Xiangyan93

MolRep

MolRep: A Deep Representation Learning Library for Molecular Property Prediction

CMPNN

hyperopt

Distributed Asynchronous Hyperparameter Optimization in Python

chemprop

Message Passing Neural Networks for Molecule Property Prediction

icml17_knn

Deriving Neural Architectures from Sequence and Graph Kernels

AIMS_Simu

High-throughput Molecular Simulation (HMS) workflow server

rxnmapper

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).

rexgen_direct

Template-free prediction of organic reaction outcomes

AtomMap

line_profiler

(OLD REPO) Line-by-line profiling for Python - Current repo ->

ASKCOS

Software package for computer aided synthesis planning

reactivity_predictions_substitution

Platforms to predict reactivity for substitution reactions.

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

graph-network-paper-list

Summarize interesting graph network papers. Classified by methods and sorted by years.

SJTUThesis

上海交通大学 LaTeX 论文模板 | Shanghai Jiao Tong University LaTeX Thesis Template

shap

A game theoretic approach to explain the output of any machine learning model.

molan

Data analytics for molecular solids melting points

GAT

Graph Attention Networks (https://arxiv.org/abs/1710.10903)

rxno

Name Reaction Ontology

element-encoder

Autoencoder neural network to compress properties of atomic species into a vector representation

molecularGNN_smiles

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.

rdchiral

Wrapper for RDKit's RunReactants to improve stereochemistry handling

patent-reaction-extraction

Text mining of chemical reactions

il-sim

Cached data from ILThermo database

knovel-nist

Cached data from NIST Thermodynamic database

OpenChem

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

rdkit

The official sources for the RDKit library

pMMF

The pMMF Multiresolution Matrix Factorization Library

GraphDot

GPU-accelerated Marginalized Graph Kernel with customizable node and edge features; Gaussian process regression.

MKA

Multiresolution Kernel Approximation for Gaussian Process Regression