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 4 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…☆78Updated 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
- ☆13Updated 3 years ago
- ☆11Updated 5 years ago
- ☆14Updated 4 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆30Updated 4 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 3 years ago
- Molecular Dynamic Graph Neural Network☆20Updated 4 years ago
- Uncertainty quantification of molecular property prediction using Bayesian deep learning☆45Updated 6 years ago
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆20Updated 3 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆36Updated 3 years ago
- ☆25Updated 5 years ago
- Efficient Learning of Message Passing Neural Networks for Molecular Property Production☆18Updated 5 years ago
- Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm☆76Updated 2 years ago
- Materials for KDD2023 tutorial: Knowledge-augmented Graph Machine Learning for Drug Discovery: from Precision to Interpretability☆23Updated 2 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Updated 5 years ago
- ☆58Updated 4 years ago
- Predict binding affinity of ligand-protein complexes using Graph Neural Networks. The model is implemented using PyTorch Geometric and ba…☆11Updated 3 years ago
- Implementation of GEFA: Early Fusion Approach in Drug-Target Affinity Prediction☆22Updated 5 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Updated 5 years ago
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆39Updated last year
- Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)☆20Updated 3 years ago
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆30Updated 7 years ago
- Molecular Structure Generation☆33Updated last year
- ☆31Updated 7 years ago
- coming soon☆28Updated 2 years ago
- ☆10Updated 5 years ago