All Competitors

Full-atom flow matching model that generates a ligand and the induced-fit holo pocket together, starting from an apo binding site.

Structure-based drug design model generating 3D ligands inside a protein pocket, aligned by Best-of-K fine-tuning on drug-likeness and docking.

Fragment-based molecular generation by masked discrete diffusion over SAFE strings, covering de novo design, linker design, and lead optimization.

Text-guided molecule generation by linking a pretrained scientific text encoder to a frozen molecular language model with a cross-attention adapter.

3D molecule generation that models atom coordinates and element types as distribution parameters updated by Bayesian inference, not by denoising.

Small-molecule generation over SMILES through a fixed-size latent space dense enough that gradient-free search over it optimizes chemical properties.

Chemical language model for small-molecule drug discovery, embedding SMILES for property prediction and sampling new molecules from its latent space.