NREL / rlmolecule
A reinforcement learning library for material and molecule optimization
☆30Updated last year
Alternatives and similar repositories for rlmolecule:
Users that are interested in rlmolecule are comparing it to the libraries listed below
- Machine learning predictions of bond dissociation energy☆60Updated 7 months 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…☆53Updated 11 months ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- ☆46Updated 8 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆45Updated 3 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- ☆29Updated 8 months ago
- A comprehensive toolkit for predicting free energies☆52Updated 3 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Python script to lookup pKa values☆26Updated 6 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated this week
- Package for consistent reporting of relative free energy results☆39Updated last week
- An automated framework for generating optimized partial charges for molecules☆36Updated this week
- ☆42Updated 3 months ago
- Force-field-enhanced Neural Networks optimized library☆40Updated 2 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆55Updated last month
- Atoms In Molecules Neural Network Potential☆103Updated 5 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated 11 months ago
- Enable cheminformatics and quantum chemistry☆74Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆27Updated last week
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Partial Charge assignment for Molecular Dynamics☆19Updated 2 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago