AI Networking Cookbook: Practical recipes for AI-assisted network automation and development
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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.
An enhanced local optimization strategy based on curved line search (CLS) is introduced and integrated into AutoDock Vina, resulting in Vina_CLS, demonstrating that improved local optimization can substantially enhance docking performance.
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