Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
☆996Jul 8, 2024Updated 2 years ago
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☆535Feb 11, 2024Updated 2 years ago
- Generative Tensorial Reinforcement Learning (GENTRL) model☆641Jul 25, 2024Updated 2 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆564Dec 1, 2022Updated 3 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 5 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆446Jun 28, 2022Updated 4 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.
- ☆379May 24, 2025Updated last year
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆564Mar 24, 2023Updated 3 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆865May 17, 2025Updated last year
- 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
- Message Passing Neural Networks for Molecule Property Prediction☆2,514Oct 21, 2026Updated last week
- Deep Reinforcement Learning for de-novo Drug Design☆374Dec 8, 2021Updated 4 years ago
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆759Nov 26, 2023Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆145Feb 16, 2024Updated 2 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.
- ☆429Apr 18, 2022Updated 4 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆326Jan 4, 2024Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆414Nov 16, 2023Updated 2 years ago
- The official sources for the RDKit library☆3,652Updated this week
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆245Apr 21, 2026Updated 6 months 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
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆7,110Aug 20, 2026Updated 2 months ago
- ☆180Apr 22, 2022Updated 4 years ago
- A deep learning framework for molecular docking☆1,008Updated this week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago
- Deep generative models of voxel grids for structure-based drug discovery☆239Mar 10, 2023Updated 3 years ago
- ☆178Jul 15, 2023Updated 3 years ago
- Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science☆1,299Jul 13, 2025Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆169Sep 29, 2022Updated 4 years ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆503Oct 27, 2024Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆303Jun 3, 2026Updated 4 months ago
- Fréchet ChemNet Distance on PyTorch☆53Mar 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…☆203Jan 27, 2022Updated 4 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.
- A tool for retrosynthetic planning☆910Apr 13, 2026Updated 6 months ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆359Dec 22, 2022Updated 3 years ago
- Open Drug Discovery Toolkit☆476Oct 4, 2026Updated 3 weeks ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆402Apr 17, 2024Updated 2 years ago
- Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs☆294Oct 25, 2023Updated 3 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆282Oct 1, 2026Updated 3 weeks ago
- Mol-CycleGAN - a generative model for molecular optimization☆76Feb 6, 2019Updated 7 years ago