Extended Data Fig. 5: Dependency of DiffLinker performance on the number of sampling steps.
From: Equivariant 3D-conditional diffusion model for molecular linker design
Dependency of validity, recovery and RMSD on the number of denoising steps in sampling shows that DiffLinker is robust to reducing the number of denoising steps. The robustness of DiffLinker allows for 10-fold gain in sampling speed without any performance degradation. For all experiments we used DiffLinker trained on ZINC with 500 steps and performed evaluation on ZINC test set sampling 250 linkers for each input set of fragments.
