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:
- Synthesis generative model☆47Updated 4 months ago
- ☆20Updated 2 years ago
- Graph-based generative model☆25Updated 6 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- ☆29Updated last year
- 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
- Mindless molecule generator in a Python package.☆39Updated last month
- fast functionalisation of molecules☆37Updated 3 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Synthetic Bayesian Classification☆45Updated 4 years ago
- Machine learning predictions of bond dissociation energy☆64Updated 11 months ago
- Computational Chemistry☆22Updated last month
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year
- AIMNet-NSE model☆45Updated last year
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- 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"☆84Updated 3 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 3 months ago
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- Δ-QML for medicinal chemistry☆102Updated 3 months ago
- Generate 3D transition state geometries with GNNs☆15Updated 4 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆28Updated last month
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last month
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- ☆37Updated 2 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year