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Search results for graph molecule
graph
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molecule
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32 search results found
Dgl Lifesci
⭐
558
Python package for graph neural networks in chemistry and biology
Megnet
⭐
444
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
Drkg
⭐
372
A knowledge graph and a set of tools for drug repurposing
Graphinvent
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312
Graph neural networks for molecular design.
Rl_graph_generation
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216
Constrained Graph Variational Autoencoder
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203
Sample code for Constrained Graph Variational Autoencoders
Moleculargnn_smiles
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182
The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules.
Eagcn
⭐
181
Multi-View Spectral Graph Convolution with Consistent Edge Attention for Molecular Modeling
Espaloma
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181
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
Moleculargraph.jl
⭐
177
Graph-based molecule modeling toolkit for cheminformatics
Hgraph2graph
⭐
151
Hierarchical Generation of Molecular Graphs using Structural Motifs
Gnn Lspe
⭐
114
Source code for GNN-LSPE (Graph Neural Networks with Learnable Structural and Positional Representations), ICLR 2022
Gcnn_keras
⭐
94
Graph convolutions in Keras with TensorFlow, PyTorch or Jax.
Neuralogic
⭐
84
Deep relational learning through differentiable logic programming.
Molecule_generator
⭐
70
Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)
3dinfomax
⭐
64
Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
Molecules
⭐
64
chemical graph theory library for JavaScript
Xyz2graph
⭐
58
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
Cypher.js
⭐
49
Cypher graph database for Javascript
Graph Nvp
⭐
44
GraphNVP: An Invertible Flow Model for Generating Molecular Graphs
Keras Neural Graph Fingerprint
⭐
41
Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015
Megan
⭐
37
Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"
3dgcn
⭐
29
Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation
Molassembler
⭐
28
Chemoinformatics toolkit with support for inorganic molecules
Ccgnet
⭐
24
C Sgen
⭐
23
A PyTorch implementation of "Molecule Property Prediction based on Spatial Graph Embedding"
Ggl
⭐
16
Graph Grammar Library
Molecule Attention Transformer
⭐
15
Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules
Cigin
⭐
14
AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules
Moflow
⭐
13
MoFlow: an invertible flow model for generating molecular graphs
Graph_convolutional_nn_molecule_maker
⭐
13
A Graph Neural Network (Geometric machine learning) for molecular generation
Gimlet
⭐
12
Graph Inference on MoLEcular Topology
Chemski
⭐
12
Purely local graph rewrite system for the SKI combinator calculus, in chemlambda style.
Dracon
⭐
10
Vabene
⭐
9
A Python library for automatically making valid molecular graphs.
Chemlambda Hask
⭐
9
A set of tools for building graph rewriting systems and more specifically, working with the chemlambda rewrite model of computation.
Graph Clasification By Computer Vision
⭐
7
Classicalgsg
⭐
7
A new logP predictor method using GSG and NNs
Nagl
⭐
6
A playground for applying graph convolutional networks to molecules.
Ggm
⭐
6
graph generative model for molecule
Msgnet
⭐
5
Tensorflow implementation of message passing neural networks for molecules and materials
Gchemol
⭐
5
Graph based CHEMical Object Library (legacy)
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