Molecule Graph Networks with Many-body Equivariant Interactions

In recent years, machine learning (ML) models have shown great success in materials science by accurately predicting quantum properties of atomistic systems several orders of magnitude faster than ab initio simulations [1]. These ML models have practically assisted researchers in developing novel materials across various fields, such as fluorescent molecules [2], electret polymers [3] and so on. Graph neural networks (GNNs) [4, 5] are particularly notable among ML models for atomic systems because molecules are especially suitable for 3D graph representations where each atom is characterized by its 3D Cartesian coordinate. The 3D molecular information, such as bond lengths and angles, is crucial for model learning [6, 7, 8]. However, these rotationally invariant representations may lack directional information, causing the model to view distinct structures as identical [9, 10].