NREL / alfabet
Machine learning predictions of bond dissociation energy
☆57Updated 5 months ago
Alternatives and similar repositories for alfabet:
Users that are interested in alfabet are comparing it to the libraries listed below
- utilities for calculating bond dissociation energies☆33Updated 2 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆56Updated last year
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Synthetic Bayesian Classification☆40Updated 4 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆76Updated 3 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 10 months ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆35Updated 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
- pythonic interface to virtual screening software☆86Updated last year
- Δ-QML for medicinal chemistry☆98Updated last year
- AIMNet-NSE model☆42Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆32Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆73Updated last year
- Data and model repository for the ASKCOS application☆16Updated 2 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 3 years ago
- A Python toolbox to work with molecular similarity☆37Updated 6 months ago
- The official repository of Uni-pKa☆43Updated 2 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 10 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- ☆17Updated 3 years ago
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆16Updated 9 months ago
- Simple, lightweight package for genetic algorithms on molecules☆50Updated 3 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- Graph-based generative model☆24Updated 6 years ago
- Graph-based genetic algorithm☆86Updated 3 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆72Updated 9 months ago