lhirschfeld / ChempropUncertaintyQuantificationLinks
Message Passing Neural Networks for Molecule Property Prediction
☆24Updated 5 years ago
Alternatives and similar repositories for ChempropUncertaintyQuantification
Users that are interested in ChempropUncertaintyQuantification are comparing it to the libraries listed below
Sorting:
- Yet another ML method comparison☆16Updated 2 years ago
- ☆19Updated 2 years ago
- ☆21Updated 2 years ago
- ☆21Updated 4 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- Graph-based generative model☆24Updated 6 years ago
- ☆27Updated last year
- Synthetic Bayesian Classification☆43Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 7 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- ☆45Updated 4 years ago
- ☆24Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆11Updated 5 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆22Updated 2 years ago
- Deep learning for compound price prediction☆19Updated 9 months ago
- ☆12Updated 4 years ago
- ☆37Updated 4 years ago
- Evolutionary algorithm for the optimization of molecular properties☆56Updated 3 weeks ago
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆18Updated 2 years ago
- metallocage construction and binding affinity calculations☆14Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆24Updated 11 months ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆45Updated last year
- ☆29Updated last year
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆20Updated 2 years ago
- ☆30Updated 2 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 7 months ago
- ☆26Updated last year
- ☆73Updated 2 years ago