The Wren sits on its Roost in the Aviary.
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Updated
Jun 18, 2024 - Python
The Wren sits on its Roost in the Aviary.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
An evaluation framework for machine learning models simulating high-throughput materials discovery.
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
Generate random alloys and compute various properties
Vote on whether you think predicted crystal structures could be synthesised
Data-driven risk-conscious thermoelectric materials discovery
MSc research project on application of Quality-Diversity algorithms for crystal structure prediction
A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
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.
Isomorphic TypeScript / JavaScript client to aggregate all the official Optimade providers
closed loop materials discovery using error correction learning
Predict materials properties using only the composition information!
Tool to search vast areas of chemical space for magnesium dissolution modulators.
Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models
Representation Learning from Stoichiometry
Evolutionary algorithm for development of glassy alloy materials
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.
Using Bayesian optimization via Ax platform + SAASBO model to simultaneously optimize 23 hyperparameters in 100 iterations (set a new Matbench benchmark).
Examples of using the Novel Materials Discovery (NOMAD) database, especially downloading all chemical formulas.
Add a description, image, and links to the materials-discovery topic page so that developers can more easily learn about it.
To associate your repository with the materials-discovery topic, visit your repo's landing page and select "manage topics."