ccchai1

g2g_optimization

graph-to-graph translation using hierarchical graph structure with iterations

hgraph2graph

Hierarchical Generation of Molecular Graphs using Structural Motifs

gpusimilarity

A Cuda/Thrust implementation of fingerprint similarity searching

PyDTI

PyBioMed

machine learning, molecular descriptor

PyDTI

ray

Ray is a unified framework for scaling AI and Python applications. Ray consists of a core distributed runtime and a set of AI Libraries for accelerating ML workloads.

ORGANIC

Code repo for optimizing distributions of molecules.

rec-system-for-drug-response

Interpretable deep recommender system model for prediction of kinase inhibitor efficacy across cancer cell lines

qiskit-optimization

Quantum Optimization

qiskit-hackathon-korea-22

qiskit-tutorials

A collection of Jupyter notebooks showing how to use the Qiskit SDK

GeoMol

MolD_pipeline

chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

ligdream

Novel molecules from a reference shape!

FastJTNNpy3

AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)

ligdream

Novel molecules from a reference shape!

SelfOrganizingMap-SOM

Pytorch implementation of Self-Organizing Map(SOM). Use MNIST dataset as a demo.

DILBERT

quantum

Hybrid Quantum-Classical Machine Learning in TensorFlow

Q3

Symbolic quantum simulation framework in Wolfram Language for quantum information systems, quantum many-body systems, and quantum spin systems.

trDesign

trRosetta for protein design

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

m1-machine-learning-test

Code for testing various M1 Chip benchmarks with TensorFlow.

rdkit

The official sources for the RDKit library

REINVENT

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

QuantumPlaybook

A compilation of the Mathematica(R) demonstrations including those in "A Quantum Computation Workbook".

mol_reliable_gnn

Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'