Recently, diffusion- and flow-based generative models of protein structures have emerged as a powerful tool for de novo protein design. Here, we develop *Proteina*, a new large-scale flow-based...

Planning and conducting chemical syntheses remains a major bottleneck in the discovery of functional small molecules, and prevents fully leveraging generative AI for molecular inverse design. While ea...

This work applies diffusion models to conditional molecule generation and shows how they can be used to tackle various structure-based drug design problems

MatterSim: A deep learning atomistic model across elements, temperatures and pressures. - microsoft/mattersim