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Representing Long-Range Context for Graph Neural Networks with Global Attention

[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)

Official Repository for the Uni-Mol Series Methods

Model interpretability and understanding for PyTorch

Python package for graph neural networks in chemistry and biology

数据科学的笔记以及资料搜集

Message Passing Neural Networks for Molecule Property Prediction

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Tutorial on PhD Application

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