GenMol is a generative AI model for creating novel molecules. It utilizes masked discrete diffusion and fragment-based generation to create valid molecules, which are encoded in the SAFE molecular representation.
☆210Jan 14, 2026Updated 9 months ago
Alternatives and similar repositories for genmol
Users that are interested in genmol 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 high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆281Updated this week
- A single model for all your molecular design tasks☆191Sep 9, 2026Updated last month
- ReaSyn is a model for predicting a molecule's synthesis pathway, reaction steps from building blocks to final product(s), using an encode…☆116Oct 15, 2026Updated 2 weeks ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆891Oct 13, 2026Updated 2 weeks ago
- Code for the paper "NovoMolGen: Rethinking Molecular Language Model Pretraining"☆28Jan 18, 2026Updated 9 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.
- ☆44Mar 26, 2025Updated last year
- KERMT is a pretrained graph neural network model for molecular property prediction.☆105Sep 15, 2026Updated last month
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆23Apr 15, 2026Updated 6 months ago
- MM-PBSA method for GROMACS. For full description, please visit homepage:☆18Aug 1, 2026Updated 2 months ago
- Virtual Medicinal Chemist, SAR reasoning☆44Jun 9, 2026Updated 4 months ago
- Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)☆31Apr 2, 2025Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- A partially latent flow matching model for the joint generation of a protein’s amino acid sequence and full atomistic structure, includin…☆313Sep 23, 2025Updated last year
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆169May 9, 2026Updated 5 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.
- TarPass, a benchmark for target-aware de novo molecular generation.☆16Sep 23, 2026Updated last month
- ☆20Feb 27, 2026Updated 8 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆83Mar 27, 2025Updated last year
- Multi-domain Distribution Learning for De Novo Drug Design☆171Jan 26, 2026Updated 9 months ago
- LLM-driven molecular optimization agent built with LangGraph. Iteratively proposes and refines molecules using configurable oracles and o…☆17Oct 20, 2026Updated last week
- ☆15Dec 13, 2025Updated 10 months ago
- De Novo Drug Design with RNNs and Transformers☆192Oct 15, 2026Updated 2 weeks ago
- PhoreGen: Pharmacophore-Oriented 3D Molecular Generation towards Efficient Feature-Customized Drug Discovery https://www.nature.com/artic…☆42Jan 26, 2026Updated 9 months ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆23Oct 26, 2025Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆20Dec 5, 2025Updated 10 months ago
- Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with Mo…☆42Sep 22, 2026Updated last month
- ☆61May 9, 2025Updated last year
- Plugin for folding sequences directly in PyMOL☆119Aug 4, 2025Updated last year
- A Python package for processing molecules with RDKit in scikit-learn☆230Updated this week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆37Sep 1, 2026Updated last month
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆222Apr 26, 2026Updated 6 months ago
- Official repository for MolCRAFT series☆160Oct 27, 2025Updated last year
- ☆164Sep 24, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A Multi-Task Generative model for Structure-Based Drug Design☆72Oct 12, 2026Updated 2 weeks ago
- ☆12Jul 5, 2024Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆53Sep 27, 2026Updated last month
- 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
- Plausibility checks for generated molecule poses.☆418Oct 3, 2026Updated 3 weeks ago
- Official code implementation of *Towards Unified and Lossless Latent Space for 3D Molecular Latent Diffusion Modeling* (NeurIPS 2025).☆18Nov 5, 2025Updated 11 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆354Feb 22, 2026Updated 8 months ago