Hierarchical Inter-Message Passing for Learning on Molecular Graphs
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Updated
Dec 7, 2021 - Python
Hierarchical Inter-Message Passing for Learning on Molecular Graphs
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
N-Gram Graph: Simple Unsupervised Representation for Graphs, NeurIPS'19 (https://arxiv.org/abs/1806.09206)
Small Molecular Graph Generation for Drug Discovery
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.
An unofficial redistribution of the Multipurpose Atom-Typer for CHARMM (MATCH) program
Utility library to query functional group properties in molecules.
Unsupervised Discovery of Steerable Factors When Graph Deep Generative Models Are Entangled, TMLR 2024
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