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molecule property prediction

4 papers

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Co-occurring keywords · papers mentioning both

graph neural network (2) small molecule drug discovery (1) auxiliary dataset (1) unified graph-text model (1) small molecule (1) conformer aggregation (1) e(3)-invariant (1) fused gromov-wasserstein barycenter (1) virtual screening (1) dataset curation (1)

Papers

Structure-Aware E(3)-Invariant Molecular Conformer Aggregation Networks ICML 2024 WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking NeurIPS 2024 GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot Learning NeurIPS 2023 Learning to Group Auxiliary Datasets for Molecule NeurIPS 2023