{"id":37413258,"url":"https://github.com/stfc/quantum-molecular-encodings","last_synced_at":"2026-01-16T05:57:51.759Z","repository":{"id":307181517,"uuid":"1016749495","full_name":"stfc/quantum-molecular-encodings","owner":"stfc","description":"Data and codes used in Boy et al. (2025) - Quantum molecular structure encoding","archived":false,"fork":false,"pushed_at":"2025-12-10T22:12:22.000Z","size":5996,"stargazers_count":1,"open_issues_count":1,"forks_count":0,"subscribers_count":0,"default_branch":"main","last_synced_at":"2025-12-11T09:48:36.350Z","etag":null,"topics":["encoding-algorithms","molecular-representation","molecular-structures","quantum-computing","quantum-machine-learning"],"latest_commit_sha":null,"homepage":"","language":"Jupyter Notebook","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"apache-2.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/stfc.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":"CITATION.bib","codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null,"zenodo":null,"notice":null,"maintainers":null,"copyright":null,"agents":null,"dco":null,"cla":null}},"created_at":"2025-07-09T13:18:16.000Z","updated_at":"2025-12-10T22:12:23.000Z","dependencies_parsed_at":"2025-09-05T15:57:12.691Z","dependency_job_id":null,"html_url":"https://github.com/stfc/quantum-molecular-encodings","commit_stats":null,"previous_names":["stfc/quantum-molecular-encodings"],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/stfc/quantum-molecular-encodings","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/stfc%2Fquantum-molecular-encodings","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/stfc%2Fquantum-molecular-encodings/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/stfc%2Fquantum-molecular-encodings/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/stfc%2Fquantum-molecular-encodings/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/stfc","download_url":"https://codeload.github.com/stfc/quantum-molecular-encodings/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/stfc%2Fquantum-molecular-encodings/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":28477520,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-01-16T03:13:13.607Z","status":"ssl_error","status_checked_at":"2026-01-16T03:11:47.863Z","response_time":107,"last_error":"SSL_read: unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"can_crawl_api":true,"host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["encoding-algorithms","molecular-representation","molecular-structures","quantum-computing","quantum-machine-learning"],"created_at":"2026-01-16T05:57:51.160Z","updated_at":"2026-01-16T05:57:51.707Z","avatar_url":"https://github.com/stfc.png","language":"Jupyter Notebook","funding_links":[],"categories":[],"sub_categories":[],"readme":"\n\u003ch1 align=\"center\"\u003e\n  \u003cbr\u003e\n  \u003ca href=\"https://arxiv.org/abs/?\"\u003e\u003cimg src=\"https://raw.githubusercontent.com/stfc/quantum-molecular-encodings/master/app/img/markdownify.png\" alt=\"Icon\" width=\"200\"\u003e\u003c/a\u003e\n  \u003cbr\u003e\n  Quantum molecular encodings\n  \u003cbr\u003e\n\u003c/h1\u003e\n\n\u003ch4 align=\"center\"\u003eCode and data from the publication by \u003ca href=\"http://arxiv.org/abs/2507.20422\" target=\"_blank\"\u003eBoy et al. (2025)\u003c/a\u003e\u003c/h4\u003e\n\n\u003cp align=\"center\"\u003e\n  \u003ca href=\"https://arxiv.org/abs/2507.20422\"\u003e\n    \u003cimg src=\"https://img.shields.io/badge/arXiv-2507.20422-b31b1b.svg\"\n         alt=\"arXiv\"\u003e\n  \u003c/a\u003e\n  \u003ca href=\"https://img.shields.io/github/v/release/stfc/quantum-molecular-encodings\"\u003e\n      \u003cimg src=\"https://img.shields.io/github/v/release/stfc/quantum-molecular-encodings\"\n        alt=\"GitHub Release\"\u003e\n  \u003c/a\u003e\n  \u003ca href=\"https://github.com/qiskit-community/qiskit-machine-learning\"\u003e\n      \u003cimg src=\"https://img.shields.io/badge/Qiskit_ML%20-%20%3E%3D0.8%20-%20%236133BD?logo=Qiskit_ML\"\n        alt=\"Qiskit ML\"\u003e\n  \u003c/a\u003e\n  \u003ca href=\"https://api.visitorbadge.io/api/visitors?path=https%3A%2F%2Fgithub.com%2Fstfc%2Fquantum-molecular-encodings\u0026label=Repository%20Visits\u0026countColor=%230c7ebe\u0026style=flat\u0026labelStyle=none\"\u003e\n      \u003cimg src=\"https://api.visitorbadge.io/api/visitors?path=https%3A%2F%2Fgithub.com%2Fstfc%2Fquantum-molecular-encodings\u0026label=Repository%20Visits\u0026countColor=%230c7ebe\u0026style=flat\u0026labelStyle=none\"\n        alt=\"Visitors\"\u003e\n  \u003c/a\u003e\n  \u003ca href=\"https://img.shields.io/badge/Python-3776AB?style=flat\u0026logo=python\u0026logoColor=white\"\u003e\n    \u003cimg src=\"https://img.shields.io/badge/Python-3776AB?style=flat\u0026logo=python\u0026logoColor=white\"\n      alt=\"Python Language\"\u003e\n  \u003c/a\u003e\n  \u003ca href=\"https://img.shields.io/github/license/stfc/quantum-molecular-encodings\"\u003e\n    \u003cimg src=\"https://img.shields.io/github/license/stfc/quantum-molecular-encodings\"\n      alt=\"GitHub License\"\u003e\n  \u003c/a\u003e\n\u003c/p\u003e\n\n\u003cp align=\"center\"\u003e\n  \u003ca href=\"#key-features\"\u003eKey features\u003c/a\u003e •\n  \u003ca href=\"#how-to-use\"\u003eHow to use\u003c/a\u003e •\n  \u003ca href=\"#how-to-cite\"\u003eHow to cite\u003c/a\u003e •\n  \u003ca href=\"#acknowledgements\"\u003eAcknowledgements\u003c/a\u003e •\n  \u003ca href=\"#related\"\u003eRelated\u003c/a\u003e •\n  \u003ca href=\"#license\"\u003eLicense\u003c/a\u003e\n\u003c/p\u003e\n\n## Key Features\n\n\u003e The link to the corresponding paper can be found on: https://arxiv.org/abs/2507.20422\n\u003e \n\u003e The full data can be accessed here on Zenodo: https://zenodo.org/records/16520498\n\n## How to cite\n\n```bibtex\n@ARTICLE{2025arXiv250720422B,\n       author = {{Boy}, Choy and {Altamura}, Edoardo and {Manawadu}, Dilhan and {Tavernelli}, Ivano and {Mensa}, Stefano and {Wales}, David J.},\n        title = \"{Encoding molecular structures in quantum machine learning}\",\n      journal = {arXiv e-prints},\n     keywords = {Quantum Physics},\n         year = 2025,\n        month = jul,\n          eid = {arXiv:2507.20422},\n        pages = {arXiv:2507.20422},\narchivePrefix = {arXiv},\n       eprint = {2507.20422},\n primaryClass = {quant-ph},\n       adsurl = {https://ui.adsabs.harvard.edu/abs/2025arXiv250720422B},\n      adsnote = {Provided by the SAO/NASA Astrophysics Data System}\n}\n```\n\n## How to use\n\nTo clone and run this application, you'll need [Git](https://git-scm.com) and [Python 3](https://www.python.org/downloads/) installed on your computer. From your command line:\n\n```bash\n# Clone this repository\n$ git clone https://github.com/stfc/quantum-molecular-encodings\n\n# Go into the repository\n$ cd quantum-molecular-encodings\n\n# (Optional) Create a virtual environment\n$ python -m venv venv-me\n\n# Install dependencies\n$ pip install -r requirements.txt\n\n# Run the app\n$ python example.py\n```\n\n## Acknowledgements\n\nWe are grateful to M. Emre Sahin for helping draft the code to input quantum circuits as feature maps in Qiskit Machine Learning. We acknowledge useful conversations with Jason Crain, and help from Edward O. Pyzer-Knapp and Benjamin C. B. Symons during the initial set-up of the project.\n\nThis work was supported by the Hartree National Centre for Digital Innovation, a UK Government-funded collaboration between STFC and IBM.\n\nIBM, the IBM logo, and [www.ibm.com](https://ibm.com) are trademarks of International Business Machines Corp., registered in many jurisdictions worldwide. Other product and service names might be trademarks of IBM or other companies. The current list of IBM trademarks is available at [www.ibm.com/legal/copytrade](https://www.ibm.com/legal/copytrade).\n\n## Related\n\nCheck out [Qiskit Machine Learning](https://github.com/qiskit-community/qiskit-machine-learning), the library that powered this project. \n\nIf you use Qiskit Machine Learning in your work, please consider citing the relevant \"overview\" paper: [Sahin et al. 2025](https://www.arxiv.org/abs/2505.17756). [![arXiv](https://img.shields.io/badge/arXiv-2505.17756-b31b1b.svg)](https://arxiv.org/abs/2505.17756)\n\n\n## License\nThis project uses the [Apache License 2.0](LICENSE).\n\n\n\u003e [hartree.stfc.ac.uk](https://www.hartree.stfc.ac.uk/) \u0026nbsp;\u0026middot;\u0026nbsp;\n\u003e [ch.cam.ac.uk](https://www.ch.cam.ac.uk/) \u0026nbsp;\u0026middot;\u0026nbsp;\n\u003e GitHub [@stfc](https://github.com/stfc) [@edoaltamura](https://github.com/edoaltamura) [@bc537](https://github.com/bc537) [@dilhanm](https://github.com/DilhanM) \u0026nbsp;\u0026middot;\u0026nbsp;\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fstfc%2Fquantum-molecular-encodings","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fstfc%2Fquantum-molecular-encodings","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fstfc%2Fquantum-molecular-encodings/lists"}