Can Molecular Evolution Mechanism Enhance Molecular Representation?

Understand

Molecular evolution is the process of simulating the natural evolution of molecules in chemical space to explore potential molecular structures and properties.

• The relationships between similar molecules are often described through transformations such as adding, deleting, and modifying atoms and chemical bonds, reflecting specific evolutionary paths.
• Existing molecular representation methods mainly focus on mining data, such as atomic-level structures and chemical bonds directly from the molecules, often overlooking their evolutionary history.
• Consequently, we aim to explore the possibility of enhancing molecular representations by simulating the evolutionary process.