fsk-lab / botierLinks
Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs
☆11Updated 4 months ago
Alternatives and similar repositories for botier
Users that are interested in botier are comparing it to the libraries listed below
Sorting:
- Codebase to drive the Perovskite Automated Spin Coat Assembly Line (PASCAL) in the Fenning research group.☆21Updated last month
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆22Updated 2 years ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Updated 11 months ago
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆34Updated this week
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 2 years ago
- ☆27Updated last year
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆19Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆24Updated last year
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆45Updated last year
- Alchemical machine learning interatomic potentials☆32Updated last year
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- ☆20Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆38Updated 2 years ago
- ☆35Updated 4 months ago
- A synthesis planning algorithm designed by Jiadong Chen, Wenhao Sun, in University of Michigan.☆21Updated last year
- ☆11Updated 4 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- dataset augmentation for atomistic machine learning☆22Updated last month
- Local Environment-based Atomic Features☆13Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 9 months ago
- ☆22Updated 2 years ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, under proof)☆16Updated 3 weeks ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Updated last year
- Generative deep learning model for inorganic materials☆19Updated 2 years ago
- ☆26Updated 2 years ago
- Reproduction of CGCNN for predicting material properties☆23Updated last week