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:
- Comparing graph representations for molecular features prediction☆24Updated last year
- RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-Gra…☆76Updated 2 years ago
- Inverse Reinforcement Learning-based Structural Evolution of Small Molecules☆9Updated 2 years ago
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆79Updated 2 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆30Updated 4 years ago
- Bayesian MPNNs for Molecular Property Prediction☆27Updated 4 years ago
- CH485 - Artificial Intelligence and Chemistry☆14Updated 5 years ago
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆39Updated 7 months ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆28Updated 4 years ago
- Implementation of GEFA: Early Fusion Approach in Drug-Target Affinity Prediction☆21Updated 4 years ago
- Interpreting graph convolutional filters of target prediction network☆48Updated 6 years ago
- Molecular Dynamic Graph Neural Network☆19Updated 3 years ago
- ☆11Updated 3 years ago
- Efficient Learning of Non-Autoregressive Graph Variational Autoencoders for Molecular Graph Generation☆40Updated 4 years ago
- ☆10Updated 4 years ago
- Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm☆72Updated 2 years ago
- ☆58Updated 4 years ago
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆19Updated 2 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆35Updated 3 years ago
- Uncertainty quantification of molecular property prediction using Bayesian deep learning☆45Updated 6 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Updated 4 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 2 years ago
- Reinforcement Learning for Molecular Design Guided by Quantum Mechanics☆127Updated last year
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆30Updated 2 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)☆17Updated 2 years ago
- ☆17Updated 2 years ago
- Misc. codes for DGL practice☆9Updated 5 years ago
- Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)☆20Updated 2 years ago
- Novel molecules generation with LSTM☆17Updated 4 years ago