{"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/training-atomic-neural-networks-using","title":"Training atomic neural networks using fragment-based data generated in virtual reality","arxiv_id":"2007.02824","date":"2020-05-30","proceeding":null,"authors":["Silvia Amabilino","Lars A. Bratholm","Simon J. Bennie","Michael B. O'Connor","David R. Glowacki"],"abstract":"The ability to understand and engineer molecular structures relies on having accurate descriptions of the energy as a function of atomic coordinates. Here we outline a new paradigm for deriving energy functions of hyperdimensional molecular systems, which involves generating data for low-dimensional systems in virtual reality (VR) to then efficiently train atomic neural networks (ANNs). This generates high quality data for specific areas of interest within the hyperdimensional space that characterizes a molecule's potential energy surface (PES). We demonstrate the utility of this approach by gathering data within VR to train ANNs on chemical reactions involving fewer than 8 heavy atoms. This strategy enables us to predict the energies of much higher-dimensional systems, e.g. containing nearly 100 atoms. Training on datasets containing only 15K geometries, this approach generates mean absolute errors around 2 kcal/mol. This represents one of the first times that an ANN-PES for a large reactive radical has been generated using such a small dataset. Our results suggest VR enables the intelligent curation of high-quality data, which accelerates the learning process.","url_abs":"http://arxiv.org/abs/2007.02824v1","url_pdf":"http://arxiv.org/pdf/2007.02824v1.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":"training-atomic-neural-networks-using","repo_url":"https://github.com/SilviaAmAm/squalane_paper_si","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"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}