Graph Neural Network for 3-Dimensional Structures Including Dihedral Angles for Molecular Property Prediction.

Summary: Scientists are using computers to guess how different chemicals will act, like whether they are toxic or dissolve easily in water. Usually, computer programs only look at a flat, 2D picture of the chemical. But real chemicals are 3D shapes! A new computer tool called GNN3Dihed looks at the full 3D shape, including the specific twists and turns of the chemical bonds. By seeing the whole 3D picture and using a clever trick to compress the data, this new tool makes much better guesses than older models without slowing down.