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HariOmChadha authored Jul 30, 2024
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## Updated Approach: Molecular Barlow Twin Learning of Representations via Graph Neural Networks ##

<img src="figs/BT_pipeline.png" width="750">
<img align='center' src="figs/BT_pipeline.png" width="700">

The original implementation has been updated to use the augmentations for the molecules to train two models simulaneously using a Barlow Twin approach: [https://arxiv.org/abs/2103.03230]. The models can then be finetuned to predict the viscosity/thermal conductivity of thermal fluids.

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