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alms

Active Learning Molecular Simulation Platform.

chem-graph-kernel-machine

Machine Learning using marginalized graph kernel for chemical molecules.

chemicalx

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

chemprop

Message Passing Neural Networks for Molecule Property Prediction

cpp_head

head files used in c++ projects

descriptastorus

Descriptor computation(chemistry) and (optional) storage for machine learning

dotfiles

configuration files.

graph-attribution

Codebase for Evaluating Attribution for Graph Neural Networks.

graphgps

Recipe for a General, Powerful, Scalable Graph Transformer

grover

This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data

hes

result of HES

high-entropy-spinel

A database and machine learning model for high entropy spinel.

md_analysis

Molecular Dynamics Trajectory Analysis

mgktools

Package for marginalized graph kernel.

molalkit

Benchmark for molecular active learning.

molclr

Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.

molecular_ml

machine learning for chemical compounds

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.

molecules-enumerate

molgpka

The graph-convolutional neural network for pka prediction

mstools

nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

pytorch_geometric

Graph Neural Network Library for PyTorch

quantumdeepfield_molecule

Quantum deep field for molecule

rdchiral

Wrapper for RDKit's RunReactants to improve stereochemistry handling

redunet

reinvent4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

rexgen_direct

Template-free prediction of organic reaction outcomes

rogi

Measures of roughness for molecular property landscapes

rxntools

Python package for handling chemical reactions based on RDKit.