{"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/machine-learning-prediction-of-accurate","title":"Machine Learning Prediction of Accurate Atomization Energies of Organic Molecules from Low-Fidelity Quantum Chemical Calculations","arxiv_id":"1906.03233","date":"2019-06-07","proceeding":null,"authors":["Logan Ward","Ben Blaiszik","Ian Foster","Rajeev S. Assary","Badri Narayanan","Larry Curtiss"],"abstract":"Recent studies illustrate how machine learning (ML) can be used to bypass a core challenge of molecular modeling: the tradeoff between accuracy and computational cost. Here, we assess multiple ML approaches for predicting the atomization energy of organic molecules. Our resulting models learn the difference between low-fidelity, B3LYP, and high-accuracy, G4MP2, atomization energies, and predict the G4MP2 atomization energy to 0.005 eV (mean absolute error) for molecules with less than 9 heavy atoms and 0.012 eV for a small set of molecules with between 10 and 14 heavy atoms. Our two best models, which have different accuracy/speed tradeoffs, enable the efficient prediction of G4MP2-level energies for large molecules and are available through a simple web interface.","url_abs":"https://arxiv.org/abs/1906.03233v1","url_pdf":"https://arxiv.org/pdf/1906.03233v1.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":"machine-learning-prediction-of-accurate","repo_url":"https://github.com/globus-labs/g4mp2-atomization-energy","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"none","reach":null}],"tasks":[{"task_slug":"machine-learning","task_name":"BIG-bench Machine Learning"}],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}