Xi Lu

Zhe Li, Ronghui Xu, Jilin Hu et al.

Significant wave height (SWH) is a vital metric in marine science, and accurate SWH estimation is crucial for various applications, e.g., marine energy development, fishery, early warning systems for potential risks, etc. Traditional SWH estimation methods that are based on numerical models and physical theories are hindered by computational inefficiencies. Recently, machine learning has emerged as an appealing alternative to improve accuracy and reduce computational time. However, due to limited observational technology and high costs, the scarcity of real-world data restricts the potential of machine learning models. To overcome these limitations, we propose an ocean SWH estimation framework, namely Orca. Specifically, Orca enhances the limited spatio-temporal reasoning abilities of classic LLMs with a novel spatiotemporal aware encoding module. By segmenting the limited buoy observational data temporally, encoding the buoys' locations spatially, and designing prompt templates, Orca capitalizes on the robust generalization ability of LLMs to estimate significant wave height effectively with limited data. Experimental results on the Gulf of Mexico demonstrate that Orca achieves state-of-the-art performance in SWH estimation.

Jinjiang Guo, Qi Liu, Han Guo et al.

Robust and efficient interpretation of QSAR methods is quite useful to validate AI prediction rationales with subjective opinion (chemist or biologist expertise), understand sophisticated chemical or biological process mechanisms, and provide heuristic ideas for structure optimization in pharmaceutical industry. For this purpose, we construct a multi-layer self-attention based Graph Neural Network framework, namely Ligandformer, for predicting compound property with interpretation. Ligandformer integrates attention maps on compound structure from different network blocks. The integrated attention map reflects the machine's local interest on compound structure, and indicates the relationship between predicted compound property and its structure. This work mainly contributes to three aspects: 1. Ligandformer directly opens the black-box of deep learning methods, providing local prediction rationales on chemical structures. 2. Ligandformer gives robust prediction in different experimental rounds, overcoming the ubiquitous prediction instability of deep learning methods. 3. Ligandformer can be generalized to predict different chemical or biological properties with high performance. Furthermore, Ligandformer can simultaneously output specific property score and visible attention map on structure, which can support researchers to investigate chemical or biological property and optimize structure efficiently. Our framework outperforms over counterparts in terms of accuracy, robustness and generalization, and can be applied in complex system study.