Pinned Repositories
NeuralForceField
Neural Network Force Field based on PyTorch
mdgrad
Pytorch differentiable molecular dynamics
Coarse-Graining-Auto-encoders
CoarseGrainingVAE
Geometric super-resolution for molecular geometries
GaussianBeamVI
A handy tool to visualize Gaussian beam propagation through lenses
GenerativeCG
Code for paper Generative Coarse-Graining of Molecular Conformations
ML4MolEng
Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).
mlcov
Everyone was simulating epidemic spread back then, I was too
mldl-md-dynamics
A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
thermo-notes
my notes on stat mech and thermodynamics
wwang2's Repositories
wwang2/Coarse-Graining-Auto-encoders
wwang2/CoarseGrainingVAE
Geometric super-resolution for molecular geometries
wwang2/ML4MolEng
Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).
wwang2/GaussianBeamVI
A handy tool to visualize Gaussian beam propagation through lenses
wwang2/GenerativeCG
Code for paper Generative Coarse-Graining of Molecular Conformations
wwang2/mlcov
Everyone was simulating epidemic spread back then, I was too
wwang2/mldl-md-dynamics
A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
wwang2/thermo-notes
my notes on stat mech and thermodynamics
wwang2/awesome-math
A curated list of awesome mathematics resources
wwang2/ca2all
simple script which uses modeller to rebuild ca only protein models to all atom structures
wwang2/geomConvert
A python utility to convert between XYZ and Z-matrix geometries.
wwang2/ChIRo
Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"
wwang2/deepbackmap
wwang2/eng-england
Football data for England (and Wales) incl. English Premier League, The Football League (Championship, League One, League Two), Football Conference etc.
wwang2/gradlayers
Faster gradient/sensitivities without .backward()
wwang2/gvp-pytorch
Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure
wwang2/jarzynski
Simulations based on Jarzynski's inequality for an Advanced Statistical Physics course
wwang2/molecular-VAE
Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules
wwang2/neuralCT
Pytorch implement of the paper Neural Canonical Transformation with Symplectic Flows
wwang2/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
wwang2/pixelcnn-pytorch
wwang2/solvatum
Solv@TUM - The Solvation Free Energy Database
wwang2/the-incredible-pytorch
The Incredible PyTorch: a curated list of tutorials, papers, projects, communities and more relating to PyTorch.
wwang2/wandb_examples
Example deep learning projects that use wandb's features.
wwang2/wulffnator
cod===
wwang2/xyz2mol
Converts an xyz file to an RDKit mol object