gscalia / chemprop
Message Passing Neural Networks for Molecule Property Prediction
☆11Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for chemprop
- ☆23Updated 6 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 4 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆20Updated 3 years ago
- ☆15Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 6 months ago
- ☆16Updated 2 years ago
- ☆13Updated 10 months ago
- Yet another ML method comparison☆17Updated last year
- ☆22Updated 3 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated last year
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 2 years ago
- ☆12Updated 4 years ago
- Modeling Tanimoto distributions for RDKit☆16Updated 4 years ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆20Updated 2 years ago
- A deep reinforcement learning library for conformer generation.☆18Updated 6 months ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆12Updated 2 years ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆23Updated last year
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆21Updated 3 months ago
- Shape-based alignment of molecules using 3D point-based representation☆18Updated 8 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆17Updated last year
- ☆21Updated 5 months ago
- ☆12Updated 5 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆30Updated 8 months ago
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- Hierarchical template correction for chemical reactions☆14Updated 3 months ago
- ☆28Updated last year
- ☆21Updated 3 years ago
- ☆12Updated 6 years ago