🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

An evaluation framework for machine learning models simulating high-throughput materials discovery.

Representation Learning from Stoichiometry

Generate random alloys and compute various properties

The Wren sits on its Roost in the Aviary.

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

Predict materials properties using only the composition information!

Vote on whether you think predicted crystal structures could be synthesised

Data-driven risk-conscious thermoelectric materials discovery

Examples of using the Novel Materials Discovery (NOMAD) database, especially downloading all chemical formulas.

Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models

Additive Manufacturing Mapping of Compositional Spaces with Thermodynamic, Analytical, and Artificial Intelligence Models

Isomorphic TypeScript / JavaScript client to aggregate all the official Optimade providers

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

Evolutionary algorithm for development of glassy alloy materials

Tool to search vast areas of chemical space for magnesium dissolution modulators.

closed loop materials discovery using error correction learning

MSc research project on application of Quality-Diversity algorithms for crystal structure prediction

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.