NREL / alfabet
Machine learning predictions of bond dissociation energy
☆57Updated 2 months ago
Related projects ⓘ
Alternatives and complementary repositories for alfabet
- 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.☆55Updated last year
- Chemical Structure Handling for Pandas DataFrames☆32Updated last year
- Synthetic Bayesian Classification☆40Updated 3 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆32Updated 7 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated 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…☆51Updated 6 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆34Updated 3 years ago
- The official repository of Uni-pKa☆35Updated 3 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆37Updated 2 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆25Updated 9 months ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 3 years ago
- Δ-QML for medicinal chemistry☆96Updated last year
- https://arxiv.org/abs/2102.11439☆20Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆28Updated last month
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆76Updated 3 years ago
- AIMNet-NSE model☆42Updated 11 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated 9 months ago
- The graph-convolutional neural network for pka prediction☆66Updated 10 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆72Updated 7 months ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆77Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆31Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆59Updated last week
- pythonic interface to virtual screening software☆86Updated last year
- A comprehensive toolkit for predicting free energies☆49Updated last week
- Atoms In Molecules Neural Network Potential☆98Updated 5 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 3 years ago
- ☆17Updated 3 years ago