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aimnet

Atoms In Molecules Neural Network Potential

alchemy_attempt

attempt

ap-net

AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials

attempt

my attempt

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

cnn-text-classification-tf

Convolutional Neural Network for Text Classification in Tensorflow

cormorant

Codebase for Cormorant Neural Networks

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

dimenet

DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules" (NeurIPS-W 2020)

dtnn

Deep Tensor Neural Network

equivariant-benchmark

Benchmarking equivariant neural networks.

file-validation-pipeline

ENCODE / DNA nexus pipeline for file validation

fragvae

Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules

gcnn_keras

Graph convolution with tf.keras

gemnet_pytorch

GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)

gemnet_tf

GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)

hippynn

python library for atomistic machine learning

m3gnet

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

maml

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

megnet

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

mlearn

Benchmark Suite for Machine Learning Interatomic Potentials for Materials

nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

neuralforcefield

Neural Network Force Field based on PyTorch

physnet

Code for training PhysNet models

python_script_1

quip

libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org

scfnn

schnet

SchNet - a deep learning architecture for quantum chemistry

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

sgdml

sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model