A Learning Framework for Atomic-Level Polymer Structure Generation.

ABSTRACT: Synthetic polymeric materials underpin fundamental technologies in the energy, electronics, consumer goods, and medical sectors, yet their development still suffers from prolonged design timelines. Although polymer informatics tools have supported speedup, polymer simulation protocols continue to face significant challenges in the on-demand generation of realistic 3D atomic structures that respect the conformational diversity of polymers. Generative algorithms for 3D structures of inorganic crystals, biopolymers, and small molecules exist, but have not addressed synthetic polymers because of challenges in representation and data set constraints. In this work, we introduce polyGen, a generative model designed specifically for 3D polymer structures that operates from minimal inputs such as t

SUBMITTER: Jain A 

PROVIDER: S-EPMC12461786 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature