Sparks/Baird Materials Informatics

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64 repositories

self-driving-lab-demo
Public
Software and instructions for setting up and running a self-driving lab (autonomous experimentation) demo using dimmable RGB LEDs, an 8-channel spectrophotometer, a microcontroller, and an adaptive design algorithm, as well as extensions to liquid- and solid-based color matching demos.
raspberry-pi neopixel machine-learning automation micropython optics materials-science materials-informatics circuitpython bayesian-optimization
Jupyter Notebook
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MIT License
•8•72•39•1•Updated Oct 18, 2024Oct 18, 2024
CrabNet
Public
Predict materials properties using only the composition information!
python machine-learning pytorch materials-science materials-informatics attention-mechanism attention-is-all-you-need materials-screening self-attention materials-genome
HTML
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MIT License
•28•12•16•7•Updated Sep 9, 2024Sep 9, 2024
mat_discover
Public
A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
pytorch materials-science materials-informatics numba bayesian-optimization wasserstein earth-movers-distance materials-screening materials-discoveries adaptive-design
Python
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MIT License
•9•39•24•5•Updated Aug 20, 2024Aug 20, 2024
matbench-genmetrics
Public
Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
materials-informatics python
Jupyter Notebook
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MIT License
•2•34•17•0•Updated Jun 1, 2024Jun 1, 2024
matsci-opt-benchmarks
Public
A collection of benchmarking problems and datasets for testing the performance of advanced optimization algorithms in the field of materials science and chemistry.
Jupyter Notebook
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MIT License
•1•10•6•0•Updated Apr 16, 2024Apr 16, 2024
xtal2png
Public
Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
image-processing crystallography materials-science materials-informatics python machine-learning
Python
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MIT License
•3•35•26•3•Updated Oct 4, 2023Oct 4, 2023
.github
Public
MIT License
•0•0•0•0•Updated Aug 7, 2023Aug 7, 2023
CBFV
Public
Tool to quickly create a composition-based feature vector
Python
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MIT License
•6•4•0•0•Updated Jun 27, 2023Jun 27, 2023
dist-matrix
Public
Fast Numba-enabled CPU and GPU computations of Earth Mover's (scipy.stats.wasserstein_distance) and Euclidean distances.
Python
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MIT License
•3•18•0•2•Updated Jun 23, 2023Jun 23, 2023
gridrdf
Public
Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learning models.
Python
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MIT License
•3•0•0•0•Updated Jun 22, 2023Jun 22, 2023
chem_wasserstein
Public
A high performance mapping class to construct ElM2D plots from large datasets of inorganic compositions.
Python
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GNU General Public License v3.0
•3•4•3•0•Updated Jun 19, 2023Jun 19, 2023
mp-time-split
Public archive
Use time-splits for Materials Project entries for generative modeling benchmarking.
materials-science materials-informatics generative time-series-forecasting materials-project
Jupyter Notebook
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MIT License
•0•11•0•0•Updated Jun 17, 2023Jun 17, 2023
uh2pt-furnace
Public
Ultra-high purity, ultra-high temperature furnace capable of up to 3000 °C
Python
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MIT License
•0•0•0•0•Updated Apr 27, 2023Apr 27, 2023
olympus
Public
Olympus: a benchmarking framework for noisy optimization and experiment planning
Python
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MIT License
•22•0•0•0•Updated Apr 23, 2023Apr 23, 2023
bayes-opt-particle-packing
Public
Compactness Matters: Improving Bayesian Optimization Efficiency of Materials Formulations through Invariant Search Spaces
materials-informatics adaptive-experimentation-platform python optimization
HTML
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MIT License
•0•7•1•0•Updated Mar 2, 2023Mar 2, 2023
Ax
Public
Adaptive Experimentation Platform
Python
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MIT License
•311•0•0•0•Updated Feb 18, 2023Feb 18, 2023
auto-paper
Public
The aim of auto-paper is to give you tips, tricks, and tools to accelerate your publication rate and improve publication quality.
python latex version-control matlab typesetting mathematica latex-template tables latex-package literature-review
Mathematica
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MIT License
•8•66•2•0•Updated Feb 4, 2023Feb 4, 2023
composition-based-stability-regression
Public
Testing out the performance of CrabNet on predicting stability using only compositional features.
Python
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MIT License
•0•2•3•0•Updated Jan 8, 2023Jan 8, 2023
tox-debug
Public
Python
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MIT License
•0•0•0•1•Updated Dec 11, 2022Dec 11, 2022
packing-generation
Public
Hard-sphere packing generation with the Lubachevsky–Stillinger, Jodrey–Tory, and force-biased algorithms and packing post-processing.
Jupyter Notebook
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MIT License
•44•0•0•0•Updated Nov 21, 2022Nov 21, 2022
xtal2png-imagen-pytorch-notebooks
Public
Saving notebooks as I run them, even if I might not end up using them for a manuscript and especially to preserve history when I overwrite them.
MIT License
•0•0•0•0•Updated Oct 6, 2022Oct 6, 2022
staged-recipes
Public
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
Python
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BSD 3-Clause "New" or "Revised" License
•5k•0•0•0•Updated Aug 24, 2022Aug 24, 2022
optimization-benchmark
Public
A high-dimensional property predictor framed as a pseudo-materials discovery benchmark with fake compositional (linear) and "no-more-than-X-components" (non-linear) constraints.
Jupyter Notebook
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MIT License
•0•4•5•0•Updated Aug 3, 2022Aug 3, 2022
matbench
Public
Matbench: Benchmarks for materials science property prediction
Jupyter Notebook
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MIT License
•47•0•0•0•Updated Jul 27, 2022Jul 27, 2022
MLSummerSchoolVienna2022
Public
ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"
Jupyter Notebook
•23•0•0•0•Updated Jul 22, 2022Jul 22, 2022
crabnet-hyperparameter
Public
Using Bayesian optimization via Ax platform + SAASBO model to simultaneously optimize 23 hyperparameters in 100 iterations (set a new Matbench benchmark).
benchmark materials-informatics bayesian-optimization adaptive-design transformer-network adaptive-experimentation-platform materials-discovery machine-learning
HTML
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MIT License
•1•3•1•0•Updated Jul 8, 2022Jul 8, 2022
techblick-robotics-ai-notes
Public
MIT License
•0•0•0•0•Updated Jun 16, 2022Jun 16, 2022
cdvae
Public
An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
Python
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MIT License
•94•0•0•0•Updated Jun 12, 2022Jun 12, 2022
Palette-Image-to-Image-Diffusion-Models
Public
Unofficial implementation of Palette: Image-to-Image Diffusion Models by Pytorch
Python
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MIT License
•205•0•0•0•Updated Jun 10, 2022Jun 10, 2022
numba
Public
NumPy aware dynamic Python compiler using LLVM
Python
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BSD 2-Clause "Simplified" License
•1.1k•0•0•1•Updated Jun 7, 2022Jun 7, 2022