Electron-Derived Molecular Representation Learning for Real-World Molecular Physics

Gyoung S. Na, Chanyoung Park

Keywords: Graph neural network, Physical chemistry, Quantum mechanics

Abstract: Various representation learning methods for molecular structures have been devised to accelerate data-driven drug and materials discovery. However, the representation capabilities of existing methods are essentially limited to atom-level information, which is not sufficient to describe real-world molecular physics. Although electron-level information can provide fundamental knowledge about chemical compounds beyond the atom-level information, obtaining the electron-level information in real-world molecules is computationally impractical and sometimes infeasible. We propose a new method for learning electron-derived molecular representations without additional computation costs by transferring pre-calculated electron-level information about small molecules to large molecules of our interest. The proposed method achieved state-of-the-art prediction accuracy on extensive benchmark datasets containing experimentally observed molecular physics.

Submission Track: Original Research

Submission Number: 54