NEAT-POCKET: Pocket-Conditioned Autoregressive 3D Molecular Generation with a Neighborhood-Guided Set Transformer
NEAT-POCKET is presented, a pocket-conditioned extension of the autoregressive NEAT model for 3D molecular generation that generates molecules atom by atom in protein pocket environments while preserving atom permutation invariance and explicitly modeling hydrogen atoms.
R. Jacob, Daniel Rose, Thierry Langer et al.
· 0 citations