Daniel Thomas du Toit

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 🙌🏻

Hyperparameter optimisation for Atomic Cluster Expansion (ACE) ML potentials – the latest #compchem preprint from @VLDGroupOx! Daniel (@DFT_duToit) and Yuxing (@yux_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/ @yux_Zhou and @vl_deringer. Learn more or have a try: paper: arxiv.org/abs/2408.00656 xpot: github.com/dft-dutoit/xpot

In case you missed it: the fabulous @DFT_duToit's "XPOT" tool for optimising hyperparameters of ML potentials was recently published over @JChemPhys: doi.org/10.1063/5.0155…