Diffleop uses affinity-guidance gradients and bond-type diffusion in an equivariant diffusion model, reporting higher predicted binding affinity for generated lead molecules than several prior baselines.
Coma: efficient structure-constrained molecular generation using contractive and margin losses
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A 3D pocket-aware and affinity-guided diffusion model for lead optimization
Diffleop uses affinity-guidance gradients and bond-type diffusion in an equivariant diffusion model, reporting higher predicted binding affinity for generated lead molecules than several prior baselines.