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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

chiro

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

coarse-graining-auto-encoders

coarsegrainingvae

Geometric super-resolution for molecular geometries

deepbackmap

eng-england

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

gaussianbeamvi

A handy tool to visualize Gaussian beam propagation through lenses

generativecg

Code for paper Generative Coarse-Graining of Molecular Conformations

geomconvert

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

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

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.

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.

thermo-notes

my notes on stat mech and thermodynamics

wandb_examples

Example deep learning projects that use wandb's features.

wulffnator

cod===

xyz2mol

Converts an xyz file to an RDKit mol object