MolecularAI / SMILES-RLLinks
☆19Updated 6 months ago
Alternatives and similar repositories for SMILES-RL
Users that are interested in SMILES-RL are comparing it to the libraries listed below
Sorting:
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated last year
- ☆27Updated last year
- Sample-efficient Generative Molecular Design using Memory Manipulation☆66Updated 6 months ago
- Diffusion-based molecule conformer generation☆44Updated last year
- ☆31Updated 3 years ago
- ☆26Updated 3 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated last week
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- ☆64Updated 2 years ago
- ☆68Updated 10 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated last month
- Atom-in-SMILES tokenizer for SMILES strings.☆42Updated last year
- Code Space of SynLlama☆38Updated 3 weeks ago
- ☆56Updated last year
- A simple molecule fragmentation method.☆40Updated 2 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 6 months ago
- ☆94Updated 2 years ago
- ☆40Updated 5 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- ☆23Updated 5 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆34Updated 8 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆54Updated last week
- Mol-Opt: a toolbox for molecular design☆23Updated last year
- ☆24Updated last year
- The official repository of Uni-pKa☆86Updated 8 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆76Updated 3 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆86Updated 3 months ago
- Tools to train synthesis prediction models☆28Updated last year