chgaul

maltose

Machine Learning Tailoring Organic Semiconductors

MachineLearning_AcceptorDonor

Code allows the use of different machine learning methods to predict efficiency of organic photovoltaics using different descriptors

megnet

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

Multires-Graph-Transformer

Multiresolution Graph Transformers and Wavelet Positional Encoding for Learning Hierarchical Structures https://arxiv.org/pdf/2302.08647.pdf

OPEP

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

chgaul/Multires-Graph-Transformer

Multiresolution Graph Transformers and Wavelet Positional Encoding for Learning Hierarchical Structures https://arxiv.org/pdf/2302.08647.pdf

chgaul/OPEP

chgaul/MachineLearning_AcceptorDonor

Code allows the use of different machine learning methods to predict efficiency of organic photovoltaics using different descriptors

chgaul/maltose

Machine Learning Tailoring Organic Semiconductors

chgaul/megnet

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

chgaul/schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems