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Gen-COMPAS: Breaking Time Scales with Generative Sampling

Molecular transitions, including protein folding, are notoriously difficult to simulate due to their rarity and the computational demands of enhanced-sampling methods. A new framework called Gen-COMPAS has been introduced, which uses a denoising diffusion probabilistic model to reconstruct transition pathways without predefined collective variables. This approach allows for the identification of…

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Key points

  • Gen-COMPAS uses a denoising diffusion model to reconstruct transition pathways.
  • It identifies transition states without predefined collective variables.
  • Applicable to a range of molecular systems, including a pentameric ion channel.
Read the original at Nature Machine Learning primary source Open source ↗

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