larsbratholm

pytorch-lightning

Pretrain, finetune and deploy AI models on multiple GPUs, TPUs with zero code changes.

horovod

Distributed training framework for TensorFlow, Keras, PyTorch, and Apache MXNet.

dask

Parallel computing with task scheduling

optuna

A hyperparameter optimization framework

autokeras

AutoML library for deep learning

sktime

A unified framework for machine learning with time series

generative-models

Collection of generative models, e.g. GAN, VAE in Pytorch and Tensorflow.

cvxpy

A Python-embedded modeling language for convex optimization problems.

noise-suppression-for-voice

Noise suppression plugin based on Xiph's RNNoise

CapsNet-Tensorflow

A Tensorflow implementation of CapsNet(Capsules Net) in paper Dynamic Routing Between Capsules

hummingbird

Hummingbird compiles trained ML models into tensor computation for faster inference.

ENAS-pytorch

PyTorch implementation of "Efficient Neural Architecture Search via Parameters Sharing"

Bayesian-Modelling-in-Python

A python tutorial on bayesian modeling techniques (PyMC3)

enas

TensorFlow Code for paper "Efficient Neural Architecture Search via Parameter Sharing"

chainer-chemistry

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

rmsd

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

Cornell-MOE

A Python library for the state-of-the-art Bayesian optimization algorithms, with the core implemented in C++.

htmd

HTMD: Programming Environment for Molecular Discovery

qml

QML: Quantum Machine Learning

tuthpc

Tutorial on "Efficient Python for High-Performance Computing"

pygmmis

Gaussian mixture model for incomplete (missing or truncated) and noisy data

osprey

🦅Hyperparameter optimization for machine learning pipelines 🦅

ppqm

Enable cheminformatics and quantum chemistry

ppft

distributed and parallel Python

meld

Modeling with limited data

ThermodynamicAnalyticsToolkit

Sampling-based approach to analyse neural networks using TensorFlow

pepytools

MolBot

Recurrent Neural Networks for Drug Discovery

bubbleplot

Bubble charts

bxde

A collection of scripts for molecular dynamics simulations with BXD in energy space in 2D and 3D systems.