dominicrufa Goto Github PK
Name: Dominic Rufa
Type: User
Dominic Rufa's Projects
aludel
apophis
aquaregia
diffrax
Numerical differential equation solvers in JAX. Autodifferentiable and GPU-capable.
espaloma
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
interpolani
interpolate between MM and ANI with AIS
jax-md
Differentiable, Hardware Accelerated, Molecular Dynamics
kinope
melange
melange_lite
noneq_switching_experimentation
exploring nonequilibrium switching for molecular systems
noneq_switching_experiments
openmm-ml
High level API for using machine learning models in OpenMM simulations
openmm-torch
OpenMM plugin to define forces with neural networks
openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
particles
Sequential Monte Carlo in python
perses_protein_mutations
a collection of ipython notebooks attempting to resurrect and complete protein mutations.
rf_openmm
rjmc
halide and heterocycle scans with perses RJMC!
sampl6
Challenge inputs, details, and results for the SAMPL6 series of challenges
spoon-knife
This repo is for demonstration purposes only.
sudsotron
test1
vanilla repo for educational purposes
timemachine
Differentiate all the things!
torchani
Accurate Neural Network Potential on PyTorch
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