SEP 4, 2026 · PREPRINT
NEAT-POCKET: Pocket-Conditioned Autoregressive 3D Molecular Generation with a Neighborhood-Guided Set Transformer
arXiv
An early-stage computational model for AI-driven molecular generation with benchmarking on datasets, but no validation in wet lab, clinical, or prospective drug discovery settings.
Study details
DesignComputational benchmark study
InterventionNEAT-POCKET model for pocket-conditioned 3D…
ComparatorExisting baseline methods for structure-bas…