Leveraging generative hallucination and biophysics-informed modeling for unified biomolecular sequence-structure co-design
Biomolecular design underpins applications from molecular recognition to therapeutics and synthetic biology, yet de novo interaction design remains challenging-especially for DNA/RNA, underexplored non-protein modalities with scarce, heterogeneous complex data and sharper geometric and chemical constraints. We introduce MCTH (Monte Carlo Tree Hallucination), an inference-only framework that casts all-atom sequence-structure co-design as uncertainty-aware planning over hallucinated states from pretrained folding and inverse-folding models, with optional biophysical control within the same decision loop. MCTH treats these models as frozen black-box operators and uses Monte Carlo Tree Search...
| Authors | Xuefeng Liu, Mingxuan Cao, Xiao Luo et al. |
|---|---|
| Primary category | q-bio.QM |
| Published | 18 August 2026 |
| Last updated at source | 18 August 2026 |
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