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:
- ☆14Updated last year
- ☆27Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- Yet another ML method comparison☆16Updated 2 years ago
- ☆14Updated 2 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆22Updated 2 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- ☆14Updated 3 years ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- ☆16Updated 2 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated 2 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- Hierarchical template correction for chemical reactions☆14Updated 9 months ago
- ErtlFunctionalGroupsFinder for CDK☆18Updated last year
- ☆29Updated last year
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆18Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- ☆12Updated 4 years ago
- ☆11Updated last year
- ☆23Updated 3 years ago
- ☆28Updated last year
- Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…☆12Updated 2 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago