{"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/deep-learning-methods-for-the-computation-of","title":"Deep learning methods for the computation of vibrational wavefunctions","arxiv_id":"2103.00202","date":"2021-02-27","proceeding":null,"authors":["Laia Domingo","Florentino Borondo"],"abstract":"In this paper we design and use two Deep Learning models to generate the ground and excited wavefunctions of different Hamiltonians suitable for the study the vibrations of molecular systems. The generated neural networks are trained with Hamiltonians that have analytical solutions, and ask the network to generalize these solutions to more complex Hamiltonian functions. This approach allows to reproduce the excited vibrational wavefunctions of different molecular potentials. All methodologies used here are data-driven, therefore they do not assume any information about the underlying physical model of the system. This makes this approach versatile, and can be used in the study of multiple systems in quantum chemistry.","url_abs":"https://arxiv.org/abs/2103.00202v2","url_pdf":"https://arxiv.org/pdf/2103.00202v2.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":"links_only","authors_date_abstract":"arXiv metadata, CC0 1.0 (https://info.arxiv.org/help/license), from the Kaggle arXiv metadata snapshot of 2026-09-12"},"code_links":[{"paper_slug":"deep-learning-methods-for-the-computation-of","repo_url":"https://github.com/laiadc/DL-schrodinger","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"tf","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}