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oliver's Projects

bgflow icon bgflow

Boltzmann Generators and Normalizing Flows in PyTorch

cspred icon cspred

UCBShift is a program for predicting chemical shifts for backbone atoms and β-carbon of a protein in solution. It utilizes a machine learning module that makes predictions from features extracted from the 3D structures of the proteins.

gromacs icon gromacs

Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.

jax icon jax

Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more

jax-md icon jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

jaxlie icon jaxlie

Rigid transforms via Lie groups, in JAX!

openpathsampling icon openpathsampling

An open source Python framework for transition interface and path sampling calculations.

probability icon probability

Probabilistic reasoning and statistical analysis in TensorFlow

triton icon triton

Development repository for the Triton language and compiler

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