Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with MolGenBench
☆32Aug 2, 2026Updated last week
Alternatives and similar repositories for MolGenBench
Users that are interested in MolGenBench are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A universal structure-directed lead optimization☆77Jan 30, 2026Updated 6 months ago
- ☆39Jun 30, 2024Updated 2 years ago
- ☆41Jun 24, 2024Updated 2 years ago
- [ICML 25'] Compositional Flows for 3D Molecule and Synthesis Pathway Co-design☆19Dec 1, 2025Updated 8 months ago
- ☆20Dec 5, 2024Updated last year
- 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.
- Official repository for MolCRAFT series☆159Oct 27, 2025Updated 9 months ago
- ☆16Dec 14, 2023Updated 2 years ago
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆19Feb 23, 2024Updated 2 years ago
- ☆18May 16, 2026Updated 2 months ago
- ☆21May 28, 2025Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆94Mar 31, 2026Updated 4 months ago
- Official code repository of < CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph >☆328Sep 14, 2025Updated 10 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆30Jun 30, 2025Updated last year
- ☆40Feb 20, 2026Updated 5 months 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.
- ☆34Mar 11, 2023Updated 3 years ago
- When you face some problem in drug discovery, just delete☆13Aug 3, 2024Updated 2 years ago
- ☆19Oct 26, 2024Updated last year
- unimol_tools: a easy-use & auto-ml molecule property prediction tool☆33Jul 16, 2026Updated 3 weeks ago
- A web-based novel drug design platform for up-to-date bioisosteric replacement☆29May 13, 2026Updated 2 months ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆255Sep 29, 2025Updated 10 months ago
- Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.☆62Mar 30, 2026Updated 4 months ago
- A collection of AWESOME things about LLM-Centric-Molecular-Discovery.☆26May 20, 2025Updated last year
- Boltzina: Efficient and Accurate Virtual Screening via Docking-Guided Binding Prediction with Boltz-2☆100May 16, 2026Updated 2 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆42Mar 26, 2025Updated last year
- Fragment-based Molecular Expansion☆28Jan 11, 2024Updated 2 years ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆20Dec 22, 2024Updated last year
- ☆14Mar 31, 2026Updated 4 months ago
- SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction☆17Feb 17, 2025Updated last year
- ☆80Feb 17, 2026Updated 5 months ago
- ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.☆31Jul 17, 2026Updated 3 weeks ago
- Implementation of “Bridging 3D Molecular Structures and Artificial Intelligence by a Conformation Description Language”☆34Jun 12, 2026Updated last month
- ☆66Nov 28, 2023Updated 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.
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆50Jun 5, 2026Updated 2 months ago
- Code for the paper "NovoMolGen: Rethinking Molecular Language Model Pretraining"☆27Jan 18, 2026Updated 6 months ago
- PhoreGen: Pharmacophore-Oriented 3D Molecular Generation towards Efficient Feature-Customized Drug Discovery https://www.nature.com/artic…☆40Jan 26, 2026Updated 6 months ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆41Jun 6, 2025Updated last year
- PoseX: A Molecular Docking Benchmark☆83Mar 23, 2026Updated 4 months ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆214Apr 26, 2026Updated 3 months ago
- GenMol is a generative AI model for creating novel molecules. It utilizes masked discrete diffusion and fragment-based generation to crea…☆197Jan 14, 2026Updated 6 months ago