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In case you missed it: the fabulous Daniel Thomas du Toit's "XPOT" tool for optimising hyperparameters of ML potentials was recently published over The Journal of Chemical Physics: doi.org/10.1063/5.0155…

Hyperparameter optimisation for Atomic Cluster Expansion (ACE) ML potentials – the latest #compchem preprint from Deringer Group Oxford! Daniel (Daniel Thomas du Toit) and Yuxing (Yuxing Zhou) show the advantages of optimisation & importance of careful validation. Read more at arxiv.org/abs/2408.00656

The latest on XPOT, our hyperparameter optimisation tool for ML potentials! New ACE functionality, and insight into validation for automated ML fitting w/ Yuxing Zhou and Volker Deringer. Learn more or have a try: paper: arxiv.org/abs/2408.00656 xpot: github.com/dft-dutoit/xpot

Want to use ACE but don’t have sufficient experience with the hyperparameters? XPOT might be a good starting point! Check our latest preprint on hyperparameter optimisation using XPOT. Other interesting works will follow 🙌🏻