sparks-baird Goto Github PK

.github

alignn

Atomistic Line Graph Neural Network

amdnet

Code base for AMDNet described in https://doi.org/10.1126/sciadv.abf1754

auto-paper

The aim of auto-paper is to give you tips, tricks, and tools to accelerate your publication rate and improve publication quality.

ax

Adaptive Experimentation Platform

bayes-opt-particle-packing

Compactness Matters: Improving Bayesian Optimization Efficiency of Materials Formulations through Invariant Search Spaces

bestpractices

Things that you should (and should not) do in your Materials Informatics research.

cbfv

Tool to quickly create a composition-based feature vector

cdvae

An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]

chem_wasserstein

A high performance mapping class to construct ElM2D plots from large datasets of inorganic compositions.

composition-based-stability-regression

Testing out the performance of CrabNet on predicting stability using only compositional features.

composition-conditioned-crystal-gan

Composition-Conditioned Crystal GAN pytorch code

crabnet

Predict materials properties using only the composition information!

crabnet-hyperparameter

Using Bayesian optimization via Ax platform + SAASBO model to simultaneously optimize 23 hyperparameters in 100 iterations (set a new Matbench benchmark).

diffusionemd

Code corresponding to the paper Diffusion Earth Mover's Distance and Distribution Embeddings

dist-matrix

Fast Numba-enabled CPU and GPU computations of Earth Mover's (scipy.stats.wasserstein_distance) and Euclidean distances.

elmd

The Element Movers Distance for chemical composition similarity

ftcp

FTCP code

gridrdf

Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learning models.

group-playground

A repository to learn about GitHub workflows.

latex-teaching

Some simple examples of LaTeX commands/packages for scientific documents

mat_discover

A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.

mat_discover-feedstock

A conda-smithy repository for mat_discover.

matbench

Matbench: Benchmarks for materials science property prediction

matbench-genmetrics

Generative materials benchmarking metrics, inspired by guacamol and CDVAE.

matminer

Data mining for materials science

matminer_examples

A repo of examples for the matminer (https://github.com/hackingmaterials/matminer) code

matsci-opt-benchmarks

A collection of benchmarking problems and datasets for testing the performance of advanced optimization algorithms in the field of materials science and chemistry.

megnet

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

mete-3070

Metallurgical Engineering: Statistical Methods