materials-discovery

There are 4 repositories under materials-discovery topic.

materialsvirtuallab / maml
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
materials-science machine-learning deep-learning machine-learning-force-field spectroscopy materials-discovery
Language:Jupyter Notebook 335
JuDFTteam / best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
atomistic-machine-learning awesome-list best-of-list computational-chemistry computational-materials-science condensed-matter density-functional-theory drug-discovery electronic-structure interatomic-potentials materials-discovery materials-informatics molecular-dynamics scientific-computing surrogate-models scientific-machine-learning quantum-chemistry ai4science
251
janosh / matbench-discovery
An evaluation framework for machine learning models simulating high-throughput materials discovery.
bayesian-optimization convex-hull machine-learning materials-discovery high-throughput-search interatomic-potential
Language:Python 71
CompRhys / roost
Representation Learning from Stoichiometry
composition materials-discovery
Language:Python 50
CompRhys / aviary
The Wren sits on its Roost in the Aviary.
materials-discovery material-science machine-learning roost wren
Language:Python 43
High-Entropy-Alloys
Asif-Iqbal-Bhatti / High-Entropy-Alloys
Generate random alloys and compute various properties
gsfe materials-science bcc-crystal sqs mcsqs vasp screw-dislocations monte-carlo-simulation machine-learning materials-discovery python random-alloys p4vasp
Language:Python 38
sparks-baird / mat_discover
A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
adaptive-design bayesian-optimization crabnet earth-mover-distance earth-movers-distance machine-learning matdiscover materials-discoveries materials-discovery materials-informatics materials-project materials-science materials-screening numba predict-materials-properties python pytorch wasserstein wasserstein-distance wasserstein-metric
Language:Python 35
ml-evs / this-material-does-not-exist
Vote on whether you think predicted crystal structures could be synthesised
materials-discovery
Language:Python 15
janosh / thermo
Data-driven risk-conscious thermoelectric materials discovery
machine-learning materials-discovery portfolio-theory thermoelectric thermoelectric-figure-of-merit uncertainty-estimation
Language:Python 12
sparks-baird / CrabNet
Predict materials properties using only the composition information!
attention-is-all-you-need attention-mechanism machine-learning materials-discovery materials-genome materials-informatics materials-science materials-screening predict-materials-properties python pytorch self-attention
Language:HTML 11
sparks-baird / nomad-examples
Examples of using the Novel Materials Discovery (NOMAD) database, especially downloading all chemical formulas.
materials-informatics materials-discoveries materials-discovery materials-databases materials-data materials-datasets database cheminformatics
Language:Python 7
quantum-inspired-cluster-expansion
hitarth64 / quantum-inspired-cluster-expansion
Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models
catalysis density-functional-theory machine-learning materials-discovery materials-science quantum-annealing quantum-chemistry quantum-computing
Language:Python 6
tilde-lab / optimade-client
Isomorphic TypeScript / JavaScript client to aggregate all the official Optimade providers
materials materials-science materials-informatics materials-design materials-genome materials-platform materials-discoveries materials-discovery chemoinformatics optimade optimade-api optimade-specification
Language:TypeScript 5
Robert-Forrest / evomatic
Evolutionary algorithm for development of glassy alloy materials
alloys evolutionary-algorithms genetic-algorithm materials-discovery materials-informatics materials-science
Language:Python 3
sparks-baird / crabnet-hyperparameter
Using Bayesian optimization via Ax platform + SAASBO model to simultaneously optimize 23 hyperparameters in 100 iterations (set a new Matbench benchmark).
adaptive-design adaptive-experimentation-platform bayesian-optimization benchmark machine-learning materials-discovery materials-informatics transformer-network
Language:HTML 3
ExChem
koerper / ExChem
Tool to search vast areas of chemical space for magnesium dissolution modulators.
corrosion-inhibitor machine-learning magnesium materials-discovery
Language:Python 2
hitarth64 / TherML
closed loop materials discovery using error correction learning
machine-learning material-informatics materials-discovery thermoelectric
Language:Python 1
mwolinska / QD4CSP
MSc research project on application of Quality-Diversity algorithms for crystal structure prediction
artificial-intelligence crystal-structure-prediction evolutionary-algorithms map-elites materials-discovery quality-diversity
Language:Python 1
IsaiahSteinke / Heat-of-Formation
Capstone project for my Master's degree. In it, I developed some machine learning models to predict the heat of formation for materials containing 1–3 components.
boosting decision-trees machine-learning materials-discovery materials-informatics materials-science r random-forest regression regression-models
Language:R 0
mn-mat-dis
romrawinjp / mn-mat-dis
Project page for "Physics-informed graph neural networks accelerating microneedle simulations towards novelty of micro-nano scale materials discovery" as a part of Romrawin Chumpu's master thesis and publication.
artificial-neural-networks deep-learning graph-neural-networks machine-learning tree-based-models materials-simulation materials-discovery
Language:JavaScript 0
sailfish009 / roost
Representation Learning from Stoichiometry
materials-discovery
Language:Python