aspuru-guzik-group / assessing_mol_prediction_confidenceLinks
https://arxiv.org/abs/2102.11439
☆20Updated 4 years ago
Alternatives and similar repositories for assessing_mol_prediction_confidence
Users that are interested in assessing_mol_prediction_confidence are comparing it to the libraries listed below
Sorting:
- Synthetic Bayesian Classification☆43Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- ☆19Updated 2 years ago
- ☆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
- Synthesis generative model☆44Updated 2 months ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 3 years ago
- Graph-based generative model☆25Updated 6 years ago
- Standalone charge assignment from Espaloma framework.☆39Updated 11 months ago
- fast functionalisation of molecules☆36Updated 3 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 6 months ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- ☆16Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- ☆44Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Yet another ML method comparison☆16Updated 2 years ago
- ☆37Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- Computational Chemistry☆22Updated 8 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆76Updated last month
- ☆45Updated 4 years ago
- Repository for Chemical Perception Sampling Tools☆20Updated 10 months ago
- ☆14Updated 8 months ago
- Quick and dirty protonation☆16Updated 3 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- ☆28Updated last year
- Tautomer ratios in solution☆25Updated 3 years ago