molecular-graph

There are 1 repository under molecular-graph topic.

rusty1s / himp-gnn
Hierarchical Inter-Message Passing for Learning on Molecular Graphs
geometric-deep-learning graph-neural-networks graph-pooling junction-tree molecular-graph pytorch
Language:Python 73
zotko / xyz2graph
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
molecular-graph chemistry adjacency-list adjacency-matrix molecule chemoinformatics covalent-radii xyz-files xyz-reader visualization atomic-coordinates plotly 3d-plot networkx jupyter-notebook python atom molecule-visualization xyz molecular-graphs
Language:Python 70
chao1224 / n_gram_graph
N-Gram Graph: Simple Unsupervised Representation for Graphs, NeurIPS'19 (https://arxiv.org/abs/1806.09206)
drug drug-discovery molecular-graph molecule n-gram pretraining n-gram-graph
Language:Python 37
reshalfahsi / molecule-generation-drug-discovery
Small Molecular Graph Generation for Drug Discovery
drug-discovery gan generative-adversarial-network graph-neural-network pytorch-lightning graph-convolutional-network rgcn cheminformatics molecular-graph
Language:Jupyter Notebook 5
quantori / structure-seer
The implementation, training and evaluation of a Structure Seer machine learning model designed for reconstruction of adjacency of a molecular graph from the labelling of its nodes.
cheminformatics graph machine-learning ml molecule graph-convolutional-network molecular-graph molecular-graph-learning molecule-generation nmr-data nmr-spectroscopy
Language:Python 1
klausweinbauer / FGUtils
Utility library to query functional group properties in molecules.
functional-groups molecular-graph rdkit
Language:Python 0
chao1224 / GraphCG
Unsupervised Discovery of Steerable Factors When Graph Deep Generative Models Are Entangled, TMLR 2024
controllable-generation graph molecular-graph molecule point-clouds contrastive-learning editing
nlesc-nano / MATCH
An unofficial redistribution of the Multipurpose Atom-Typer for CHARMM (MATCH) program
force-fields atom-typing molecular-graph partial-charges parameterization chemistry perl
Language:Rich Text Format