Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Conferences, Workshops, Symposiums, and Seminars
  4. Beyond Ensembles: Simulating All-Atom Protein Dynamics in a Learned Latent Space
 
conference paper not in proceedings

Beyond Ensembles: Simulating All-Atom Protein Dynamics in a Learned Latent Space

Sengar, Aditya  
•
Hariri, Ali  
•
Vandergheynst, Pierre  
Show more
September 12, 2025
The Thirty-Ninth Annual Conference on Neural Information Processing Systems

Simulating the long-timescale dynamics of biomolecules is a central challenge in computational science. While enhanced sampling methods can accelerate these simulations, they rely on pre-defined collective variables that are often difficult to identify. A recent generative model, LD-FPG, demonstrated that this problem could be bypassed by learning to sample the static equilibrium ensemble as all-atom deformations from a reference structure, establishing a powerful method for all-atom ensemble generation. However, while this approach successfully captures a system's probable conformations, it does not model the temporal evolution between them. Here we extend LD-FPG with a temporal propagator that operates within the learned latent space and compare three classes: (i) score-guided Langevin dynamics, (ii) Koopman-based linear operators, and (iii) autoregressive neural networks. Within a unified encoder-propagator-decoder framework, we evaluate long-horizon stability, backbone and side-chain ensemble fidelity, and functional free-energy landscapes. Autoregressive neural networks deliver the most robust long rollouts; score-guided Langevin best recovers side-chain thermodynamics when the score is well learned; and Koopman provides an interpretable, lightweight baseline that tends to damp fluctuations. These results clarify the trade-offs among propagators and offer practical guidance for latent-space simulators of all-atom protein dynamics.

  • Files
  • Details
  • Metrics
Loading...
Thumbnail Image
Name

2509.02196v2.pdf

Type

Main Document

Version

Submitted version (Preprint)

Access type

openaccess

License Condition

CC BY

Size

20.41 MB

Format

Adobe PDF

Checksum (MD5)

4bca759f4104d4ca2e79f0ed6d590887

Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés