juanniwu / t-SMILESLinks
☆34Updated 3 months ago
Alternatives and similar repositories for t-SMILES
Users that are interested in t-SMILES are comparing it to the libraries listed below
Sorting:
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆60Updated 4 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆72Updated this week
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆24Updated last year
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆32Updated last year
- ☆38Updated last year
- ☆44Updated last year
- ☆32Updated 2 years ago
- ☆40Updated 2 years ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆18Updated 8 months ago
- ☆57Updated 2 years ago
- ☆27Updated last year
- ☆56Updated 2 years ago
- ☆23Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆65Updated 7 months ago
- ☆59Updated last year
- ☆36Updated 3 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆32Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆43Updated 3 weeks ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆67Updated 7 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆73Updated 3 weeks ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆63Updated last year
- ☆27Updated 6 months ago
- ☆26Updated 2 years ago
- ☆56Updated last year
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆24Updated 2 months ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆18Updated 6 months ago