Fast Quantum Property Prediction via Deeper 2D and 3D Graph NetworksDownload PDF

24 Sept 2021, 16:11 (edited 30 Nov 2021)NeurIPS-AI4Science PosterReaders: Everyone
  • Keywords: Molecular graphs, quantum property prediction, graph deep learning, conformers
  • Abstract: Molecular property prediction is gaining increasing attention due to its diverse applications. One task of particular interests and importance is to predict quantum chemical properties without 3D equilibrium structures. This is practically favorable since obtaining 3D equilibrium structures requires extremely expensive calculations. In this work, we design a deep graph neural network to predict quantum properties by directly learning from 2D molecular graphs. In addition, we propose a 3D graph neural network to learn from low-cost conformer sets, which can be obtained with open-source tools using an affordable budget. We employ our methods to participate in the 2021 KDD Cup on OGB Large-Scale Challenge (OGB-LSC), which aims to predict the HOMO-LUMO energy gap of molecules. Final evaluation results reveal that we are one of the winners with a mean absolute error of 0.1235 on the holdout test set. Our implementation is available as part of the MoleculeX package (https://github.com/divelab/MoleculeX).
  • Track: Original Research Track
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