CooperComputationalCaucus / kuka_optimizerLinks
Bayesian optimization used for kuka workflow
☆20Updated 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:
- Quantum mechanical descriptor generation☆55Updated 4 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆64Updated last month
- ML4Chem: Machine Learning for Chemistry and Materials☆98Updated 10 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Machine learning predictions of bond dissociation energy☆65Updated last year
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆84Updated 3 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Benchmarking human and machine learning performance.☆34Updated 5 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- ☆13Updated 2 years ago
- Reinforced dynamics☆50Updated 6 months ago
- Get access to our MD data files.☆29Updated last year
- AIMNet-NSE model☆46Updated last year
- Generate 3D transition state geometries with GNNs☆15Updated 4 years ago
- The Block Copolymer Phase Behavior Database (BCDB)☆19Updated last year
- An open-source effort towards accessible polymer data☆39Updated 4 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- ☆34Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated 2 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 2 years ago
- Agentic framework for computational chemistry and materials science workflows☆36Updated this week
- image-based generative model for inverse design of solid state materials☆40Updated 3 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- COMP6 Benchmark dataset for ML potentials☆40Updated 7 years ago
- The MOF website for property prediction and community engagement.☆35Updated 5 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated 2 weeks ago
- Python program for modelling and simulating polymers.☆39Updated 2 weeks ago