shiwentao00 / Molecule-RNNLinks
A recurrent neural network (RNN) that generates drug-like molecules for drug discovery.
☆12Updated 3 years ago
Alternatives and similar repositories for Molecule-RNN
Users that are interested in Molecule-RNN are comparing it to the libraries listed below
Sorting:
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆67Updated 4 years ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆24Updated last year
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆33Updated 4 years ago
- ☆24Updated last year
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆107Updated 3 years ago
- Created a RNN with LSTM cells to learn patterns from SMILES Strings, and use them to generate new molecular structures.☆18Updated 6 years ago
- ☆68Updated 3 years ago
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆20Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 4 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆49Updated 3 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆35Updated 3 years ago
- MCMG_V1☆75Updated 2 years ago
- Comparing graph representations for molecular features prediction☆24Updated 2 years ago
- A Transformer Based VAE Architecture for De Novo Molecular Design☆101Updated 3 years ago
- An implementation of the Latent Gan as discribed in the publication [cite]☆63Updated 4 years ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.☆22Updated last year
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- Variational Autoencoder for Molecules☆32Updated 6 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆72Updated 2 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆41Updated 2 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆47Updated 4 years ago
- MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation☆107Updated last year
- Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm☆72Updated 2 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆104Updated 4 years ago
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆81Updated 2 years ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Updated 2 years ago
- ☆93Updated 2 years ago