Generative Tensorial Reinforcement Learning (GENTRL) model
☆638Jul 25, 2024Updated 2 years ago
Alternatives and similar repositories for GENTRL
Users that are interested in GENTRL are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆988Jul 8, 2024Updated 2 years ago
- Molecular Generation for Desired Transcriptome Changes with Adversarial Autoencoders☆54Jul 17, 2026Updated last month
- Deep Reinforcement Learning for de-novo Drug Design☆373Dec 8, 2021Updated 4 years ago
- Benchmarks for generative chemistry☆531Feb 11, 2024Updated 2 years ago
- Generative Tensorial Reinforcement Learning (GENTRL) model☆12Oct 25, 2019Updated 6 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 5 years ago
- Fréchet ChemNet Distance on PyTorch☆54Mar 22, 2019Updated 7 years ago
- 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
- ☆42Nov 10, 2020Updated 5 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Jun 22, 2021Updated 5 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 6 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆109Mar 20, 2022Updated 4 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆565Dec 1, 2022Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆180Apr 22, 2022Updated 4 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆192Dec 5, 2025Updated 8 months ago
- Open Drug Discovery Toolkit☆470Dec 13, 2022Updated 3 years ago
- ☆138Nov 6, 2022Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆76Feb 6, 2019Updated 7 years ago
- Novel molecules from a reference shape!☆83Jan 30, 2024Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- ☆377May 24, 2025Updated last year
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 6 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆560Mar 24, 2023Updated 3 years ago
- Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.☆117Dec 26, 2022Updated 3 years ago
- ☆122Jan 20, 2021Updated 5 years ago
- Deep generative models of voxel grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆280Oct 26, 2024Updated last year
- 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
- Baselines models for GuacaMol benchmarks☆145Feb 16, 2024Updated 2 years ago
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆6,967Aug 20, 2026Updated last week
- A package to identify matched molecular pairs and use them to predict property changes.☆300Jun 3, 2026Updated 2 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Speed virtual screening by 50X☆100Mar 24, 2023Updated 3 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆249Apr 13, 2023Updated 3 years ago
- ☆429Apr 18, 2022Updated 4 years ago
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆168Apr 7, 2023Updated 3 years ago
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆753Nov 26, 2023Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆202Jan 27, 2022Updated 4 years ago