{"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/active-learning-of-reactive-bayesian-force","title":"Active learning of reactive Bayesian force fields: Application to heterogeneous hydrogen-platinum catalysis dynamics","arxiv_id":"2106.01949","date":"2021-06-03","proceeding":null,"authors":["Jonathan Vandermause","Yu Xie","Jin Soo Lim","Cameron J. Owen","Boris Kozinsky"],"abstract":"Accurate modeling of chemically reactive systems has traditionally relied on either expensive ab initio approaches or flexible bond-order force fields such as ReaxFF that require considerable time, effort, and expertise to parameterize. Here, we introduce FLARE++, a Bayesian active learning method for training reactive many-body force fields on the fly during molecular dynamics (MD) simulations. During the automated training loop, the predictive uncertainties of a sparse Gaussian process (SGP) force field are evaluated at each timestep of an MD simulation to determine whether additional ab initio data are needed. Once trained, the SGP is mapped onto an equivalent and much faster model that is polynomial in the local environment descriptors and whose prediction cost is independent of the training set size. We apply our method to a canonical reactive system in the field of heterogeneous catalysis, hydrogen splitting and recombination on a platinum (111) surface, obtaining a trained model within three days of wall time that is twice as fast as a recent Pt/H ReaxFF force field and considerably more accurate. Our method is fully open source and is expected to reduce the time and effort required to train fast and accurate reactive force fields for complex systems.","url_abs":"https://arxiv.org/abs/2106.01949v1","url_pdf":"https://arxiv.org/pdf/2106.01949v1.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":"active-learning-of-reactive-bayesian-force","repo_url":"https://github.com/mir-group/flare","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"none","reach":null},{"paper_slug":"active-learning-of-reactive-bayesian-force","repo_url":"https://github.com/mir-group/flare_pp","is_official":1,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"none","reach":{"status":"ok","spdx":"MIT"}}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":"https://app.syntology.ai/?focus=2106.01949","mcp":{"get_harvested_code_for_paper":{"arxiv_id":"2106.01949"}},"developers":"https://syntology.ai/developers","read_at":"2026-09-24T18:15:14+00:00","read_at_is":"when the build read Syntology's graph, not when any sample ran","claim":"Per-sample execution status on synthesized fixtures; not a correctness claim about the paper. 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