Kang Liu

Yuancheng Sun, Yimeng Chen, Weizhi Ma et al.

Molecular property prediction is essential for drug discovery. In recent years, deep learning methods have been introduced to this area and achieved state-of-the-art performances. However, most of existing methods ignore the intrinsic relations between molecular properties which can be utilized to improve the performances of corresponding prediction tasks. In this paper, we propose a new approach, namely Physics properties Enhanced Molecular Property prediction (PEMP), to utilize relations between molecular properties revealed by previous physics theory and physical chemistry studies. Specifically, we enhance the training of the chemical and physiological property predictors with related physics property prediction tasks. We design two different methods for PEMP, respectively based on multi-task learning and transfer learning. Both methods include a model-agnostic molecule representation module and a property prediction module. In our implementation, we adopt both the state-of-the-art molecule embedding models under the supervised learning paradigm and the pretraining paradigm as the molecule representation module of PEMP, respectively. Experimental results on public benchmark MoleculeNet show that the proposed methods have the ability to outperform corresponding state-of-the-art models.

Ruoling Peng, Kang Liu, Po Yang et al.

Pest identification is a crucial aspect of pest control in agriculture. However, most farmers are not capable of accurately identifying pests in the field, and there is a limited number of structured data sources available for rapid querying. In this work, we explored using domain-agnostic general pre-trained large language model(LLM) to extract structured data from agricultural documents with minimal or no human intervention. We propose a methodology that involves text retrieval and filtering using embedding-based retrieval, followed by LLM question-answering to automatically extract entities and attributes from the documents, and transform them into structured data. In comparison to existing methods, our approach achieves consistently better accuracy in the benchmark while maintaining efficiency.