njchoma / DGAPN
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:
- This repository implements Distilled Graph Attention Policy Network (DGAPN), a curiosity-driven reinforcement learning model to generate …☆9Updated 2 months ago
- Inverse Reinforcement Learning-based Structural Evolution of Small Molecules☆9Updated 2 years ago
- RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-Gra…☆74Updated 2 years ago
- Efficient Learning of Non-Autoregressive Graph Variational Autoencoders for Molecular Graph Generation☆40Updated 4 years ago
- Comparing graph representations for molecular features prediction☆24Updated last year
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆78Updated 2 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 3 years ago
- Bayesian MPNNs for Molecular Property Prediction☆27Updated 4 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆35Updated 3 years ago
- Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm☆71Updated last year
- ☆54Updated 3 years ago
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆39Updated 5 months ago
- ☆10Updated 4 years ago
- Interpreting graph convolutional filters of target prediction network☆48Updated 6 years ago
- Materials for KDD2023 tutorial: Knowledge-augmented Graph Machine Learning for Drug Discovery: from Precision to Interpretability☆21Updated last year
- Implementation of "Learning Deep Generative Models"☆13Updated 5 years ago
- Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)☆19Updated 2 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆52Updated last year
- Repository for Autobahn: Automorphism Based Graph Neural Networks☆29Updated 3 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆30Updated 2 years ago
- ☆9Updated 2 years ago
- A collection of deep reinforcement learning-based & GFlowNet drug molecule generators focused on generation of molecules using Graphs/SEL…☆11Updated 2 years ago
- Efficient Learning of Message Passing Neural Networks for Molecular Property Production☆18Updated 5 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Bi-Level Graph Neural Networks for Drug-Drug Interaction Prediction. ICML 2020 Graph Representation Learning and Beyond (GRL+) Workshop☆30Updated 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
- ☆58Updated 3 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆28Updated 3 years ago
- Code for "Lipophilicity Prediction with Multitask Learning and Molecular Substructures Representation" paper. Machine Learning for Molecu…☆32Updated 3 years ago
- Official PyTorch implementation of "Molecular Representation Learning via Heterogeneous Motif Graph Neural Networks"☆36Updated 2 years ago