Research map / Probabilistic and scientific modeling / Dynamical systems
Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics
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Measured effects reported in the paper
| What was changed | Where | Measured | Effect |
|---|---|---|---|
| Use Timewarp MCMC proposals with a Metropolis-Hastings correction instead of standard MD | Alanine dipeptide · Alanine dipeptide (AD) | ESS/s: ≈ 7× speed-up over MD | Helped |
| Use transferable Timewarp MCMC proposals with a Metropolis-Hastings correction instead of standard MD | Timewarp MCMC · 2AA test dipeptides | ESS/s: median speed-up factor of about five | Helped |
| Use Timewarp MCMC proposals with a Metropolis-Hastings correction instead of standard MD | Timewarp MCMC · QW | ESS/s: 5 | Helped |
| Use Timewarp MCMC proposals with a Metropolis-Hastings correction instead of standard MD | Timewarp MCMC · HT | ESS/s: 33 | Helped |
| Omit the Metropolis-Hastings correction and accept proposals under an energy cutoff (ablation) | Timewarp · 2AA test dipeptides | ESS/s: median speedup factor of ≈ 600 | Helped |
| Omit the Metropolis-Hastings correction and accept proposals under an energy cutoff (ablation) | Timewarp · 2AA test dipeptides | free-energy accuracy | Hurt |
| Omit the Metropolis-Hastings correction and accept proposals under an energy cutoff (ablation) | Timewarp · 4AA test tetrapeptides | ESS/s: median speedup factor of ≈ 50 | Helped |
| Use Timewarp MCMC with the Metropolis-Hastings correction instead of standard MD | Timewarp MCMC · 4AA test tetrapeptides | ESS/s | Hurt |
| Omit the Metropolis-Hastings correction and use exploration mode (ablation) | Timewarp · 4AA test tetrapeptides | free-energy accuracy | Hurt |
| Omit the Metropolis-Hastings correction and use exploration mode (ablation) | Timewarp · 4AA test tetrapeptides | potential energy distribution agreement with MD | Hurt |
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