CooperComputationalCaucus / kuka_optimizerLinks
Bayesian optimization used for kuka workflow
☆19Updated 2 years ago
Alternatives and similar repositories for kuka_optimizer
Users that are interested in kuka_optimizer are comparing it to the libraries listed below
Sorting:
- ☆31Updated 3 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 2 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 11 months ago
- Quantum mechanical descriptor generation☆53Updated 4 years ago
- Deep learning for molecules quantum chemistry properties prediction☆41Updated 4 years ago
- Generate 3D transition state geometries with GNNs☆14Updated 4 years ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 weeks ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆24Updated last year
- ☆12Updated 7 months ago
- ☆11Updated last year
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆29Updated 11 months ago
- utilities for calculating bond dissociation energies☆35Updated 2 years ago
- AIMNet-NSE model☆43Updated last year
- Reinforced dynamics☆48Updated 2 months ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- ☆15Updated 3 years ago
- Materials Design by Monte Carlo Tree Search☆34Updated 3 years ago
- An open-source effort towards accessible polymer data☆33Updated 4 years ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15Updated 3 years ago
- rule-based virtual polymer library generator