Luis Itza Vazquez-Salazar

Recovering molecules from coarse-grained beads: free-energy-conditioned generative backmapping across chemical space

This work forms compositional backmapping as conditional graph generation by introducing juniper, a discrete denoising diffusion model over molecular graphs conditioned on the octanol--water partition free energy, the principal driver of MARTINI bead type assignment and hence a proxy for bead identity.