1 code implementation • 7 Sep 2023 • Hirofumi Tsuruta, Yukari Katsura, Masaya Kumagai
Currently, the most common method is to convert the crystal structure into a graph and predicting its properties using a graph neural network (GNN).
1 code implementation • NeurIPS 2023 • Hirofumi Tsuruta, Hiroyuki Yamazaki, Ryota Maeda, Ryotaro Tamura, Jennifer N. Wei, Zelda Mariet, Poomarin Phloyphisut, Hidetoshi Shimokawa, Joseph R. Ledsam, Lucy Colwell, Akihiro Imura
However, the publicly available datasets in existing works have notable limitations, such as small sizes and the lack of non-binding samples and exact amino acid sequences.
