# DyneTrion: A Spatio-temporally Coherent Generative Emulator for Protein Dynamics Across Timescales

arXiv: https://arxiv.org/abs/2607.15309 · HTML: https://mlsanity.com/paper/2607.15309/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 8 of its 41 references that are in the map.
- First posted on arXiv 15 Jul 2026.

## Builds on (most cited first, 8 of 8)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [Generative Modeling by Estimating Gradients of the Data Distribution](https://mlsanity.com/paper/1907.05600/) (2019)
- [SE(3) diffusion model with application to protein backbone generation](https://mlsanity.com/paper/2302.02277/) (2023)
- [AlphaFold Meets Flow Matching for Generating Protein Ensembles](https://mlsanity.com/paper/2402.04845/) (2024)
- [EigenFold: Generative Protein Structure Prediction with Diffusion Models](https://mlsanity.com/paper/2304.02198/) (2023)
- [Generative Modeling of Molecular Dynamics Trajectories](https://mlsanity.com/paper/2409.17808/) (2024)
- [Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling](https://mlsanity.com/paper/2306.03117/) (2023)
- [UniSim: A Unified Simulator for Time-Coarsened Dynamics of Biomolecules](https://mlsanity.com/paper/2506.03157/) (2025)

## Abstract (arXiv)

Proteins function through coordinated motion across multiple spatial and temporal scales, underpinning processes such as ligand binding, allostery, and catalysis. However, accessing long-timescale conformational change through molecular dynamics (MD) simulations remains prohibitively expensive for systematic exploration across diverse systems. Here, we present DyneTrion, a generative protein dynamics emulator that jointly enforces geometric symmetry, structural consistency and temporal coherence within a single framework. DyneTrion uses a tri-attention architecture that integrates invariant point attention (IPA) for SE(3)-robust geometric updates, spatial attention anchored to a reference conformation to preserve structural integrity, and temporal attention to model correlated evolution across time frames. Across 100-ns MD trajectory simulation benchmarks, DyneTrion reproduces MD-derived flexibility, ensemble distributions and interaction observables while maintaining stereochemical validity during extrapolation. To evaluate long time-scale generalization, we introduce dynamicPDB, a dataset of over 10,000 proteins with up to 1-μs all-atom trajectories at 10-ps resolution and accompanying physical annotations. On microsecond trajectories, DyneTrion preserves free-energy landscapes and metastable-state populations, and it supports large conformational propagation in apo-to-holo transitions and fast folders. Together, DyneTrion provides a scalable path from static structure prediction toward time-resolved, ensemble-faithful protein modeling. The code is publicly available at https://github.com/fudan-generative-vision/DyneTrion