Stars
NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model
A generative model for programmable protein design
High-performance automatic differentiation of LLVM and MLIR.
Benchmark set for relative free energy calculations.
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
High-performance operations for neural network potentials
[ARCHIVED] Cooperative primitives for CUDA C++. See https://github.com/NVIDIA/cccl
An automated framework for generating optimized partial charges for molecules
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Neural networks for cryo-EM reconstruction
experiments with Bayesian calibration of implicit solvent models
Experiments with expanded ensembles to explore chemical space
An OpenMM plugin implementing the AGBNP implicit solvent model
Challenge details, inputs, and results for the SAMPL7 series of challenges
WebGL accelerated JavaScript molecular graphics library
Differentiable, Hardware Accelerated, Molecular Dynamics
Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more
Probabilistic reasoning and statistical analysis in TensorFlow
⚡️Optimizing einsum functions in NumPy, Tensorflow, Dask, and more with contraction order optimization.
Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)