Distributional Graphormer: Toward equilibrium distribution prediction for molecular systems
Structure prediction is a fundamental problem in molecular science because the structure of a molecule determines its properties and functions. In recent years, deep learning methods have made remarkable progress and impact on predicting molecular structures, especially for protein molecules. Deep learning methods, such as AlphaFold and RoseTTAFold, have achieved unprecedented accuracy in predicting the most probable structures for proteins from their amino acid sequences and have been hailed as a game changer in molecular science. However, this method provides only a single snapshot of a protein structure, and structure prediction cannot tell the complete story of how a molecule works.
Proteins are not rigid