Examples of using the Novel Materials Discovery (NOMAD) database, especially downloading all chemical formulas.
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Updated
Mar 20, 2022 - Python
Examples of using the Novel Materials Discovery (NOMAD) database, especially downloading all chemical formulas.
Tool to search vast areas of chemical space for magnesium dissolution modulators.
Evolutionary algorithm for development of glassy alloy materials
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.
closed loop materials discovery using error correction learning
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.
MSc research project on application of Quality-Diversity algorithms for crystal structure prediction
Isomorphic TypeScript / JavaScript client to aggregate all the official Optimade providers
Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models
Using Bayesian optimization via Ax platform + SAASBO model to simultaneously optimize 23 hyperparameters in 100 iterations (set a new Matbench benchmark).
Vote on whether you think predicted crystal structures could be synthesised
Predict materials properties using only the composition information!
Data-driven risk-conscious thermoelectric materials discovery
Generate random alloys and compute various properties
An evaluation framework for machine learning models simulating high-throughput materials discovery.
A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
The Wren sits on its Roost in the Aviary.
Representation Learning from Stoichiometry
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
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