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v0.1.0 - Initial Differentiable Biophysics Release

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@elkins elkins released this 24 May 01:41
· 105 commits to main since this release
v0.1.0
1090711

馃殌 Initial Release of DiffBiophys

DiffBiophys is a high-performance Python library for differentiable biophysical modeling in JAX.

Key Features:

  • Differentiable Geometry: Chain reconstruction via NeRF, backbone torsions, and Kabsch superposition.
  • Differentiable NMR:
    • RDC calculation and Saupe tensor fitting.
    • Karplus 3J-couplings.
    • Secondary structure-dependent Chemical Shifts (CA).
    • Johnson-Bovey Ring Current shifts.
  • Differentiable SAXS: Hardware-accelerated Debye formula with Hydration Shell (solvent subtraction) correction.
  • Ensemble Support: Native support for population-weighted averages across conformational ensembles.

Showcase:

Check out the examples/diff_biophys_showcase.ipynb for a complete demonstration of gradient-based structure refinement against multiple biophysical objectives.

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