Neo-1 is the first model to unify de novo molecular generation and atomic-level structure prediction in a single model, by generating latent representations of whole molecules instead of predicting ...

As the capabilities of generative AI models have grown, you've probably seen how they can transform simple text prompts into hyperrealistic images and even extended video clips. More recently, ...

Capturing the structural changes that molecules undergo during chemical reactions in real space and time is a long-standing dream and an essential prerequisite for understanding and ultimately ...

Here we introduce a framework for molecular structure optimization using a denoising model on a physics-informed Riemannian manifold (R-DM). Unlike conventional approaches operating in Euclidean space ...