NVlabs
Different Phases of Sampling
Hi there, So I have been working on a protein-ligand pocket diffusion model using your designs for the noising/scaling/sampling etc. For the model itself I have been using the Equiformer module released by lucidrains. My questions about the model are a different story . . . but with regards to the core diffusion process I have noticed something I wanted to inquire on. I notice during the sampling procedure that there seem to be two different 'phases'. The first phase is when sigma > 1 and the atomic coordinates are all 'coming together' as would be expected from the very distributed starting positions. But once the sigma crosses 1 on it's way to 0.002 the atoms stop in their tracks and then slowly begin stepping back. The dynamics of the Equiformer aside, it seems that once the sigma conditioning value (1/4 ln(sigma)) crosses 1 and it goes from positive to negative it almost puts the whole thing in reverse. Is this the intended behavior? Is my understanding of the process incorrect?
