materials-discovery
Here are 21 public repositories matching this topic...
Examples of using the Novel Materials Discovery (NOMAD) database, especially downloading all chemical formulas.
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Mar 20, 2022 - Python
Using Bayesian optimization via Ax platform + SAASBO model to simultaneously optimize 23 hyperparameters in 100 iterations (set a new Matbench benchmark).
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Jul 8, 2022 - HTML
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.
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Jul 14, 2022 - R
Evolutionary algorithm for development of glassy alloy materials
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Dec 7, 2022 - Python
Representation Learning from Stoichiometry
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Dec 12, 2022 - Python
Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models
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Jan 14, 2023 - Python
Tool to search vast areas of chemical space for magnesium dissolution modulators.
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Mar 31, 2023 - Python
Predict materials properties using only the composition information!
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Jun 19, 2023 - HTML
closed loop materials discovery using error correction learning
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Jul 1, 2023 - Python
Isomorphic TypeScript / JavaScript client to aggregate all the official Optimade providers
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Jul 19, 2023 - TypeScript
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.
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Sep 8, 2023 - JavaScript
A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
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Nov 6, 2023 - Python
MSc research project on application of Quality-Diversity algorithms for crystal structure prediction
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Feb 23, 2024 - Python
Data-driven risk-conscious thermoelectric materials discovery
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Apr 1, 2024 - Python
Vote on whether you think predicted crystal structures could be synthesised
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Apr 10, 2024 - Python
Generate random alloys and compute various properties
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Jun 12, 2024 - Python
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
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Jun 18, 2024 - Jupyter Notebook
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
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Jun 20, 2024
The Wren sits on its Roost in the Aviary.
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Jun 18, 2024 - Python
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