Recovering molecules from coarse-grained beads: free-energy-conditioned generative backmapping across chemical space
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--is a one-to-many inverse map, distinct from the better-studied conformational problem of rebuildi...
| Authors | Luis Itza Vazquez-Salazar, Tristan Bereau |
|---|---|
| Primary category | physics.chem-ph |
| Published | 3 September 2026 |
| Last updated at source | 3 September 2026 |
Silytics shows public metadata from arXiv and links to the original. Information may be incomplete or out of date. Last refreshed 17 October 2026. Licenses and terms of the original apply to the work itself. Not financial, legal or professional advice.