Generative Tensorial Reinforcement Learning (GENTRL) model
☆639Jul 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☆991Jul 8, 2024Updated 2 years ago
- Molecular Generation for Desired Transcriptome Changes with Adversarial Autoencoders☆54Jul 17, 2026Updated 2 months ago
- Deep Reinforcement Learning for de-novo Drug Design☆373Dec 8, 2021Updated 4 years ago
- Benchmarks for generative chemistry☆534Feb 11, 2024Updated 2 years ago
- Generative Tensorial Reinforcement Learning (GENTRL) model☆12Oct 25, 2019Updated 6 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.
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 5 years ago
- Fréchet ChemNet Distance on PyTorch☆53Mar 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»☆65Jun 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)☆566Dec 1, 2022Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆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 10 months ago
- Open Drug Discovery Toolkit☆472Updated this week
- ☆140Nov 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
- 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.
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆561Mar 24, 2023Updated 3 years ago
- Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.☆117Dec 26, 2022Updated 3 years ago
- ☆124Jan 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☆281Oct 1, 2026Updated last week
- 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☆7,048Aug 20, 2026Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆302Jun 3, 2026Updated 4 months 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.
- 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…☆250Apr 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