Faenet: Frame averaging equivariant gnn for materials modeling

AA Duval, V Schmidt…�- International�…, 2023 - proceedings.mlr.press
International Conference on Machine Learning, 2023proceedings.mlr.press
Applications of machine learning techniques for materials modeling typically involve
functions that are known to be equivariant or invariant to specific symmetries. While graph
neural networks (GNNs) have proven successful in such applications, conventional GNN
approaches that enforce symmetries via the model architecture often reduce expressivity,
scalability or comprehensibility. In this paper, we introduce (1) a flexible, model-agnostic
framework based on stochastic frame averaging that enforces E (3) equivariance or�…
Abstract
Applications of machine learning techniques for materials modeling typically involve functions that are known to be equivariant or invariant to specific symmetries. While graph neural networks (GNNs) have proven successful in such applications, conventional GNN approaches that enforce symmetries via the model architecture often reduce expressivity, scalability or comprehensibility. In this paper, we introduce (1) a flexible, model-agnostic framework based on stochastic frame averaging that enforces E (3) equivariance or invariance, without any architectural constraints;(2) FAENet: a simple, fast and expressive GNN that leverages stochastic frame averaging to process geometric information without constraints. We prove the validity of our method theoretically and 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).
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