Victor Schmidt

Félix Therrien

Efficient and inexpensive energy storage is essential for accelerating the adoption of renewable energy and ensuring a stable supply, despit… (see more)e fluctuations in sources such as wind and solar. Electrocatalysts play a key role in hydrogen energy storage (HES), allowing the energy to be stored as hydrogen. However, the development of affordable and high-performance catalysts for this process remains a significant challenge. We introduce Catalyst GFlowNet, a generative model that leverages machine learning-based predictors of formation and adsorption energy to design crystal surfaces that act as efficient catalysts. We demonstrate the performance of the model through a proof-of-concept application to the hydrogen evolution reaction, a key reaction in HES, for which we successfully identified platinum as the most efficient known catalyst. In future work, we aim to extend this approach to the oxygen evolution reaction, where current optimal catalysts are expensive metal oxides, and open the search space to discover new materials. This generative modeling framework offers a promising pathway for accelerating the search for novel and efficient catalysts.

2025-09-19

NeurIPS.cc/2025/Workshop/AI4Mat (poster)

Improving Molecular Modeling with Geometric GNNs: an Empirical Study

Fragkiskos D. Malliaros

Alexandre AGM Duval

2024-06-16

ICML.cc/2024/Workshop/ML4LMS (poster)

PhAST: Physics-Aware, Scalable, and Task-Specific GNNs for Accelerated Catalyst Design

Alexandre Duval

Santiago Miret

Mitigating the climate crisis requires a rapid transition towards lower-carbon energy. Catalyst materials play a crucial role in the electro… (see more)chemical reactions involved in numerous industrial processes key to this transition, such as renewable energy storage and electrofuel synthesis. To reduce the energy spent on such activities, we must quickly discover more efficient catalysts to drive electrochemical reactions. Machine learning (ML) holds the potential to efficiently model materials properties from large amounts of data, accelerating electrocatalyst design. The Open Catalyst Project OC20 dataset was constructed to that end. However, ML models trained on OC20 are still neither scalable nor accurate enough for practical applications. In this paper, we propose task-specific innovations applicable to most architectures, enhancing both computational efficiency and accuracy. This includes improvements in (1) the graph creation step, (2) atom representations, (3) the energy prediction head, and (4) the force prediction head. We describe these contributions, referred to as PhAST, and evaluate them thoroughly on multiple architectures. Overall, PhAST improves energy MAE by 4 to 42

2023-12-31

J. Mach. Learn. Res. (published)

A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems

Alexandre AGM Duval

Simon V. Mathis

Chaitanya K. Joshi

Santiago Miret

Fragkiskos D. Malliaros

Taco Cohen

Pietro Lio’

Michael M. Bronstein

2023-12-11

ArXiv (preprint)

arxiv.org

Crystal-GFN: sampling materials with desirable properties and constraints

Mistal

Alexandre AGM Duval

2023-10-26

NeurIPS.cc/2023/Workshop/AI4Mat (spotlight)

On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictions

Alvaro Carbonero

Alexandre Duval

Santiago Miret

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.

2023-10-26

NeurIPS.cc/2023/Workshop/AI4Mat (poster)

Crystal-GFN: sampling crystals with desirable properties and constraints

Alexandre AGM Duval

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.

2023-10-06

ArXiv (preprint)

arxiv.org

FAENet: Frame Averaging Equivariant GNN for Materials Modeling

Alexandre Duval

Alex Hernandez Garcia

Santiago Miret

Fragkiskos D. Malliaros

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.

2023-07-02

Proceedings of the 40th International Conference on Machine Learning (published)

proceedings.mlr.press

Proactive Contact Tracing

Prateek Gupta

Tegan Maharaj

Martin Weiss

Nasim Rahaman

Hannah Alsdurf

Nanor Minoyan

Soren Harnois-Leblanc

Joanna Merckx

Andrew Williams

Pierre-Luc St-Charles

Akshay Patel

Yang Zhang

David L. Buckeridge

Christopher Pal

Bernhard Schölkopf

The COVID-19 pandemic has spurred an unprecedented demand for interventions that can reduce disease spread without excessively restricting d… (see more)aily activity, given negative impacts on mental health and economic outcomes. Digital contact tracing (DCT) apps have emerged as a component of the epidemic management toolkit. Existing DCT apps typically recommend quarantine to all digitally-recorded contacts of test-confirmed cases. Over-reliance on testing may, however, impede the effectiveness of such apps, since by the time cases are confirmed through testing, onward transmissions are likely to have occurred. Furthermore, most cases are infectious over a short period; only a subset of their contacts are likely to become infected. These apps do not fully utilize data sources to base their predictions of transmission risk during an encounter, leading to recommendations of quarantine to many uninfected people and associated slowdowns in economic activity. This phenomenon, commonly termed as “pingdemic,” may additionally contribute to reduced compliance to public health measures. In this work, we propose a novel DCT framework, Proactive Contact Tracing (PCT), which uses multiple sources of information (e.g. self-reported symptoms, received messages from contacts) to estimate app users’ infectiousness histories and provide behavioral recommendations. PCT methods are by design proactive, predicting spread before it occurs. We present an interpretable instance of this framework, the Rule-based PCT algorithm, designed via a multi-disciplinary collaboration among epidemiologists, computer scientists, and behavior experts. Finally, we develop an agent-based model that allows us to compare different DCT methods and evaluate their performance in negotiating the trade-off between epidemic control and restricting population mobility. Performing extensive sensitivity analysis across user behavior, public health policy, and virological parameters, we compare Rule-based PCT to i) binary contact tracing (BCT), which exclusively relies on test results and recommends a fixed-duration quarantine, and ii) household quarantine (HQ). Our results suggest that both BCT and Rule-based PCT improve upon HQ, however, Rule-based PCT is more efficient at controlling spread of disease than BCT across a range of scenarios. In terms of cost-effectiveness, we show that Rule-based PCT pareto-dominates BCT, as demonstrated by a decrease in Disability Adjusted Life Years, as well as Temporary Productivity Loss. Overall, we find that Rule-based PCT outperforms existing approaches across a varying range of parameters. By leveraging anonymized infectiousness estimates received from digitally-recorded contacts, PCT is able to notify potentially infected users earlier than BCT methods and prevent onward transmissions. Our results suggest that PCT-based applications could be a useful tool in managing future epidemics.

2023-02-28

PLOS Digital Health (published)

ClimateGAN: Raising Climate Change Awareness by Generating Images of Floods

Alexandra Luccioni

Mélisande Teng

Tianyu Zhang

Alexia Reynaud

Sunand Raghupathi

Gautier Cosne

Adrien Juraver

Vahe Vardanyan

Climate change is a major threat to humanity, and the actions required to prevent its catastrophic consequences include changes in both poli… (see more)cy-making and individual behaviour. However, taking action requires understanding the effects of climate change, even though they may seem abstract and distant. Projecting the potential consequences of extreme climate events such as flooding in familiar places can help make the abstract impacts of climate change more concrete and encourage action. As part of a larger initiative to build a website that projects extreme climate events onto user-chosen photos, we present our solution to simulate photo-realistic floods on authentic images. To address this complex task in the absence of suitable training data, we propose ClimateGAN, a model that leverages both simulated and real data for unsupervised domain adaptation and conditional image generation. In this paper, we describe the details of our framework, thoroughly evaluate components of our architecture and demonstrate that our model is capable of robustly generating photo-realistic flooding.

2022-01-27

ICLR.cc/2022/Conference (poster)

Predicting Infectiousness for Proactive Contact Tracing

Prateek Gupta

Nasim Rahaman

Pierre-Luc St. Charles

Hannah Alsdurf

Olexa Bilaniuk

David Buckeridge

Gaétan Marceau-Caron

Pierre-Luc Carrier

Joumana Ghosn

Satya Ortiz-Gagné

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.

2020-12-31

ICLR (published)

Using Artificial Intelligence to Visualize the Impacts of Climate Change

Alexandra Luccioni

Vahe Vardanyan

T. Rhyne

Public awareness and concern about climate change often do not match the magnitude of its threat to humans and our environment. One reason f… (see more)or this disagreement is that it is difficult to mentally simulate the effects of a process as complex as climate change and to have a concrete representation of the impact that our individual actions will have on our own future, especially if the consequences are long term and abstract. To overcome these challenges, we propose to use cutting-edge artificial intelligence (AI) approaches to develop an interactive personalized visualization tool, the AI climate impact visualizer. It will allow a user to enter an address—be it their house, their school, or their workplace—-and it will provide them with an AI-imagined possible visualization of the future of this location in 2050 following the detrimental effects of climate change such as floods, storms, and wildfires. This image will be accompanied by accessible information regarding the science behind climate change, i.e., why extreme weather events are becoming more frequent and what kinds of changes are happening on a local and global scale.

2020-12-31

IEEE Computer Graphics and Applications (published)