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SD is centered around scores, or derivatives of the transition log-probability with respect to the dynamical degrees of freedom. The latter play the same role as force fields in MD but are used in denoising diffusion probability models to generate discrete transitions of the dynamical variables in an SD timestep, which can be orders of magnitude larger than a typical MD timestep. In this work, we construct graph neural network based score dynamics models of realistic molecular systems that are evolved with 10~ps timesteps. We demonstrate the efficacy of score dynamics with case studies of alanine dipeptide and short alkanes in aqueous solution. Both equilibrium predictions derived from the stationary distributions of the conditional probability and kinetic predictions for the transition rates and transition paths are in good agreement with MD. Our current SD implementation is about two orders of magnitude faster than the MD counterpart for the systems studied in this work. Open challenges and possible future remedies to improve score dynamics are also discussed.","url_abs":"https://arxiv.org/abs/2310.01678v4","url_pdf":"https://arxiv.org/pdf/2310.01678v4.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":"score-dynamics-scaling-molecular-dynamics","repo_url":"https://github.com/llnl/graphite","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"pytorch","reach":{"status":"ok","spdx":"NOASSERTION"}}],"tasks":[{"task_slug":"denoising","task_name":"Denoising"},{"task_slug":"graph-neural-network","task_name":"Graph Neural Network"}],"methods":[{"method_slug":"diffusion","method_name":"Diffusion"},{"method_slug":"graph-neural-network","method_name":"Graph Neural Network"}],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":"https://syntology.ai/paper/2310.01678","atlas_url":"https://app.syntology.ai/?focus=2310.01678","mcp":{"get_harvested_code_for_paper":{"arxiv_id":"2310.01678"}},"developers":"https://syntology.ai/developers","read_at":"2026-09-25T09:33:49+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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