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autode

automated reaction profile generation

avatar2

Python core of avatar²

chemts

Molecule Design using Monte Carlo Tree Search with Neural Rollout

data_for_chem

Data for our paper "Chemical Reaction Practicality Judgment via Deep Symbol Artificial Intelligence"

deep-drug-coder

Deep Drug Coder: A TensorFlow2.0 heteroencoder for molecular encoding and de novo generation

deepmind-research

This repository contains implementations and illustrative code to accompany DeepMind publications

fcd

Fréchet ChemNet Distance: A quality measure for generative models for molecules

gcn

Implementation of Graph Convolutional Networks in TensorFlow

gentrl

Generative Tensorial Reinforcement Learning (GENTRL) model

megan

Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"

mgenerators-failure-modes

Shows some of the ways molecule generation and optimization can go wrong

model_search

morfeus

A Python package for calculating molecular features

nips17-rexgen

Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)

pgportfolio

PGPortfolio: Policy Gradient Portfolio, the source code of "A Deep Reinforcement Learning Framework for the Financial Portfolio Management Problem"(https://arxiv.org/pdf/1706.10059.pdf).

rxnpredict

Predicting reaction performance using machine learning

smina-docking-benchmark

tgan

The implementation of Temporal Generative Adversarial Nets with Singular Value Clipping

ts_gen

Generate 3D transition state geometries with GNNs