PhD student @VLDGroupOx, @OxfordChemistry. Investigating Chemistry with ML! Check out XPOT: github.com/dft-dutoit/xpot
Joined November 2022
- Tweets 4
- Following 25
- Followers 27
- Likes 13
1 Photos and videos
Daniel Thomas du Toit retweeted
2 Aug 2024
Want to use ACE but donβt 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 ππ»
2 Aug 2024
Hyperparameter optimisation for Atomic Cluster Expansion (ACE) ML potentials β 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
2
8
345
Daniel Thomas du Toit retweeted
2 Aug 2024
Hyperparameter optimisation for Atomic Cluster Expansion (ACE) ML potentials β 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
3
7
39
3,067
2 Aug 2024
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
ALT Text logo of XPOT (python package for hyperparameter optimisation of Machine Learning Potentials)
5
11
1,388
Daniel Thomas du Toit retweeted
20 Jul 2023
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/10.1063/5.0155618
1
9
23
2,232