croningp / reaction_learning
☆19Updated 5 years ago
Alternatives and similar repositories for reaction_learning:
Users that are interested in reaction_learning are comparing it to the libraries listed below
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆13Updated 3 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- ☆14Updated 2 years ago
- ☆12Updated 6 years ago
- Action sequence prediction for arbitrary chemical equations☆26Updated 3 years ago
- Synthetic Bayesian Classification☆40Updated 4 years ago
- ☆11Updated 3 years ago
- ☆30Updated 2 years ago
- ☆17Updated 3 years ago
- Machine learning predictions of bond dissociation energy☆57Updated 5 months ago
- ☆18Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆32Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆17Updated 5 years ago
- An open-source effort towards accessible polymer data☆32Updated 4 years ago
- utilities for calculating bond dissociation energies☆33Updated 2 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆33Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆28Updated 7 months ago
- Chemprop benchmarking scripts and data for v1☆25Updated 8 months ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Updated 3 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- Tree Search Molecular Dynamics Simulation☆10Updated 5 years ago
- Graph-based machine learning for chemical property prediction☆32Updated last week
- Chemistry-related Python utilities used in the RXN universe☆24Updated 7 months ago
- Quantum mechanical descriptor generation☆53Updated 4 years ago
- ☆12Updated 4 months ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆23Updated this week
- ☆36Updated last year
- Simple, lightweight package for genetic algorithms on molecules☆50Updated 3 months ago