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8 search results found

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

Graphchem ⭐ 24

Graph-based machine learning for chemical property prediction

QSPR-based machine learning for fuel property prediction

Tf_metadynamics ⭐ 8

Using neural networks for enhanced sampling in computational biophysics

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