SupraTITO: Transferable Generative Molecular Dynamics for Supramolecular Systems
Read the original on arXiv Machine Learning →SupraTITO is a transferable generative molecular dynamics framework designed for supramolecular systems, specifically peptide self‑assembly. It learns implicit transfer operators conditioned on peptide sequence, molecular topology, and periodic geometry, enabling the propagation of configurations over time intervals far longer than a single MD step. On a dipeptide benchmark, SupraTITO generalizes to unseen sequences, accurately reproduces sequence‑dependent structures and dynamics, and maintains molecular integrity over long rollouts, outperforming direct ensemble prediction models.
Machine-generated by The Flow from the publisher's headline and feed description — not written or checked by a human. The full article lives at arXiv Machine Learning.