DataFunSummit
Feb 22, 2022 · Artificial Intelligence
Graph Pretraining Techniques for Molecular Representation and Their Applications in Drug Discovery
This article reviews the motivation, methods, and results of graph-based self‑supervised pretraining for molecular data, introduces the ChemRL‑GEM model that incorporates 3‑D structural information, and demonstrates its superior performance on ADMET, affinity prediction, and benchmark competitions using the PaddleHelix platform.
AIGraph Neural Networkschemistry
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