gscalia / chempropLinks
Message Passing Neural Networks for Molecule Property Prediction
☆11Updated 5 years ago
Alternatives and similar repositories for chemprop
Users that are interested in chemprop are comparing it to the libraries listed below
Sorting:
- ☆28Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- ☆16Updated last year
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- ☆12Updated 5 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆31Updated 4 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- ☆16Updated 3 years ago
- ☆15Updated 3 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆23Updated 3 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 3 years ago
- ☆22Updated 4 years ago
- ☆24Updated last year
- ☆23Updated 4 years ago
- Yet another ML method comparison☆16Updated 2 years ago
- ☆20Updated last year
- ErtlFunctionalGroupsFinder for CDK☆18Updated last year
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- ☆23Updated this week
- ☆12Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- ☆12Updated 4 months ago
- ☆14Updated 3 years ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- ☆39Updated 4 years ago
- ☆16Updated 2 years ago