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molecular scaffold

4 papers

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Co-occurring keywords · papers mentioning both

graph neural network (2) molecular property prediction (2) generative model (2) topology-specific expert (1) gating module (1) motif representation (1) drug optimization (1) scaffold-based (1) top-n decoding (1) incremental training (1)

Papers

MAGNet: Motif-Agnostic Generation of Molecules from Scaffolds ICLR 2025 ScaffoldGPT: A Scaffold-based GPT Model for Drug Optimization MLHC 2025 Learning Topology-Specific Experts for Molecular Property Prediction AAAI 2023 Learning to Extend Molecular Scaffolds with Structural Motifs ICLR 2022