Awesome Open Source
Search
Programming Languages
Languages
All Categories
Categories
About

The Top 14 Python Neural Network Chemistry Open Source Projects

Open source projects categorized as Python Neural Network Chemistry
Categories > Science > Chemistry
Categories > Machine Learning > Neural Network
Chemprop ⭐ 1,405
Message Passing Neural Networks for Molecule Property Prediction
total releases 13most recent commit 3 months ago
Chainer Chemistry ⭐ 609
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
most recent commit a year ago
Tensormol ⭐ 190
Tensorflow + Molecules = TensorMol
total releases 1most recent commit 6 years ago
Reinvent4 ⭐ 150
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
most recent commit 3 months ago
Ampl ⭐ 128
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
most recent commit 18 days ago
Ase_ani ⭐ 126
ANI-1 neural net potential with python interface (ASE)
most recent commit 4 years ago
Bayesgrad ⭐ 48
BayesGrad: Explaining Predictions of Graph Convolutional Networks
most recent commit 5 years ago
Graph Nvp ⭐ 44
GraphNVP: An Invertible Flow Model for Generating Molecular Graphs
most recent commit 5 years ago
Mddatasetbuilder ⭐ 34
A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
total releases 27most recent commit 4 months ago
Graph Neural Networks ⭐ 33
Graph Neural Networks for Quantum Chemistry
most recent commit 6 years ago
Aimnet ⭐ 31
Atoms In Molecules Neural Network Potential
most recent commit 4 years ago
Neuralxc ⭐ 24
Implementation of a machine learned density functional
most recent commit a year ago
Chemprop ⭐ 16
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
most recent commit 3 years ago
Kcon ⭐ 5
k-Bags Convolutional Neural Network
most recent commit 5 years ago
The 3 Latest Releases In Python Neural Network Chemistry Open Source Projects
Chemprop ⭐ 1,405
Message Passing Neural Networks for Molecule Property Prediction
total releases 13latest release August 01, 2023most recent commit 3 months ago
Tensormol ⭐ 190
Tensorflow + Molecules = TensorMol
total releases 1latest release November 08, 2017most recent commit 6 years ago
Popular Science Categories
Physics
Genome
Scientific
Medical
Genomics
Sequencing
Molecule
Evolution
Astronomy
Dna
Categories
Privacy | About | Terms | Follow Us On Twitter

Downloads, Dependent Repos, Dependent Packages, Total Releases, Latest Releases data powered by Libraries.io.

Copyright 2018-2024 Awesome Open Source.  All rights reserved.