{"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/molecular-energy-learning-using-alternative","title":"Molecular Energy Learning Using Alternative Blackbox Matrix-Matrix Multiplication Algorithm for Exact Gaussian Process","arxiv_id":"2109.09817","date":"2021-09-20","proceeding":"NeurIPS Workshop AI4Scien 2021 12","authors":["Jiace Sun","Lixue Cheng","Thomas F. Miller III"],"abstract":"We present an application of the blackbox matrix-matrix multiplication (BBMM) algorithm to scale up the Gaussian Process (GP) training of molecular energies in the molecular-orbital based machine learning (MOB-ML) framework. An alternative implementation of BBMM (AltBBMM) is also proposed to train more efficiently (over four-fold speedup) with the same accuracy and transferability as the original BBMM implementation. The training of MOB-ML was limited to 220 molecules, and BBMM and AltBBMM scale the training of MOB-ML up by over 30 times to 6500 molecules (more than a million pair energies). The accuracy and transferability of both algorithms are examined on the benchmark datasets of organic molecules with 7 and 13 heavy atoms. These lower-scaling implementations of the GP preserve the state-of-the-art learning efficiency in the low-data regime while extending it to the large-data regime with better accuracy than other available machine learning works on molecular energies.","url_abs":"https://arxiv.org/abs/2109.09817v1","url_pdf":"https://arxiv.org/pdf/2109.09817v1.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":"molecular-energy-learning-using-alternative","repo_url":"https://github.com/susyustc/bbmm","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"none","reach":null},{"paper_slug":"molecular-energy-learning-using-alternative","repo_url":"https://github.com/susyustc/kagpr","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"none","reach":{"status":"ok"}}],"tasks":[{"task_slug":"machine-learning","task_name":"BIG-bench Machine Learning"}],"methods":[{"method_slug":"gaussian-process","method_name":"Gaussian Process"}],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}