We discover novel chemical formulations
We design new formulations and materials through the fusion of computation and experimentation.
Our models
Marcus
Full reaction conditions - catalyst, solvents and reagents predicted jointly: state of the art at every k, measured on 68,075 test reactions.
Our models
Larmor
Per-atom NMR shift prediction: state of the art on carbon-attached 1H at 0.137 ppm, ahead of every same-split method on 13C.
Our models
Synthon
Single-step retrosynthesis at 66.2% Top-1 (74.1% class-known), ahead of R-SMILES at every k on USPTO-50K.
Our closed-loop discovery engine
01
Target definition
02
Computational candidate generation
03
Predictive screening
04
Ranking & selection
05
Experimental validation
06
Feedback into the model