Periodic Topological Deep Learning for Polymer Design and Discovery
Polymers underpin applications across energy, healthcare, and materials science, yet their vast chemical space makes systematic discovery challenging. Most machine learning approaches represent polymers as molecular graphs of a single repeating unit, thereby missing both the periodicity of polymer chains and many-body interactions beyond pairwise bonds. We introduce Periodic-TDL, a deep learning framework built on periodic Vietoris-Rips complexes that capture many-body interactions across multiple spatial scales, followed by a hierarchical simplicial message-passing (HSMP) encoder that propagates information from long-range interactions to covalent bonds, yielding representations enriched...
| Authors | Yasharth Yadav, Tze Kwang Gerald Er, Atsushi Goto et al. |
|---|---|
| Primary category | cs.LG |
| Published | 26 May 2026 |
| Last updated at source | 16 August 2026 |
Silytics shows public metadata from arXiv and links to the original. Information may be incomplete or out of date. Last refreshed 17 October 2026. Licenses and terms of the original apply to the work itself. Not financial, legal or professional advice.