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However, the complex high-dimensional dynamics and interatomic interactions of biological processes pose significant challenge for existing computational techniques. In this paper, we approach this problem for the first time by introducing Deep Signature, a novel computationally tractable framework that characterizes complex dynamics and interatomic interactions based on their evolving trajectories. Specifically, our approach incorporates soft spectral clustering that locally aggregates cooperative dynamics to reduce the size of the system, as well as signature transform that collects iterated integrals to provide a global characterization of the non-smooth interactive dynamics. Theoretical analysis demonstrates that Deep Signature exhibits several desirable properties, including invariance to translation, near invariance to rotation, equivariance to permutation of atomic coordinates, and invariance under time reparameterization. Furthermore, experimental results on three benchmarks of biological processes verify that our approach can achieve superior performance compared to baseline methods.","url_abs":"https://arxiv.org/abs/2410.02847v3","url_pdf":"https://arxiv.org/pdf/2410.02847v3.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":"deep-signature-characterization-of-large","repo_url":"https://github.com/wonderseven/deep-signature","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"pytorch","reach":{"status":"ok","spdx":"MIT"}}],"tasks":[],"methods":[{"method_slug":"spectral-clustering","method_name":"Spectral Clustering"}],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":"https://syntology.ai/paper/2410.02847","atlas_url":"https://app.syntology.ai/?focus=2410.02847","mcp":{"get_harvested_code_for_paper":{"arxiv_id":"2410.02847"}},"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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