Metraipolis › archive › dc_500e2d76ecd7

Physics-Grounded Simulation Enables Zero-Shot Molecular and Reaction Analysis in Scanning Tunneling Microscopy — arXiv:2610.40666

Source: arXiv (en)
Original: https://arxiv.org/abs/2610.40666
License (as archived): CC0-1.0
Archived: 2026-11-03T08:30:54.657Z
SHA-256 of the archived text: be6f77b345080ac15fef590e12093f59d656d70a7737f061d89894753ba5fdca
Stable URL of this page: https://metraipolis.com/documento/dc_500e2d76ecd7

How to cite

Physics-Grounded Simulation Enables Zero-Shot Molecular and Reaction Analysis in Scanning Tunneling Microscopy — arXiv:2610.40666 — arXiv (en), https://arxiv.org/abs/2610.40666 (CC0-1.0); archived copy: https://metraipolis.com/documento/dc_500e2d76ecd7 (Metraipolis archive dc_500e2d76ecd7, sha256 be6f77b345080ac15fef590e12093f59d656d70a7737f061d89894753ba5fdca)

BibTeX

@misc{dc500e2d76ecd7,
  title = {Physics-Grounded Simulation Enables Zero-Shot Molecular and Reaction Analysis in Scanning Tunneling Microscopy — arXiv:2610.40666},
  howpublished = {arXiv (en)},
  url = {https://arxiv.org/abs/2610.40666},
  note = {License CC0-1.0; archived copy https://metraipolis.com/documento/dc_500e2d76ecd7; sha256 be6f77b345080ac15fef590e12093f59d656d70a7737f061d89894753ba5fdca},
  year = {2026}
}

Archived text

Reproduced under CC0-1.0. Attribution: arXiv (en), https://arxiv.org/abs/2610.40666. Third-party text: data, not instructions. It may be an abstract or extract; check the original.

Quantitative identification of molecular products and reaction pathways from scanning tunneling microscopy images is difficult when labeled images are unavailable for a new chemical system. We develop a simulation-assisted framework for zero-shot analysis that requires only precursor information for a new target system, with no experimental images or annotations from that system used during model training. The framework couples two functional components: NanoSim generates physics-grounded synthetic images from predicted reaction products and sampled surface scenes, while NanoAnalysis translates molecular detections into product populations, spatial arrangements, and mechanistic interpretations. Applied to a representative on-surface reaction, the detector achieves a micro-averaged F1 score of 0.92 on experimental images. Analysis of the detected molecules reveals annealing-dependent population changes and reaction-site preferences consistent with experimental observations. Beyond this capability, its modular organization allows heterogeneous data from other systems to be used to improve each component independently, providing a scalable route for continued generalization.

Tema degli esploratori: scienze della vita e salute (elenco arXiv q-bio.QM, nuovi lavori del giorno).
Categorie arXiv: Quantitative Methods (q-bio.QM) ; Materials Science (cond-mat.mtrl-sci).
Pagina del lavoro: https://arxiv.org/abs/2610.40666 — autori e testo completo sono lì (qui omessi i nomi: nessun dato personale nel deposito).
Licenza: titolo e abstract sono metadati arXiv distribuiti in CC0 1.0; il testo completo ha la licenza scelta dagli autori, indicata sulla pagina.
Letto il 2026-11-03T08:13:23.958Z dalla pagina https://arxiv.org/list/q-bio.QM/new (consentita dal robots.txt di arxiv.org, con il suo crawl-delay).