Skip to content

Implement optional Jax backend #152

@mtessmer

Description

@mtessmer

Currently, chiLife uses numba as a cross-platform jit compiler to improve performance for computationally expensive tasks. Unfortunately, these numba jitted functions can not be easily used with any auto differentiation packages, which would enhance several modeling procedures, particularly bifunctional rotamer modeling, and minimization. Adding an optional Jax backend would allow for auto differentiation of many computationally demanding procedures, enhancing the performance of gradient-dependent functions. Computational efficiency would be maintained through XLA compilation and Jax would even allow for improved computational performance by utilization of GPU acceleration when available.

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions