Chemistry42

RL + transformer platform for de novo small molecule design. Supports scaffold decoration, R-group replacement, linker design, and multi-parameter optimization.

Diffusion-based generative model for de novo protein backbone design. Generates novel protein structures conditioned on binding targets, symmetry, or functional sites.

Successor to RFdiffusion using flow matching. Designs enzymes directly from active site geometry (theozyme) specifications.

Inverse folding model: generates amino acid sequences predicted to fold into a target 3D backbone structure. Standard component of all modern protein design pipelines.