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NEAT-POCKET: Pocket-Conditioned Autoregressive 3D Molecular Generation with a Neighborhood-Guided Set Transformer
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 autoregressive NEAT model for 3D molecular generation. NEAT-P
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