UniIF: Unified Molecule Inverse Folding Zhangyang Gao

Molecule inverse folding has been a long-standing challenge in chemistry and biology, with the potential to revolutionize drug discovery and material science. Despite specified models have been proposed for different small-or macro-molecules, few have attempted to unify the learning process, resulting in redundant efforts. Complementary to recent advancements in molecular structure prediction, such as RoseTTAFold All-Atom and AlphaFold3, we propose the unified model UniIF for the inverse folding of all molecules. We do such unification in two levels: 1) Data-Level: We propose a unified block graph data form for all molecules, including the local frame building and geometric feature initialization.