Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)
☆38Apr 6, 2026Updated 3 months ago
Alternatives and similar repositories for RxnFlow
Users that are interested in RxnFlow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- [ICML 25'] Compositional Flows for 3D Molecule and Synthesis Pathway Co-design☆19Dec 1, 2025Updated 7 months ago
- ☆88Jan 11, 2025Updated last year
- A GFlowNet with a chemical synthesis action space.☆135Jan 31, 2025Updated last year
- ☆13Oct 9, 2024Updated last year
- QGFN: Controllable Greediness with Action Values - Code☆11May 17, 2024Updated 2 years 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.
- Genetic-guided GFlowNets for Sample Efficient Molecular Optimization (NeurIPS 2024)☆20Nov 14, 2025Updated 8 months ago
- Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)☆31Apr 2, 2025Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- ☆68Mar 11, 2023Updated 3 years ago
- Code Space of SynLlama☆50Apr 11, 2026Updated 3 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆90Jun 17, 2026Updated last month
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆36Mar 19, 2025Updated last year
- ☆10Jul 30, 2024Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆61Feb 24, 2026Updated 5 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆14May 15, 2024Updated 2 years ago
- ☆15Sep 27, 2024Updated last year
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- ☆20May 25, 2026Updated last month
- GFlowNet library specialized for graph & molecular data☆292May 21, 2026Updated 2 months ago
- ☆78Feb 17, 2026Updated 5 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆31Jun 9, 2026Updated last month
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆23Feb 20, 2025Updated last year
- ☆20Dec 5, 2024Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Code for "RGFN: Synthesizable Molecular Generation Using GFlowNets" (NeurIPS 2024)☆30Jun 9, 2025Updated last year
- ☆12Aug 30, 2021Updated 4 years ago
- GraphRXN☆32May 22, 2023Updated 3 years ago
- ☆38May 22, 2024Updated 2 years ago
- Language models for drug discovery using torchrl☆119Apr 12, 2026Updated 3 months ago
- ☆20Jul 3, 2024Updated 2 years ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆169Oct 1, 2024Updated last year
- Efficient 3D molecular generation with flow-matching and Semla☆61Jun 3, 2026Updated last month
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆101Jul 15, 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.
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆32Apr 25, 2025Updated last year
- Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with Mo…☆32May 18, 2026Updated 2 months ago
- Generative AI for designing easily synthesizable small molecule drugs☆228Apr 27, 2026Updated 2 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆241Apr 21, 2026Updated 3 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆93Mar 31, 2026Updated 3 months ago
- ☆27Jun 29, 2025Updated last year
- ☆16Sep 30, 2024Updated last year