AI for Chemistry (Science)

We apply machine learning on interesting interdisciplinary problems, such as molecule generation in Chemistry, inverse design in Material Science, ocean soundscape analysis, biomedical hypothesis generation, and bioinformatics.

  • Zhichun Guo,  Kehan Guo, Bozhao Nan, Yijun Tian, Roshni Iyer, Yihong Ma, Olaf Wiest, Xiangliang Zhang, Wei Wang, Chuxu Zhang, Nitesh Chawla. Graph-based Molecular Representation Learning. The 32nd International Joint Conference on Artificial Intelligence (IJCAI-23). 19th-25th August 2023. Macao, S.A.R. (Survey) arXiv
  • A. Kaidarova, N. R. Geraldi, R. P. Wilson, J. Kosel, M. G. Meekan, V. M. Eguíluz, M. M. Hussain, A. Shamim, H. Liao, M. Srivastava, S. S. Saha, M. S. Strano, X. Zhang, B. S. Ooi, M. Holton, L. W. Hopkins, X. Jin, X. Gong, F. Quintana, A. Tovasarov, A. Tasmagambetova, and C. M. Duarte. Wearable sensors for monitoring marine environments and their inhabitants. Nature Biotechnology, 2023 Jun 26. doi: 10.1038/s41587-023-01827-3.
  • Peng Han, Peilin Zhao, Chan Lu, Junzhou Huang, Jiaxiang Wu, Shuo Shang, Bin Yao, Xiangliang Zhang. GNN-Retro: Retrosynthetic planning with Graph Neural Networks. The Thirty-Sixth AAAI Conference on Artificial Intelligence (AAAI 2022) (acceptance rate = 1349/9020 = 15%)
  • Duarte, Carlos M.; Chapuis, Lucille; Collin, Shaun P.; Costa, Daniel P.; Devassy, Reny P.; Eguiluz, Victor M.; Erbe, Christine; Gordon, Timothy A. C.; Halpern, Benjamin S.; Harding, Harry R.; Havlik, Michelle N.; Meekan, Mark; Merchant, Nathan D.; Miksis-Olds, Jennifer L.; Parsons, Miles; Predragovic, Milica; Radford, Andrew N.; Radford, Craig A.; Simpson, Stephen D.; Slabbekoorn, Hans; Staaterman, Erica; Van Opzeeland, Ilse C.; Winderen, Jana; Zhang, Xiangliang; Juanes, Francis. The soundscape of the Anthropocene oceanScience. Vol 371, Issue 6529. 05 February 2021​. 

Underwater Noise Pollution is Disrupting Ocean Life – But We Can Fix It.
In the Media [Time Magazine] [Reuters] [Yahoo! News] [Gulf News] [BBC News​]