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9 search results found

Deepmd Kit ⭐ 1,303

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

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

Openchem ⭐ 450

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

Allegro ⭐ 169

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

Variational Autoencoder for Dimensionality Reduction of Time-Series

Molencoder ⭐ 68

Molecular AutoEncoder in PyTorch

Litmatter ⭐ 55

Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.

Neural Network Models For Chemistry ⭐ 26

A collection of Nerual Network Models for chemistry

3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)

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