Diffusion models are an amazing tool for cofolding, they allow us to predict a protein and the molecule bound to it at once. But they are not exactly fast and require a lot of denoising steps to get accurate predictions. So we distilled ours. Meet DeCAF-Pearl: the first flow... map model for all-atom cofolding. Instead of inching along the denoising trajectory, a flow map learns to jump across it. DeCAF-Pearl runs structure generation ~5x faster than Pearl, our SOTA model, while still maintaining the performance of the teacher model. That speed up allows us to run larger experiments and generate more synthetic data to improve our models. Getting there meant reparameterizing into noise-level space to stabilize gradients, committing to clean-structure prediction to keep the rigid-alignment loss biomolecules needed, and building DeCAF-Search, one steering algorithm for every compute budget. For more technical details, read out blog post: And the paper:show more

Sergey Edunov

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