An official implementation of "Directed Chemical Evolution via Navigating Molecular Encoding Space.", which is a foundational model to bridge the gap between representation learning and generative AI models in drug discovery.
☆44Sep 17, 2026Updated last month
Alternatives and similar repositories for Ouroboros
Users that are interested in Ouroboros are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆73Jul 20, 2025Updated last year
- ☆26Oct 24, 2026Updated 2 weeks ago
- PhenoModel: A multimodal phenotypic drug design foundation model for discovering novel potential inhibitors of multiple cancer cells☆15Oct 6, 2025Updated last year
- Synthetic Accessibility via Fragment Assembly Generation☆24Jul 3, 2026Updated 4 months ago
- A generative AI framework for 3D molecular generation and data-driven molecular design in computational chemistry.☆18Updated this week
- 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.
- ☆44Mar 26, 2025Updated last year
- Research repository for diffusion based structure based drug design☆31Mar 12, 2025Updated last year
- Collection of papers for Molecular Representation using AI☆39Feb 21, 2026Updated 8 months ago
- From Millions to Hits: A Practical HTVS Workflow☆19Sep 6, 2026Updated 2 months ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆44Sep 25, 2023Updated 3 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆37May 23, 2024Updated 2 years ago
- Adaptive checkpointing with specialization☆11Jul 9, 2025Updated last year
- AI-native molecular docking framework unified with site binding, conformation sampling and scoring☆21Oct 14, 2026Updated 3 weeks ago
- Code for the paper "NovoMolGen: Rethinking Molecular Language Model Pretraining"☆28Jan 18, 2026Updated 9 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- ☆28Jun 29, 2025Updated last year
- Molecular Reinforcement Learning☆14Mar 29, 2023Updated 3 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated 2 years ago
- Official implementation of SketchMol.☆35Feb 14, 2025Updated last year
- ☆32Oct 29, 2023Updated 3 years ago
- A Unified GPU-Accelerated Platform for High-Throughput Structure-Based, Ligand-Based, and Synergistic Hybrid Virtual Screening☆31Feb 24, 2026Updated 8 months ago
- Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with Mo…☆44Sep 22, 2026Updated last month
- TarPass, a benchmark for target-aware de novo molecular generation.☆16Sep 23, 2026Updated last month
- 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.
- NPGPT: Natural Product-Like Compound Generation with GPT-based Chemical Language Models☆15Sep 5, 2025Updated last year
- ☆13Sep 11, 2025Updated last year
- A package to prepare SMILES databases (Protonation, neutralization, tautomers,..)☆52Updated this week
- ☆16Mar 27, 2026Updated 7 months ago
- 🧬 A Genetic Algorithm for Navigating Synthesizable Molecular Spaces (ICLR 2026)☆16Apr 1, 2026Updated 7 months ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆42Jun 6, 2025Updated last year
- KERMT is a pretrained graph neural network model for molecular property prediction.☆105Sep 15, 2026Updated last month
- ☆17May 14, 2022Updated 4 years ago
- Molecular Descriptors with Actively Identified Subsets☆18Aug 25, 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.
- Official repository for the review article "Modeling protein–ligand interactions for drug discovery in the era of deep learning."☆63Jun 23, 2026Updated 4 months ago
- ☆43Jul 8, 2023Updated 3 years ago
- ☆71Mar 16, 2025Updated last year
- ☆11Aug 29, 2025Updated last year
- Machine learning accelerated docking screens☆71Jan 20, 2025Updated last year
- COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…☆69Updated this week
- PDD: Awesome Phenotypic Drug Discovery☆41Oct 17, 2025Updated last year