Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
☆966Jul 8, 2024Updated last year
Alternatives and similar repositories for moses
Users that are interested in moses are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Benchmarks for generative chemistry☆515Feb 11, 2024Updated 2 years ago
- Generative Tensorial Reinforcement Learning (GENTRL) model☆638Jul 25, 2024Updated last year
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆557Dec 1, 2022Updated 3 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆333Jul 20, 2021Updated 4 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆436Jun 28, 2022Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆190Dec 5, 2025Updated 4 months ago
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆557Mar 24, 2023Updated 3 years ago
- ☆373May 24, 2025Updated 11 months ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆839May 17, 2025Updated 11 months ago
- Deep Reinforcement Learning for de-novo Drug Design☆368Dec 8, 2021Updated 4 years ago
- Baselines models for GuacaMol benchmarks☆144Feb 16, 2024Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,347Apr 24, 2026Updated last week
- ☆421Apr 18, 2022Updated 4 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.
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆739Nov 26, 2023Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆398Nov 16, 2023Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆202Feb 12, 2023Updated 3 years ago
- The official sources for the RDKit library☆3,405Apr 24, 2026Updated last week
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆6,697Mar 2, 2026Updated last month
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆170Sep 29, 2022Updated 3 years ago
- Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science☆1,235Jul 13, 2025Updated 9 months ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆322Jan 4, 2024Updated 2 years ago
- ☆170Jul 15, 2023Updated 2 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.
- 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 generative models of 3D grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- A deep learning framework for molecular docking☆901Feb 26, 2026Updated 2 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆278Oct 26, 2024Updated last year
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆195Jan 27, 2022Updated 4 years ago
- Fréchet ChemNet Distance on PyTorch☆54Mar 22, 2019Updated 7 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆232Apr 21, 2026Updated last week
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆490Oct 27, 2024Updated last year
- Mol-CycleGAN - a generative model for molecular optimization☆77Feb 6, 2019Updated 7 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Open Drug Discovery Toolkit☆461Dec 13, 2022Updated 3 years ago
- A powerful and flexible machine learning platform for drug discovery☆1,575Aug 12, 2024Updated last year
- ☆178Apr 22, 2022Updated 4 years ago
- Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology☆220Jul 6, 2023Updated 2 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆248Apr 13, 2023Updated 3 years ago
- A tool for retrosynthetic planning☆822Apr 13, 2026Updated 2 weeks ago
- The official implementation of the Molecule Attention Transformer.☆252Apr 1, 2020Updated 6 years ago