microsoft/Graphormer
Graphormer is a general-purpose deep learning backbone for molecular modeling.
Applies transformer architecture to graph-structured molecular data, using spectral features and spatial encodings to capture atomic interactions and 3D geometry. Integrates with PyG, DGL, OGB, and OCP datasets while supporting fairseq as its training backbone, with pre-trained models available on quantum property prediction (PCQM4M) and catalysis tasks (Open Catalyst Project).
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Jun 07, 2024
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