MolecularAI / SMILES-RL
☆14Updated 6 months ago
Related projects ⓘ
Alternatives and complementary repositories for SMILES-RL
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆26Updated last month
- ☆21Updated 2 years ago
- ☆23Updated 7 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆30Updated 9 months ago
- ☆28Updated 2 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 3 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆32Updated 10 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆45Updated 8 months ago
- ☆28Updated last week
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Updated last year
- Sample-efficient Generative Molecular Design using Memory Manipulation☆25Updated last month
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆28Updated 3 weeks ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆11Updated 11 months ago
- ☆44Updated 4 years ago
- Implementation of MolSearch paper☆22Updated last year
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆26Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆40Updated 4 months ago
- ☆16Updated last year
- ☆37Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆66Updated 10 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆24Updated last year
- Chemical reaction data cleaning☆30Updated 2 years ago
- ☆26Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆29Updated 3 years ago
- ☆56Updated 8 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆31Updated last year
- Augmented Memory and Beam Enumeration implementation☆21Updated 5 months ago
- ☆21Updated last year