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Research questionHow can we recover candidate molecules from coarse-grained bead combinations when chemical identity is lost?Coarse-graining collapses chemically distinct compounds into a smaller set of bead representations, allowing thermodynamic screening without preserving molecular identity. Recovering structures from those representations is a one-to-many inverse problem, distinct from ordinary conformational backmapping.
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Latest papersRecent research connected to this question, newest first.Recovering molecules from coarse-grained beads: free-energy-conditioned generative backmapping across chemical spaceThe source describes MARTINI bead representations and a discrete denoising diffusion model over molecular graphs conditioned on octanol–water partition free energy. For two-bead targets, it reports 93% validity, 92% uniqueness, and generated free-energy distributions with r² ≥ 0.96, with deviations in hydrophobic and hydrophilic tails. The reported evidence is limited to the stated molecule sizes and one- or two-bead mappings.research paper · Sep 3, 2026
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