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Workshop: AI for Science: Mind the Gaps

Fast Quantum Property Prediction via Deeper 2D and 3D Graph Networks

Meng Liu · Cong Fu · Xuan Zhang · Limei Wang · Yaochen Xie · Hao Yuan · Youzhi Luo · Zhao Xu · Shuiwang Ji


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 evaluate our methods on predicting the HOMO-LUMO energy gap of molecules. It is demonstrated that our methods obtain remarkable prediction performance.