Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with MolGenBench
☆35Sep 22, 2026Updated 2 weeks ago
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☆80Jan 30, 2026Updated 8 months ago
- ☆40Jun 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 10 months ago
- ☆21Dec 5, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Official repository for MolCRAFT series☆159Oct 27, 2025Updated 11 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)☆21Feb 23, 2024Updated 2 years ago
- ☆18May 16, 2026Updated 4 months ago
- ☆22Oct 3, 2026Updated last week
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆97Mar 31, 2026Updated 6 months ago
- Official code repository of < CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph >☆329Sep 14, 2025Updated last year
- 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 7 months 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.
- ☆34Mar 11, 2023Updated 3 years ago
- When you face some problem in drug discovery, just delete☆13Aug 3, 2024Updated 2 years ago
- ☆20Oct 26, 2024Updated last year
- unimol_tools: a easy-use & auto-ml molecule property prediction tool☆35Jul 16, 2026Updated 2 months ago
- A web-based novel drug design platform for up-to-date bioisosteric replacement☆30May 13, 2026Updated 4 months ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆257Sep 29, 2025Updated last year
- Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.☆64Mar 30, 2026Updated 6 months ago
- [ACL 2026] A collection of AWESOME things about LLM-Centric-Molecular-Discovery☆27Sep 7, 2026Updated last month
- Boltzina: Efficient and Accurate Virtual Screening via Docking-Guided Binding Prediction with Boltz-2☆101May 16, 2026Updated 4 months 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.
- ☆43Mar 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
- ☆19Mar 31, 2026Updated 6 months ago
- SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction☆17Feb 17, 2025Updated last year
- ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.☆31Sep 26, 2026Updated last week
- Implementation of “Bridging 3D Molecular Structures and Artificial Intelligence by a Conformation Description Language”☆37Sep 4, 2026Updated last month
- ☆86Feb 17, 2026Updated 7 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆52Sep 27, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Code for the paper "NovoMolGen: Rethinking Molecular Language Model Pretraining"☆27Jan 18, 2026Updated 8 months ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆42Jun 6, 2025Updated last year
- PhoreGen: Pharmacophore-Oriented 3D Molecular Generation towards Efficient Feature-Customized Drug Discovery https://www.nature.com/artic…☆41Jan 26, 2026Updated 8 months ago
- PoseX: A Molecular Docking Benchmark☆85Mar 23, 2026Updated 6 months ago
- ☆67Nov 28, 2023Updated 2 years ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆221Apr 26, 2026Updated 5 months ago
- GenMol is a generative AI model for creating novel molecules. It utilizes masked discrete diffusion and fragment-based generation to crea…☆207Jan 14, 2026Updated 8 months ago