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

arXiv · AI, language, vision and robotics · article · Sep 3, 2026 · UTC

Transferable coarse-grained (CG) force fields compress chemical space: by aggregating atoms into a reduced set of interaction beads, models such as MARTINI reduce the number of distinguishable compounds by roughly three orders of magnitude, making high-throughput screening of thermodynamic properties tractable across soft matter, with drug--membrane permeability as a well-developed example. The compression is lossy and, so far, one-way: a screen returns a combination of beads, with no established route back to the compounds it stands for. Recovering those compounds--compositional backmapping--

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