NREL / rlmoleculeLinks
A reinforcement learning library for material and molecule optimization
☆32Updated last year
Alternatives and similar repositories for rlmolecule
Users that are interested in rlmolecule are comparing it to the libraries listed below
Sorting:
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- Machine learning predictions of bond dissociation energy☆66Updated 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…☆55Updated last year
- ☆21Updated 3 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Computational Chemistry☆24Updated 6 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated 2 weeks ago
- fast functionalisation of molecules☆37Updated 4 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- ☆12Updated 2 years ago
- ☆35Updated 6 months ago
- An automated framework for generating optimized partial charges for molecules☆39Updated 2 weeks ago
- Mindless molecule generator in a Python package.☆39Updated last week
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 7 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last week
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- Repository for MD methods and analysis from submitted or published work☆20Updated 2 years ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated last year
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- AIMNet-NSE model☆46Updated 2 years ago
- fastsolv python package, website, and paper code☆38Updated 4 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 7 months ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆62Updated last year
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆66Updated 4 months ago
- ☆54Updated 3 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆49Updated 3 years ago