Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
☆970Jul 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☆518Feb 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☆335Jul 20, 2021Updated 4 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆435Jun 28, 2022Updated 3 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- 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 5 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☆843May 17, 2025Updated last year
- 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☆2,365Apr 24, 2026Updated 3 weeks ago
- ☆424Apr 18, 2022Updated 4 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.
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆741Nov 26, 2023Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆401Nov 16, 2023Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆203Feb 12, 2023Updated 3 years ago
- The official sources for the RDKit library☆3,431Updated this week
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆6,746Mar 2, 2026Updated 2 months ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆170Sep 29, 2022Updated 3 years ago
- Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science☆1,244Jul 13, 2025Updated 10 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
- 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 "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☆237Mar 10, 2023Updated 3 years ago
- A deep learning framework for molecular docking☆915Feb 26, 2026Updated 2 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆279Oct 26, 2024Updated last year
- Fréchet ChemNet Distance on PyTorch☆54Mar 22, 2019Updated 7 years ago
- 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
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆235Apr 21, 2026Updated last month
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆494Oct 27, 2024Updated last year
- Mol-CycleGAN - a generative model for molecular optimization☆77Feb 6, 2019Updated 7 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.
- Open Drug Discovery Toolkit☆461Dec 13, 2022Updated 3 years ago
- A powerful and flexible machine learning platform for drug discovery☆1,576Aug 12, 2024Updated last year
- ☆178Apr 22, 2022Updated 4 years ago
- Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology☆222Jul 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☆836Apr 13, 2026Updated last month
- The official implementation of the Molecule Attention Transformer.☆253Apr 1, 2020Updated 6 years ago