Wang-Lin-boop / OuroborosView external linksLinks
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.
☆25Feb 3, 2026Updated 2 weeks ago
Alternatives and similar repositories for Ouroboros
Users that are interested in Ouroboros are comparing it to the libraries listed below
Sorting:
- Molecular Reinforcement Learning☆14Mar 29, 2023Updated 2 years ago
- Official implementation of SketchMol.☆32Feb 14, 2025Updated last year
- ☆12Oct 9, 2024Updated last year
- Python package for InfoAlign☆13Oct 14, 2024Updated last year
- PDD: Awesome Phenotypic Drug Discovery☆39Oct 17, 2025Updated 4 months ago
- Llamole: Multimodal Large Language Models for Inverse Molecular Design with Retrosynthetic Planning☆38Oct 10, 2024Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Jul 20, 2025Updated 6 months ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆43Sep 25, 2023Updated 2 years ago
- Collection of papers for Molecular Representation using AI☆33Nov 16, 2025Updated 3 months ago
- Official implementation of "CellFlux: Simulating Cellular Morphology Changes via Flow Matching" (ICML 2025)☆23Sep 3, 2025Updated 5 months ago
- [EMNLP 2023] ReLM: Leveraging Language Models for Enhanced Chemical Reaction Prediction.☆22Jan 28, 2024Updated 2 years ago
- KERMT is a pretrained graph neural network model for molecular property prediction.☆54Nov 19, 2025Updated 2 months ago
- design pipeline for protein, nucleic acid, and small molecule☆40Updated this week
- Awesome-AI-Virtual-Cell☆168Feb 5, 2026Updated last week
- A universal structure-directed lead optimization☆70Jan 30, 2026Updated 2 weeks ago
- P450Diffusion: A tool for designing P450 sequences based on diffusion model☆26Jul 16, 2024Updated last year
- ☆24Dec 2, 2024Updated last year
- Autoregressive fragment-based diffusion for target-aware ligand design☆32May 23, 2024Updated last year
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆27Oct 15, 2021Updated 4 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆31Mar 24, 2025Updated 10 months ago
- Baseline model for PPB-Affinity benchmark data☆34May 21, 2025Updated 8 months ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 2 months ago
- ☆10May 22, 2024Updated last year
- ☆148Jul 31, 2025Updated 6 months ago
- ☆27Oct 7, 2024Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆40Jun 6, 2025Updated 8 months ago
- ☆40Apr 10, 2025Updated 10 months ago
- COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…☆48Updated this week
- Software package for spin dynamics☆12Feb 10, 2026Updated last week
- POLYGON VAE For de novo Polypharmacology☆42Mar 5, 2025Updated 11 months ago
- A Nextflow pipeline that creates reliable, structure-informed MSAs of thousands of protein sequences which can supplement structural info…☆11Nov 19, 2025Updated 2 months ago
- Synthetic Accessibility via Fragment Assembly Generation☆17Feb 1, 2026Updated 2 weeks ago
- ☆12Mar 28, 2025Updated 10 months ago
- A python package for computer-aid drug design.☆42Nov 21, 2025Updated 2 months ago
- ☆41Mar 26, 2025Updated 10 months ago
- ☆51Mar 24, 2025Updated 10 months ago
- Application of deep generative model discovers novel and diverse functional peptides against microbial resistance☆11Dec 22, 2022Updated 3 years ago
- The MolE pre-training framework to learn general molecular representations from unlabeled structures☆12May 26, 2025Updated 8 months ago
- Build NCCL-Tests and configure SSHD in PyTorch container to help you test NCCL faster!☆13Aug 28, 2025Updated 5 months ago