machine-learning
deep-learning
quantum-chemistry
graph-neural-networks
graph-representation-learning
mpnn-model
-
Updated
Sep 6, 2019 - Python
Code and Data for the paper: Molecular Contrastive Learning with Chemical Element Knowledge Graph [AAAI 2022]
SMILES converted into Graphs that contains atomic information, bonding informatics. Graphs considered as input for the NN to Predict Melting Pont of Liquid Crystals (LCs)
Add a description, image, and links to the mpnn-model topic page so that developers can more easily learn about it.
To associate your repository with the mpnn-model topic, visit your repo's landing page and select "manage topics."