juanniwu / t-SMILES
☆25Updated this week
Related projects ⓘ
Alternatives and complementary repositories for t-SMILES
- ☆33Updated 6 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆40Updated 2 weeks ago
- ☆31Updated 9 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆45Updated 2 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆28Updated 3 weeks ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆30Updated 9 months ago
- ☆48Updated 2 years ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆28Updated 9 months ago
- ☆24Updated 10 months ago
- ☆18Updated this week
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆28Updated 9 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆51Updated 2 weeks ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆26Updated last year
- ☆25Updated 2 years ago
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Updated last year
- ☆56Updated last year
- ☆23Updated 7 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆26Updated last month
- ☆22Updated 5 months ago
- EC-Conf: An Ultra-fast Diffusion Model for Molecular conformation Generation with Equivariant Consistency☆11Updated 7 months ago
- RINGER: Rapid Conformer Generation for Macrocycles with Sequence-Conditioned Internal Coordinate Diffusion☆16Updated 3 months ago
- ☆32Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆34Updated last month
- coming soon☆28Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆40Updated 4 months ago
- source code for deppHop☆33Updated 2 years ago
- A simple molecule fragmentation method.☆30Updated last year
- generative model for drug discovery☆58Updated last year
- Atom-in-SMILES tokenizer for SMILES strings.☆34Updated 3 months ago
- ☆21Updated last year