biolearning-stadius / chemgrapher-self-rich-labelingLinks
☆16Updated 4 years ago
Alternatives and similar repositories for chemgrapher-self-rich-labeling
Users that are interested in chemgrapher-self-rich-labeling are comparing it to the libraries listed below
Sorting:
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 3 years ago
- The implementation of Modof for Molecule Optimization☆28Updated last year
- Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implement…☆17Updated last year
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- ☆17Updated 2 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Updated 4 years ago
- Molecular SMILE generation with recurrent neural networks☆20Updated last month
- Data and model repository for the ASKCOS application☆16Updated 3 years ago
- ☆16Updated 3 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆51Updated 5 years ago
- graph generative model for molecule☆39Updated 5 years ago
- ☆26Updated last year
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆48Updated 3 years ago
- ☆16Updated 5 years ago
- EC-Conf: An Ultra-fast Diffusion Model for Molecular conformation Generation with Equivariant Consistency☆13Updated last year
- Recent application of graph neural network in drug discovery☆10Updated 5 years ago
- ☆17Updated 2 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Contains results and data from Augmented Transformer article☆38Updated 5 years ago
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆64Updated last year
- ☆14Updated 3 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Updated 7 years ago
- Energy-based modeling of chemical reactions☆31Updated 2 years ago
- ☆21Updated last year
- Implementation of MolSearch paper☆22Updated last year
- ☆25Updated 4 years ago
- ☆18Updated last year
- MCMG_V1☆75Updated 2 years ago