XuhanLiu / NGFP
PyTorch-based Neural Graph Fingerprint for Organic Molecule Representations
☆27Updated 4 years ago
Alternatives and similar repositories for NGFP:
Users that are interested in NGFP are comparing it to the libraries listed below
- ☆67Updated 4 years ago
- This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep le…☆42Updated 5 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Updated 4 years ago
- graph generative model for molecule☆39Updated 5 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆46Updated 4 years ago
- Junctional Tree Variational Auto-encoder☆22Updated 5 years ago
- a novel DTA predition method using graph neural network☆73Updated last year
- Core code for the paper "A Generative Model For Electron Paths" (https://openreview.net/forum?id=r1x4BnCqKX).☆18Updated 5 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆149Updated 2 years ago
- ☆49Updated 7 years ago
- ☆37Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆69Updated 4 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆29Updated 6 years ago
- InterpretableDTIP☆20Updated 6 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆53Updated 2 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- Three-dimensional force fields fingerprints☆28Updated 3 years ago
- ☆64Updated 3 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆103Updated 3 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- The implementation of Modof for Molecule Optimization☆28Updated last year
- ☆68Updated 2 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆62Updated 3 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆137Updated 6 years ago
- Proof of the concept implementation of smiles2vec paper☆32Updated 5 years ago
- Applying deep neural networks for retrosynthesis tasks☆36Updated 5 years ago
- ☆75Updated last year
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Updated 4 years ago
- Graph-based genetic algorithm☆86Updated 3 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆77Updated 3 years ago