sathya-chitturi / multibax-sklearnLinks
Design space subset estimation using Bayesian algorithm execution with sklearn GP models
☆25Updated last year
Alternatives and similar repositories for multibax-sklearn
Users that are interested in multibax-sklearn are comparing it to the libraries listed below
Sorting:
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆45Updated last year
- The materials for the Spring Mathematics in Materials course at the UTK MSE☆49Updated last year
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆33Updated last week
- Codebase to drive the Perovskite Automated Spin Coat Assembly Line (PASCAL) in the Fenning research group.☆19Updated 3 weeks ago
- ☆20Updated last year
- Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs☆11Updated 2 months ago
- ☆43Updated last year
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆19Updated last year
- Helpers for working with pymatgen structure graphs.☆12Updated 10 months ago
- ☆27Updated last year
- Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.☆65Updated 2 weeks ago
- ☆10Updated 5 months ago
- ☆25Updated 10 months ago
- ☆34Updated last year
- ☆34Updated 2 months ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, under proof)☆16Updated 2 weeks ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Updated last year
- ☆11Updated 2 months ago
- ☆11Updated last year
- An overview of literature that discusses the use of machine learning for atomistic simulations☆45Updated 2 years ago
- ☆22Updated last year
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- Bayesian optimization for chemistry☆18Updated last year
- Tutorial on LLMs and agents☆27Updated 2 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- ☆14Updated 2 years ago
- The Wren sits on its Roost in the Aviary.☆61Updated 2 months ago
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆76Updated 4 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- ☆19Updated last year