Jaroslaw Granda's repositories
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
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
tgan
The implementation of Temporal Generative Adversarial Nets with Singular Value Clipping
ts_gen
Generate 3D transition state geometries with GNNs