Shanghai Institute of Materia Medica

Diffusion-based generative RNA model for de novo sequence design, conditioned on function, RNA family, structure, or binding proteins.

Structure-based virtual screening model that jointly predicts protein-ligand complex structures and binding fitness from sequence and SMILES.

Structure-based drug design model that generates 3D ligands inside a protein pocket by interpolating distribution parameters instead of samples.

Relative protein-ligand binding affinity prediction from docked complexes, matching Schrodinger FEP+ ranking accuracy zero-shot on the FEP benchmark.

Molecular conformation description language encoding 3D geometry as SMILES plus internal-coordinate tokens, turning 3D modeling into a sequence task.