wwang2

Coarse-Graining-Auto-encoders

CoarseGrainingVAE

Geometric super-resolution for molecular geometries

ML4MolEng

Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).

GaussianBeamVI

A handy tool to visualize Gaussian beam propagation through lenses

GenerativeCG

Code for paper Generative Coarse-Graining of Molecular Conformations

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

awesome-math

A curated list of awesome mathematics resources

ca2all

simple script which uses modeller to rebuild ca only protein models to all atom structures

geomConvert

A python utility to convert between XYZ and Z-matrix geometries.

ChIRo

Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"

deepbackmap

eng-england

Football data for England (and Wales) incl. English Premier League, The Football League (Championship, League One, League Two), Football Conference etc.

gradlayers

Faster gradient/sensitivities without .backward()

gvp-pytorch

Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure

jarzynski

Simulations based on Jarzynski's inequality for an Advanced Statistical Physics course

molecular-VAE

Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules

neuralCT

Pytorch implement of the paper Neural Canonical Transformation with Symplectic Flows

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

pixelcnn-pytorch

solvatum

Solv@TUM - The Solvation Free Energy Database

the-incredible-pytorch

The Incredible PyTorch: a curated list of tutorials, papers, projects, communities and more relating to PyTorch.

wandb_examples

Example deep learning projects that use wandb's features.

wulffnator

cod===

xyz2mol

Converts an xyz file to an RDKit mol object