Jianwei Sun

Yufan Chen, Ching Ting Leung, Jianwei Sun et al.

Artificial intelligence (AI) has demonstrated significant promise in advancing organic chemistry research; however, its effectiveness depends on the availability of high-quality chemical reaction data. Currently, most published chemical reactions are not available in machine-readable form, limiting the broader application of AI in this field. The extraction of published chemical reactions into structured databases still relies heavily on manual curation, and robust automatic parsing of chemical reaction images into machine-readable data remains a significant challenge. To address this, we introduce the Reaction Image Multimodal large language model (RxnIM), the first multimodal large language model specifically designed to parse chemical reaction images into machine-readable reaction data. RxnIM not only extracts key chemical components from reaction images but also interprets the textual content that describes reaction conditions. Together with specially designed large-scale dataset generation method to support model training, our approach achieves excellent performance, with an average F1 score of 88% on various benchmarks, surpassing literature methods by 5%. This represents a crucial step toward the automatic construction of large databases of machine-readable reaction data parsed from images in the chemistry literature, providing essential data resources for AI research in chemistry. The source code, model checkpoints, and datasets developed in this work are released under permissive licenses. An instance of the RxnIM web application can be accessed at https://huggingface.co/spaces/CYF200127/RxnIM.

Yufan Chen, Ching Ting Leung, Yong Huang et al.

In the field of chemical structure recognition, the task of converting molecular images into machine-readable data formats such as SMILES string stands as a significant challenge, primarily due to the varied drawing styles and conventions prevalent in chemical literature. To bridge this gap, we proposed MolNexTR, a novel image-to-graph deep learning model that collaborates to fuse the strengths of ConvNext, a powerful Convolutional Neural Network variant, and Vision-TRansformer. This integration facilitates a more detailed extraction of both local and global features from molecular images. MolNexTR can predict atoms and bonds simultaneously and understand their layout rules. It also excels at flexibly integrating symbolic chemistry principles to discern chirality and decipher abbreviated structures. We further incorporate a series of advanced algorithms, including an improved data augmentation module, an image contamination module, and a post-processing module for getting the final SMILES output. These modules cooperate to enhance the model's robustness to diverse styles of molecular images found in real literature. In our test sets, MolNexTR has demonstrated superior performance, achieving an accuracy rate of 81-97%, marking a significant advancement in the domain of molecular structure recognition.

Jianwei Sun, Chaoyang Mei, Linlin Wei et al.

The efficacy of large language models (LLMs) is heavily dependent on the quality of the underlying data, particularly within specialized domains. A common challenge when fine-tuning LLMs for domain-specific applications is the potential degradation of the model's generalization capabilities. To address these issues, we propose a two-stage approach for the construction of production prompts designed to yield high-quality data. This method involves the generation of a diverse array of prompts that encompass a broad spectrum of tasks and exhibit a rich variety of expressions. Furthermore, we introduce a cost-effective, multi-dimensional quality assessment framework to ensure the integrity of the generated labeling data. Utilizing a dataset comprised of service provider and customer interactions from the real estate sector, we demonstrate a positive correlation between data quality and model performance. Notably, our findings indicate that the domain-specific proficiency of general LLMs can be enhanced through fine-tuning with data produced via our proposed method, without compromising their overall generalization abilities, even when exclusively domain-specific data is employed for fine-tuning.