Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
☆335Jul 20, 2021Updated 5 years ago
Alternatives and similar repositories for REINVENT
Users that are interested in REINVENT are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆376May 24, 2025Updated last year
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Dec 7, 2018Updated 7 years ago
- Deep Reinforcement Learning for de-novo Drug Design☆370Dec 8, 2021Updated 4 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆985Jul 8, 2024Updated 2 years ago
- ☆179Apr 22, 2022Updated 4 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆191Dec 5, 2025Updated 7 months ago
- Graph neural networks for molecular design.☆381Mar 11, 2023Updated 3 years ago
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆559Mar 24, 2023Updated 3 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 5 years ago
- Benchmarks for generative chemistry☆527Feb 11, 2024Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆168Feb 17, 2026Updated 5 months ago
- Baselines models for GuacaMol benchmarks☆145Feb 16, 2024Updated 2 years ago
- ☆42Nov 10, 2020Updated 5 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆564Dec 1, 2022Updated 3 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Descriptor computation(chemistry) and (optional) storage for machine learning☆280Oct 26, 2024Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆170Sep 29, 2022Updated 3 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆441Jun 28, 2022Updated 4 years ago
- Open Drug Discovery Toolkit☆468Dec 13, 2022Updated 3 years ago
- ☆137Nov 6, 2022Updated 3 years ago
- RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-Gra…☆80May 11, 2023Updated 3 years ago
- Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs☆294Oct 25, 2023Updated 2 years ago
- ☆120Jan 20, 2021Updated 5 years ago
- CReM: chemically reasonable mutations framework☆277Jul 9, 2026Updated 2 weeks ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- A package to identify matched molecular pairs and use them to predict property changes.☆293Jun 3, 2026Updated last month
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆249Apr 13, 2023Updated 3 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 6 years ago
- ☆428Apr 18, 2022Updated 4 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆82Apr 13, 2021Updated 5 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology☆220Jul 6, 2023Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,413Updated this week
- ☆22Sep 24, 2022Updated 3 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models☆243Mar 24, 2023Updated 3 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 4 years ago
- 3D molecular fingerprints☆145Feb 4, 2025Updated last year
- Convolutional nets which can take molecular graphs of arbitrary size as input.☆501Jan 23, 2018Updated 8 years ago
- ☆26Dec 4, 2019Updated 6 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- Generative Tensorial Reinforcement Learning (GENTRL) model☆639Jul 25, 2024Updated 2 years ago