{"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/online-change-point-detection-in-molecular","title":"Online Change Point Detection in Molecular Dynamics With Optical Random Features","arxiv_id":"2006.08697","date":"2020-06-15","proceeding":null,"authors":["Amélie Chatelain","Giuseppe Luca Tommasone","Laurent Daudet","Iacopo Poli"],"abstract":"Proteins are made of atoms constantly fluctuating, but can occasionally undergo large-scale changes. Such transitions are of biological interest, linking the structure of a protein to its function with a cell. Atomic-level simulations, such as Molecular Dynamics (MD), are used to study these events. However, molecular dynamics simulations produce time series with multiple observables, while changes often only affect a few of them. Therefore, detecting conformational changes has proven to be challenging for most change-point detection algorithms. In this work, we focus on the identification of such events given many noisy observables. In particular, we show that the No-prior-Knowledge Exponential Weighted Moving Average (NEWMA) algorithm can be used along optical hardware to successfully identify these changes in real-time. Our method does not need to distinguish between the background of a protein and the protein itself. For larger simulations, it is faster than using traditional silicon hardware and has a lower memory footprint. This technique may enhance the sampling of the conformational space of molecules. It may also be used to detect change-points in other sequential data with a large number of features.","url_abs":"https://arxiv.org/abs/2006.08697v2","url_pdf":"https://arxiv.org/pdf/2006.08697v2.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":"online-change-point-detection-in-molecular","repo_url":"https://github.com/lightonai/newma-md","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"none","reach":null}],"tasks":[{"task_slug":"change-point-detection","task_name":"Change Point Detection"},{"task_slug":"time-series-1","task_name":"Time Series"},{"task_slug":"time-series","task_name":"Time Series Analysis"}],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}