ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction

  title={ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction},
  author={Xiaomin Fang and Lihang Liu and Jieqiong Lei and Donglong He and Shanzhuo Zhang and Jingbo Zhou and Fan Wang and Hua Wu and Haifeng Wang},
  journal={Nat. Mach. Intell.},
Effective molecular representation learning is of great importance to facilitate molecular property prediction, which is a fundamental task for the drug and material industry. Recent advances in graph neural networks (GNNs) have shown great promise in applying GNNs for molecular representation learning. Moreover, a few recent studies have also demonstrated successful applications of self-supervised learning methods to pre-train the GNNs to overcome the problem of insufficient labeled… 

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