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Alexandre Duval

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Publications

PhAST: Physics-Aware, Scalable, and Task-Specific GNNs for Accelerated Catalyst Design
Alexandre Duval
Victor Schmidt
Santiago Miret
Yoshua Bengio
Alex Hernández-García
David Rolnick
Mitigating the climate crisis requires a rapid transition towards lower-carbon energy. Catalyst materials play a crucial role in the electro… (voir plus)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. (publié)
doi.org
openreview.net
On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictions
Alvaro Carbonero
Alexandre Duval
Victor Schmidt
Santiago Miret
Alex Hernández-García
Yoshua Bengio
David Rolnick
The use of machine learning for material property prediction and discovery has traditionally centered on graph neural networks that incorpor… (voir plus)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)
doi.org
openreview.net
FAENet: Frame Averaging Equivariant GNN for Materials Modeling
Alexandre 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… (voir plus)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 (publié)
doi.org
proceedings.mlr.press