wenhao-gao / synformerLinks
☆70Updated 11 months ago
Alternatives and similar repositories for synformer
Users that are interested in synformer are comparing it to the libraries listed below
Sorting:
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated 3 weeks ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated last month
- ☆61Updated 2 years ago
- ☆58Updated 5 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆57Updated last week
- Diffusion-based molecule conformer generation☆45Updated last year
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆29Updated 2 months ago
- ☆39Updated 2 years ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆68Updated 6 months ago
- ☆60Updated 6 months ago
- Code for "RGFN: Synthesizable Molecular Generation Using GFlowNets" (NeurIPS 2024)☆26Updated 6 months ago
- ☆39Updated 8 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- Open-source tool for synthons-based library design.☆84Updated 11 months ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆35Updated 3 years ago
- The official repository of Uni-pKa☆89Updated 8 months ago
- graph generative model for molecule☆40Updated 6 years ago
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆21Updated 4 months ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆83Updated 5 months ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- ☆64Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 months ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- ☆77Updated 2 years ago
- A GFlowNet with a chemical synthesis action space.☆103Updated 10 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 7 months ago