juanniwu / t-SMILESLinks
☆33Updated last month
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☆53Updated 2 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆66Updated last month
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated 11 months ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆33Updated 2 months ago
- ☆27Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- Augmented Memory and Beam Enumeration implementation☆24Updated 11 months ago
- ☆41Updated last year
- ☆32Updated 2 years ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆14Updated last month
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆32Updated last year
- ☆22Updated last year
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆31Updated last year
- ☆24Updated 2 years ago
- ☆24Updated 11 months ago
- ☆55Updated 2 years ago
- ☆26Updated 2 years 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 5 months ago
- ☆45Updated 3 weeks ago
- ☆25Updated 5 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- ☆38Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆42Updated this week
- ☆11Updated 7 months ago
- ☆33Updated 6 months ago
- ☆25Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆16Updated 3 months ago