NEAT achieves state-of-the-art 3D molecular generation on QM9 and GEOM-Drugs via a neighborhood-guided autoregressive set transformer that ensures atom-level permutation invariance and offers a significant speed advantage.
Although they include bond information, the procedure used to determine bonds is not documented, and a non-negligible fraction of molecules in that distribution are charged
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NEAT: Neighborhood-Guided, Efficient, Autoregressive Set Transformer for 3D Molecular Generation
NEAT achieves state-of-the-art 3D molecular generation on QM9 and GEOM-Drugs via a neighborhood-guided autoregressive set transformer that ensures atom-level permutation invariance and offers a significant speed advantage.