njchoma / DGAPNLinks
This repository implements Distilled Graph Attention Policy Networks (DGAPNs), a curiosity-driven reinforcement learning model to generate novel graph-structured chemical representations.
☆21Updated 3 years ago
Alternatives and similar repositories for DGAPN
Users that are interested in DGAPN are comparing it to the libraries listed below
Sorting:
- RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-Gra…☆77Updated 2 years ago
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆81Updated 2 years ago
- Comparing graph representations for molecular features prediction☆24Updated 2 years ago
- Uncertainty quantification of molecular property prediction using Bayesian deep learning☆45Updated 6 years ago
- Bayesian MPNNs for Molecular Property Prediction☆28Updated 4 years ago
- ☆11Updated 5 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆52Updated 2 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆35Updated 3 years ago
- Modified Pytorch Lightning implementation of paper:-https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-019-0407-y☆10Updated 4 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆107Updated 3 years ago
- Efficient Learning of Message Passing Neural Networks for Molecular Property Production☆18Updated 5 years ago
- Reinforcement Learning for Molecular Design Guided by Quantum Mechanics☆126Updated 2 years ago
- Efficient Learning of Non-Autoregressive Graph Variational Autoencoders for Molecular Graph Generation☆41Updated 5 years ago
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆39Updated 9 months ago
- Scripts for running lsc model on other datasets☆13Updated 6 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆20Updated 3 years ago
- ☆58Updated 4 years ago
- Heterogeneous Molecular Graph Neural Network☆28Updated 5 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 3 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Updated 4 years ago
- ☆68Updated 3 years ago
- Novel molecules generation with LSTM☆18Updated 5 years ago
- ☆25Updated 4 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆30Updated 4 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Updated 6 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆46Updated 4 years ago
- Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm☆72Updated 2 years ago
- Recent application of graph neural network in drug discovery☆10Updated 5 years ago