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News/NEAT-POCKET: Pocket-Conditioned Autoregressive 3D Molecular Generation with a Neighborhood-Guided Set Transformer
arxiv
PublishedSeptember 7, 2026 at 4:00 AM
—neutral

NEAT-POCKET: Pocket-Conditioned Autoregressive 3D Molecular Generation with a Neighborhood-Guided Set Transformer

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Publisher summary· verbatim

arXiv:2609.05097v1 Announce Type: cross Abstract: AI-driven de novo molecular design offers a promising route to accelerate early-stage drug discovery by generating novel ligands directly within target protein binding pockets. We present NEAT-POCKET, a pocket-conditioned extension of the autoregress

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