aspuru-guzik-group / assessing_mol_prediction_confidence
https://arxiv.org/abs/2102.11439
☆20Updated 3 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
- ☆18Updated 2 years ago
- Quick and dirty protonation☆16Updated 2 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago
- ☆29Updated last year
- ☆15Updated 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…☆52Updated 9 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Standalone charge assignment from Espaloma framework.☆38Updated 7 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆36Updated last year
- fast functionalisation of molecules☆36Updated 3 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆72Updated 10 months ago
- Synthesis generative model☆36Updated last year
- Synthetic Bayesian Classification☆40Updated 4 years ago
- Computational Chemistry☆22Updated 4 months ago
- AIMNet-NSE model☆42Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 10 months ago
- A Python toolbox to work with molecular similarity☆37Updated 6 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆32Updated 2 years ago
- Generate 3D transition state geometries with GNNs☆13Updated 4 years ago
- Automated reaction discovery and dataset generation with the growing string method☆17Updated 5 years ago
- Repository for Chemical Perception Sampling Tools☆19Updated 6 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- Yet another ML method comparison☆17Updated 2 years ago
- A Python package for data-mining the QM9 dataset☆14Updated 2 months ago
- ☆43Updated 3 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆43Updated 3 years ago
- Dynamic pharmacophore modeling of molecular interactions☆34Updated 9 months ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆19Updated last year