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, an attention-based transfer learning approach for graph neural networks that effectively transfers knowledge across diverse atomic systems, improving performance for out-of-domain datasets while achieving up to 4× speedup in model training.