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:
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Machine learning predictions of bond dissociation energy☆64Updated last year
- ☆21Updated 2 years ago
- fast functionalisation of molecules☆37Updated 4 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆31Updated 4 months ago
- AIMNet-NSE model☆46Updated last year
- Generate 3D transition state geometries with GNNs☆15Updated 5 years ago
- Graph-based generative model☆25Updated 6 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…☆55Updated last year
- ☆31Updated 2 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Computational Chemistry☆24Updated 4 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆43Updated last month
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Synthesis generative model☆48Updated 6 months ago
- ☆38Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- Mindless molecule generator in a Python package.☆39Updated 4 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 6 months ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- ☆17Updated 4 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 3 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year