molecular representation

DataFunTalk

Jan 27, 2023 · Artificial Intelligence

GNN for Science: Foundations, Applications, and Recent Advances in Equivariant Graph Neural Networks

This article reviews the role of graph neural networks in AI for science, covering background, the evolution of GNN models, applications in physics and biomedicine, recent advances in Euclidean equivariant GNNs, and the authors' own contributions such as GMN and GROVER, concluding with key distinctions between traditional GNNs and science‑focused approaches.

AI for scienceGraph Neural Networksequivariant GNN

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GNN for Science: Foundations, Applications, and Recent Advances in Equivariant Graph Neural Networks

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

0 likes · 18 min read

Graph Pretraining Techniques for Molecular Representation and Their Applications in Drug Discovery