{"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/implicit-transfer-operator-learning-multiple-1","title":"Implicit Transfer Operator Learning: Multiple Time-Resolution Models for Molecular Dynamics","arxiv_id":null,"date":"2023-09-21","proceeding":"NeurIPS 2023 11","authors":[],"abstract":"Computing properties of molecular systems rely on estimating expectations of the (unnormalized) Boltzmann distribution. Molecular dynamics (MD) is a broadly adopted technique to approximate such quantities. However, stable simulations rely on very small integration time-steps ($10^{-15}\\,\\mathrm{s}$), whereas convergence of some moments, e.g. binding free energy or rates, might rely on sampling processes on time-scales as long as $10^{-1}\\, \\mathrm{s}$, and these simulations must be repeated for every molecular system independently. Here, we present Implict Transfer Operator (ITO) Learning, a framework to learn surrogates of the simulation process with multiple time-resolutions. We implement ITO with denoising diffusion probabilistic models with a new SE(3) equivariant architecture and show the resulting models can generate self-consistent stochastic dynamics across multiple time-scales, even when the system is only partially observed. Finally, we present a coarse-grained CG-SE3-ITO model which can quantitatively model all-atom molecular dynamics using only coarse molecular representations. As such, ITO provides an important step towards multiple time- and space-resolution acceleration of MD. Code is available at \\href{https://github.com/olsson-group/ito}{https://github.com/olsson-group/ito}.","url_abs":"https://openreview.net/forum?id=1kZx7JiuA2","url_pdf":"https://openreview.net/pdf?id=1kZx7JiuA2","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":"implicit-transfer-operator-learning-multiple-1","repo_url":"https://github.com/olsson-group/ito","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"pytorch","reach":{"status":"ok","spdx":"MIT"}}],"tasks":[],"methods":[{"method_slug":"diffusion","method_name":"Diffusion"}],"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}