Transfer learning using attentions across atomic systems with graph neural networks (TAAG)
Published in The Journal of Chemical Physics, 2022
Citation: Adeesh Kolluru, Nima Shoghi, Muhammed Shuaibi, Siddharth Goyal, Abhishek Das, C Zitnick, Zachary Ulissi, The Journal of Chemical Physics, 2022. https://doi.org/10.1063/5.0088019
Introduces TAAG, a novel attention-based transfer learning approach for Graph Neural Networks which significantly improves performance for out-of-domain datasets and speeds up model training, demonstrating the potential for generalizing important aspects across different atomic system domains.