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Add training/fine tuning WorkGraph #173

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ElliottKasoar opened this issue Nov 29, 2024 · 0 comments

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ElliottKasoar commented Nov 29, 2024

This will involve something along the lines of:

Download data
Calculate descriptors (will likely use high throughput from Add generic high throughput calculations #169, but operating on outputs, rather than actual files)
Furthest point sampling to filter structures based on descriptors
Calculate DFT E0s, forces (again, hopefully use high throughput WorkGraph, but with quantum espresso instead of janus calculations)
Preprocess data
Train/fine tune model

ElliottKasoar added the enhancement label

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