SergeiVKalinin / AutomatedExperiment_Summer2023Links
The summer training course on the Bayesian Optimization
☆27Updated last year
Alternatives and similar repositories for AutomatedExperiment_Summer2023
Users that are interested in AutomatedExperiment_Summer2023 are comparing it to the libraries listed below
Sorting:
- A brain for self-driving laboratories☆42Updated 2 months ago
- ☆58Updated 2 years ago
- ☆41Updated last year
- ☆33Updated 4 years ago
- ☆62Updated 8 months ago
- Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.☆57Updated 2 weeks ago
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆13Updated last month
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆17Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆39Updated 2 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆20Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆42Updated 3 months ago
- ☆18Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- ☆18Updated last year
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆20Updated 2 months ago
- Reinforcement learning prioritizes general applicability in reaction optimization☆22Updated 5 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- A template for Python packages. Developed by the @quantum-accelerators☆62Updated this week
- ☆20Updated last year
- An elementary MD simulation program written in python☆24Updated 3 years ago
- ☆31Updated 3 weeks ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated last year
- The architector python package - for 3D metal complex design. C22085☆64Updated this week
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆30Updated 11 months ago
- N-Dimensional MD engine with symmetry group constraints written in C☆49Updated last year
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆44Updated 11 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- An overview of literature that discusses the use of machine learning for atomistic simulations☆45Updated 2 years ago