Case Study: Quantori achieves rapid, shape-accurate molecular generation with Nebius

Quantori - Customer Case Study

Quantori, an end-to-end data and technology partner for biopharma, engaged Nebius to tackle the challenge of advancing drug discovery. Their goal was to develop an AI framework capable of generating novel molecules with precise 3D shapes to enhance the process of molecular ideation.

Nebius implemented a solution using a pipeline based on an Equivariant Diffusion Model and a Structure Seer model, which was trained on a dataset of 1.6 million molecules. After 1,500 training epochs, the model developed by Nebius successfully generated chemically valid molecules that closely matched the 3D shapes of real molecules. This enables rapid prediction of valid 3D conformations with optimized properties, significantly accelerating early-stage research.

Quantori