materials-data-facility / awesome-bayesian-optimizationLinks
☆41Updated last year
Alternatives and similar repositories for awesome-bayesian-optimization
Users that are interested in awesome-bayesian-optimization are comparing it to the libraries listed below
Sorting:
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 2 years ago
- A brain for self-driving laboratories☆42Updated 3 months ago
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆44Updated last year
- Multimodal aid for mining of chemical reactions from PDFs☆26Updated 2 months ago
- ☆58Updated 2 years ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆31Updated last year
- ☆33Updated 5 years ago
- Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.☆59Updated 2 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆17Updated last year
- A template for Python packages. Developed by the @quantum-accelerators☆62Updated 2 weeks ago
- Better Data Splits for Machine Learning☆85Updated last month
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- The architector python package - for 3D metal complex design. C22085☆67Updated 3 weeks ago
- ☆18Updated last year
- ☆15Updated 2 weeks ago
- Course materials for "Applied AI for Materials Science and Engineering"☆66Updated 3 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆87Updated 9 months ago
- Python program for modelling and simulating polymers.☆39Updated this week
- Mindless molecule generator in a Python package.☆39Updated 2 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated 3 months ago
- A Python library for prediction of polymeric material properties.☆19Updated 3 years ago
- ☆51Updated last year
- DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.☆26Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- An overview of literature that discusses the use of machine learning for atomistic simulations☆45Updated 2 years ago
- ☆26Updated 10 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 9 months ago
- a curated list of resources for everyone interested in learning about digital chemistry☆26Updated 3 months ago