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algorithms

A collection of algorithms and data structures

awesome-causality

Resources related to causality

awesome-datascience

:memo: An awesome Data Science repository to learn and apply for real world problems.

blitz-bayesian-deep-learning

A simple and extensible library to create Bayesian Neural Network layers on PyTorch.

chembl_structure_pipeline

ChEMBL database structure pipelines

chemprop

Message Passing Neural Networks for Molecule Property Prediction

consurf

Evolutionary conservation estimation of residues or nucleotides

cs-video-courses

List of Computer Science courses with video lectures.

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

dvc

🦉Data Version Control | Git for Data & Models

fast_gicp

A collection of GICP-based fast point cloud registration algorithms

fcmlcode

feature-selection-for-machine-learning

Methods with examples for Feature Selection during Pre-processing in Machine Learning.

fenchel-young-losses

Probabilistic classification in PyTorch/TensorFlow/scikit-learn with Fenchel-Young losses

gnnpapers

Must-read papers on graph neural networks (GNN)

graphblas

SuiteSparse:GraphBLAS: graph algorithms in the language of linear algebra. To use the production version, be sure to use the (default) STABLE branch. Code development is on the (non-default) MASTER branch. See also the tagged releases.

hpc-shell-tuos-training-cluster

HPC Carpentry shell lesson, customised for the University of Sheffield's training HPC cluster

icml18-jtnn

Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)

ilearn

iLearn, a Python Toolkit and Web Server Integrating the Functionality of Feature Calculation, Extraction, Clustering, Feature Selection, Feature Normalization, Dimension Reduction and Model Construction for Classification, Best Model Selection, Ensemble Learning and Result Visualization for DNA, RNA and Protein Sequences.

linkpred

Easy link prediction tool

machine-learning-for-proteins

Listing of papers about machine learning for proteins.

molan

Data analytics for molecular solids melting points

notes

Course notes

ogb

Benchmark datasets, data loaders, and evaluators for graph machine learning

oop_and_design_patterns

open-source-cs

Video discussing this curriculum:

opensourcemolecularmodeling.github.io

Catalog of Open Source Molecular Modeling Projects

py-causal

pymde

Minimum-distortion embedding with PyTorch

pytorchzerotoall

Simple PyTorch Tutorials Zero to ALL!