A single model for all your molecular design tasks
☆185Sep 17, 2025Updated 10 months ago
Alternatives and similar repositories for safe
Users that are interested in safe are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Machine Learning dataset splitting for life sciences.☆38Jul 3, 2024Updated 2 years ago
- molfeat - the hub for all your molecular featurizers☆231May 27, 2025Updated last year
- LillyMol Public Code☆17Updated this week
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆241Apr 21, 2026Updated 3 months ago
- Molecular filtering for drug discovery.☆75May 19, 2025Updated last year
- 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.
- Molecular Processing Made Easy.☆542May 20, 2026Updated 2 months ago
- Graphium: Scaling molecular GNNs to infinity.☆245May 6, 2025Updated last year
- GenMol is a generative AI model for creating novel molecules. It utilizes masked discrete diffusion and fragment-based generation to crea…☆189Jan 14, 2026Updated 6 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆31Jun 9, 2026Updated last month
- Simple, lightweight package for genetic algorithms on molecules☆67Nov 3, 2024Updated last year
- Repository of Quantum Datasets Publicly Available☆65Jun 19, 2025Updated last year
- A foundational package for molecular predictive modelling☆97Oct 16, 2024Updated last year
- Molecular Out-Of-Distribution☆41Apr 16, 2025Updated last year
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆820Jun 22, 2026Updated 3 weeks 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.
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆265Jul 9, 2026Updated last week
- Open-source tool for synthons-based library design.☆89Jan 8, 2025Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆280Oct 26, 2024Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆292Jun 3, 2026Updated last month
- BitBIRCH clustering algorithm☆130Oct 21, 2025Updated 9 months ago
- Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)☆31Apr 2, 2025Updated last year
- Codebase of paper "Structure Language Models for Protein Conformation Generation" (ICLR'25)☆85May 27, 2026Updated last month
- ☆39Nov 27, 2024Updated last year
- ☆100Aug 23, 2024Updated last year
- 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.
- A python package for chemical space visualization.☆155Jun 1, 2026Updated last month
- CReM: chemically reasonable mutations framework☆275Jul 9, 2026Updated last week
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆390Apr 17, 2024Updated 2 years ago
- LillyMol Public Code☆137Aug 28, 2025Updated 10 months ago
- ☆16Jun 23, 2025Updated last year
- ☆21May 28, 2025Updated last year
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆856May 17, 2025Updated last year
- ☆39Jun 24, 2024Updated 2 years ago
- List of Molecular and Material design using Generative AI and Deep Learning☆945Updated this week
- 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.
- ☆108Jul 11, 2024Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,405Updated this week
- lwreg is a lightweight registration system for chemical registration and data storage.☆90Feb 9, 2026Updated 5 months ago
- A collection of cheminformatics utility functions for use with marimo notebooks☆20Jan 11, 2026Updated 6 months ago
- Chemprop benchmarking scripts and data for v1☆34Jun 4, 2024Updated 2 years ago
- Explainer for black box models that predict molecule properties☆354Apr 1, 2026Updated 3 months ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago