🧬 DiffBiophys: Differentiable Biophysics Kernels

DiffBiophys is the foundational engine for the Differentiable Biophysics suite. It provides high-performance JAX kernels for back-calculating experimental observables from atomic coordinates.

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🧪 For Structural Biologists

• Comprehensive Kernels: Includes validated models for NMR (Chemical Shifts, RDCs, Karplus, Ring Currents), SAXS (Debye formula, Hydration shells), and CD.
• Physical Accuracy: Every kernel is benchmarked against standard non-differentiable packages like SHIFTX2 and CRYSOL.

🤖 For Machine Learning Geeks

• Pure JAX: Every function is end-to-end differentiable and JIT-compilable.
• Plug-and-Play Losses: Easily integrate SAXS or NMR constraints as loss terms in your PyTorch or JAX molecular models.

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🚀 Supported Kernels

• NMR: Chemical Shifts (Coil, Secondary Structure, Ring Currents), RDCs (Saupe Tensor), J-Couplings (Karplus).
• SAXS: Debye Equation, Hydration Shells, Rg calculation.
• Geometry: Differentiable NeRF (Kinematics), Kabsch Alignment, PBC utilities.

📦 Installation

pip install diff-biophys

📜 License

Distributed under the MIT License. See LICENSE for more information.