{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/quantum-deep-field-data-driven-wave-function","title":"Quantum deep field: data-driven wave function, electron density generation, and atomization energy prediction and extrapolation with machine learning","arxiv_id":"2011.07923","date":"2020-11-16","proceeding":null,"authors":["Masashi Tsubaki","Teruyasu Mizoguchi"],"abstract":"Deep neural networks (DNNs) have been used to successfully predict molecular properties calculated based on the Kohn--Sham density functional theory (KS-DFT). Although this prediction is fast and accurate, we believe that a DNN model for KS-DFT must not only predict the properties but also provide the electron density of a molecule. This letter presents the quantum deep field (QDF), which provides the electron density with an unsupervised but end-to-end physics-informed modeling by learning the atomization energy on a large-scale dataset. QDF performed well at atomization energy prediction, generated valid electron density, and demonstrated extrapolation. Our QDF implementation is available at https://github.com/masashitsubaki/QuantumDeepField_molecule.","url_abs":"https://arxiv.org/abs/2011.07923v1","url_pdf":"https://arxiv.org/pdf/2011.07923v1.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"abstracts"},"code_links":[{"paper_slug":"quantum-deep-field-data-driven-wave-function","repo_url":"https://github.com/masashitsubaki/QuantumDeepField_molecule","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"pytorch","reach":{"status":"unanswered"}}],"tasks":[{"task_slug":"prediction","task_name":"Prediction"},{"task_slug":null,"task_name":"valid"}],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":"https://app.syntology.ai/?focus=2011.07923","mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}