmidt
Santiago Miret
Alex Hernandez-Garcia
Yoshua Bengio
David Rolnick
The use of machine learning for material property prediction and discovery has traditionally centered on graph neural networks that incorpor… (see more)ate the geometric configuration of all atoms. However, in practice not all this information may be readily available, e.g.~when evaluating the potentially unknown binding of adsorbates to catalyst. In this paper, we investigate whether it is possible to predict a system's relaxed energy in the OC20 dataset while ignoring the relative position of the adsorbate with respect to the electro-catalyst. We consider SchNet, DimeNet++ and FAENet as base architectures and measure the impact of four modifications on model performance: removing edges in the input graph, pooling independent representations, not sharing the backbone weights and using an attention mechanism to propagate non-geometric relative information. We find that while removing binding site information impairs accuracy as expected, modified models are able to predict relaxed energies with remarkably decent MAE. Our work suggests future research directions in accelerated materials discovery where information on reactant configurations can be reduced or altogether omitted.
2023-10-27
NeurIPS.cc/2023/Workshop/AI4Mat (poster)
doi.org
openreview.net
Crystal-GFN: sampling crystals with desirable properties and constraints
Alex Hernandez-Garcia
Alexandre AGM Duval
Alexandra Volokhova
Yoshua Bengio
Divya Sharma
pierre luc carrier
Michał Koziarski
Victor Schmidt
Accelerating material discovery holds the potential to greatly help mitigate the climate crisis. Discovering new solid-state materials such … (see more)as electrocatalysts, super-ionic conductors or photovoltaic materials can have a crucial impact, for instance, in improving the efficiency of renewable energy production and storage. In this paper, we introduce Crystal-GFN, a generative model of crystal structures that sequentially samples structural properties of crystalline materials, namely the space group, composition and lattice parameters. This domain-inspired approach enables the flexible incorporation of physical and structural hard constraints, as well as the use of any available predictive model of a desired physicochemical property as an objective function. To design stable materials, one must target the candidates with the lowest formation energy. Here, we use as objective the formation energy per atom of a crystal structure predicted by a new proxy machine learning model trained on MatBench. The results demonstrate that Crystal-GFN is able to sample highly diverse crystals with low (median -3.1 eV/atom) predicted formation energy.
2023-10-07
ArXiv (preprint)
doi.org
arxiv.org
FAENet: Frame Averaging Equivariant GNN for Materials Modeling
Alexandre AGM Duval
Victor Schmidt
Alex Hernandez-Garcia
Santiago Miret
Fragkiskos D. Malliaros
Yoshua Bengio
David Rolnick
Applications of machine learning techniques for materials modeling typically involve functions known to be equivariant or invariant to speci… (see more)fic symmetries. While graph neural networks (GNNs) have proven successful in such tasks, they enforce symmetries via the model architecture, which often reduces their expressivity, scalability and comprehensibility. In this paper, we introduce (1) a flexible framework relying on stochastic frame-averaging (SFA) to make any model E(3)-equivariant or invariant through data transformations. (2) FAENet: a simple, fast and expressive GNN, optimized for SFA, that processes geometric information without any symmetrypreserving design constraints. We prove the validity of our method theoretically and empirically demonstrate its superior accuracy and computational scalability in materials modeling on the OC20 dataset (S2EF, IS2RE) as well as common molecular modeling tasks (QM9, QM7-X). A package implementation is available at https://faenet.readthedocs.io.
2023-07-03
Proceedings of the 40th International Conference on Machine Learning (published)
doi.org
openreview.net
Proactive Contact Tracing
Prateek Gupta
Tegan Maharaj
Martin Weiss
Nasim Rahaman
Hannah Alsdurf
Nanor Minoyan
Soren Harnois-Leblanc
Joanna Merckx
andrew williams
Victor Schmidt
Pierre-Luc St-Charles
Akshay Patel
Yang Zhang
David Buckeridge
Chris Pal
Bernhard Schölkopf
Yoshua Bengio
2023-03-13
PLOS Digital Health (published)
doi.org
Predicting Infectiousness for Proactive Contact Tracing
Yoshua Bengio
Prateek Gupta
Tegan Maharaj
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
Irina Rish
Bernhard Schölkopf … (see 3 more)
abhinav sharma
Jian Tang
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)
openreview.net
openreview.net
COVI-AgentSim: an Agent-based Model for Evaluating Methods of Digital Contact Tracing
Prateek Gupta
Tegan Maharaj
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
Jian Tang
Irina Rish
Chris Pal
Joanna Merckx
Eilif Benjamin Muller
Yoshua Bengio
2020-10-02
OpenReview.net/Anonymous_Preprint (unknown)
openreview.net
openreview.net
Towards Lifelong Self-Supervision For Unpaired Image-to-Image Translation
Victor Schmidt
Makesh Narsimhan Sreedhar
Mostafa ElAraby
Irina Rish
Unpaired Image-to-Image Translation (I2IT) tasks often suffer from lack of data, a problem which self-supervised learning (SSL) has recently… (see more) been very popular and successful at tackling. Leveraging auxiliary tasks such as rotation prediction or generative colorization, SSL can produce better and more robust representations in a low data regime. Training such tasks along an I2IT task is however computationally intractable as model size and the number of task grow. On the other hand, learning sequentially could incur catastrophic forgetting of previously learned tasks. To alleviate this, we introduce Lifelong Self-Supervision (LiSS) as a way to pre-train an I2IT model (e.g., CycleGAN) on a set of self-supervised auxiliary tasks. By keeping an exponential moving average of past encoders and distilling the accumulated knowledge, we are able to maintain the network's validation performance on a number of tasks without any form of replay, parameter isolation or retraining techniques typically used in continual learning. We show that models trained with LiSS perform better on past tasks, while also being more robust than the CycleGAN baseline to color bias and entity entanglement (when two entities are very close).
2020-03-31
ArXiv (preprint)
arxiv.org
arxiv.org