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Merge pull request #41 from sparks-baird/sgbaird-patch-1
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add abstract image to README
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sgbaird authored Aug 5, 2022
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Expand Up @@ -25,7 +25,11 @@ benchmark datasets and metrics in [CDVAE](https://github.com/txie-93/cdvae) for
state-of-the-art algorithms. This repository acts as a supplement to CDVAE benchmarks,
delivering [a new benchmark dataset](https://figshare.com/articles/dataset/Materials_Project_Time_Split_Data/19991516) (`Materials_Project_Time_Split_52` or **MPTS-52**) with time-based (5 $\times$ train/val)
+train/test splits suitable for cross-validated hyperparameter optimization and
subsequent benchmarking via the test split. **MPTS-52** is most comparable to **MP-20**
subsequent benchmarking via the test split.

<p align="center"><img src="https://github.com/sparks-baird/mp-time-split/blob/main/reports/figures/time-split-abstract.png" width=450></p>

**MPTS-52** is most comparable to **MP-20**
from [Xie et al.](http://arxiv.org/abs/2110.06197), with the difference that up to 52
atoms are allowed and possibly a difference in the unique elements, as no elemental
filtering was applied (e.g. removal of radioactive elements).
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