ReaSyn is a model for predicting a molecule's synthesis pathway, reaction steps from building blocks to final product(s), using an encoder-decoder Transformer and a Chain-of-Reaction (CoR) notation.
☆83Jan 11, 2026Updated 2 months ago
Alternatives and similar repositories for ReaSyn
Users that are interested in ReaSyn are comparing it to the libraries listed below
Sorting:
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆26Dec 5, 2025Updated 3 months ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 11 months ago
- RNAPro is a state-of-the-art RNA 3D folding model developed in collaboration with the hosts and winners of the Stanford RNA 3D Folding Ka…☆71Jan 17, 2026Updated 2 months ago
- SableBind is an open-source framework dedicated to predicting protein-ligand binding affinity☆13Feb 6, 2025Updated last year
- Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)☆30Apr 2, 2025Updated 11 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Feb 25, 2026Updated 3 weeks ago
- Official code repository for the paper titled "Efficient Molecular Conformer Generation with SO(3) Averaged Flow-Matching and Reflow" (IC…☆14Jan 8, 2026Updated 2 months ago
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆240Updated this week
- ParametrizANI - Fast, Accurate and Free Dihedral Parametrization in the Cloud with TorchANI☆22Jul 28, 2025Updated 7 months ago
- ☆55Feb 27, 2026Updated 3 weeks ago
- Code for running BinderFlow☆64Nov 21, 2025Updated 4 months ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 6 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆47Jan 28, 2026Updated last month
- cuik-molmaker is a specialized package designed for molecular featurization, converting chemical structures into formats that can be effe…☆28Nov 5, 2025Updated 4 months ago
- ☆23Jan 1, 2026Updated 2 months ago
- A Multi-Task Generative model for Structure-Based Drug Design☆60Updated this week
- GenMol is a generative AI model for creating novel molecules. It utilizes masked discrete diffusion and fragment-based generation to crea…☆163Jan 14, 2026Updated 2 months ago
- ☆11Nov 22, 2024Updated last year
- Deep learning tools for peptide substrate prediction and generation☆41Nov 20, 2025Updated 4 months ago
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆16Jun 19, 2025Updated 9 months ago
- AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…☆55Oct 7, 2025Updated 5 months ago
- Official Implementation of CompassDock☆21Feb 13, 2026Updated last month
- ☆59Feb 17, 2026Updated last month
- ECloudGen: Leverage Quantum Physics to Scale Chemical Space for Structure-based Molecular Design☆19Feb 27, 2025Updated last year
- A GFlowNet with a chemical synthesis action space.☆123Jan 31, 2025Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆21Feb 20, 2025Updated last year
- ☆49Nov 19, 2025Updated 4 months ago
- ☆11Mar 28, 2024Updated last year
- Code for deep learning guided design of dynamic proteins☆32Jul 16, 2024Updated last year
- A Python framework for the rapid modeling of glycans☆18Oct 13, 2025Updated 5 months ago
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆31Nov 11, 2025Updated 4 months ago
- ☆11Aug 13, 2025Updated 7 months ago
- ⛰️ PrexSyn: Efficient and Programmable Exploration of Synthesizable Chemical Space☆43Mar 14, 2026Updated last week
- DualBind is a 3D structure-based deep learning model with a dual-loss framework for accurate and fast protein-ligand binding affinity pre…☆15Oct 21, 2025Updated 5 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Dec 24, 2025Updated 2 months ago
- ☆64Nov 7, 2025Updated 4 months ago
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.☆31Mar 14, 2026Updated last week
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆75Mar 27, 2025Updated 11 months ago