Graph neural network with local frame for molecular potential energy surface
Modeling molecular potential energy surface is of pivotal importance in science. Graph
Neural Networks have shown great success in this field. However, their message passing
schemes need special designs to capture geometric information and fulfill symmetry
requirement like rotation equivariance, leading to complicated architectures. To avoid these
designs, we introduce a novel local frame method to molecule representation learning and
analyze its expressivity. Projected onto a frame, equivariant features like 3D coordinates are …
Neural Networks have shown great success in this field. However, their message passing
schemes need special designs to capture geometric information and fulfill symmetry
requirement like rotation equivariance, leading to complicated architectures. To avoid these
designs, we introduce a novel local frame method to molecule representation learning and
analyze its expressivity. Projected onto a frame, equivariant features like 3D coordinates are …
Abstract
Modeling molecular potential energy surface is of pivotal importance in science. Graph Neural Networks have shown great success in this field. However, their message passing schemes need special designs to capture geometric information and fulfill symmetry requirement like rotation equivariance, leading to complicated architectures. To avoid these designs, we introduce a novel local frame method to molecule representation learning and analyze its expressivity. Projected onto a frame, equivariant features like 3D coordinates are converted to invariant features, so that we can capture geometric information with these projections and decouple the symmetry requirement from GNN design. Theoretically, we prove that given non-degenerate frames, even ordinary GNNs can encode molecules injectively and reach maximum expressivity with coordinate projection and frame-frame projection. In experiments, our model uses a simple ordinary GNN architecture yet achieves state-of-the-art accuracy. The simpler architecture also leads to higher scalability. Our model only takes about\textdollar 30\%\textdollar inference time and\textdollar 10\%\textdollar GPU memory compared to the most efficient baselines.
proceedings.mlr.press
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