Jiang Wu

Jingchao Wang, Haote Yang, Jiang Wu et al.

Optical Chemical Structure Recognition (OCSR) is crucial for digitizing chemical knowledge by converting molecular images into machine-readable formats. While recent vision-language models (VLMs) have shown potential in this task, their image-captioning approach often struggles with complex molecular structures and inconsistent annotations. To overcome these challenges, we introduce GTR-Mol-VLM, a novel framework featuring two key innovations: (1) the Graph Traversal as Visual Chain of Thought mechanism that emulates human reasoning by incrementally parsing molecular graphs through sequential atom-bond predictions, and (2) the data-centric principle of Faithfully Recognize What You've Seen, which addresses the mismatch between abbreviated structures in images and their expanded annotations. To support model development, we constructed GTR-CoT-1.3M, a large-scale instruction-tuning dataset with meticulously corrected annotations, and introduced MolRec-Bench, the first benchmark designed for a fine-grained evaluation of graph-parsing accuracy in OCSR. Comprehensive experiments demonstrate that GTR-Mol-VLM achieves superior results compared to specialist models, chemistry-domain VLMs, and commercial general-purpose VLMs. Notably, in scenarios involving molecular images with functional group abbreviations, GTR-Mol-VLM outperforms the second-best baseline by approximately 14 percentage points, both in SMILES-based and graph-based metrics. We hope that this work will drive OCSR technology to more effectively meet real-world needs, thereby advancing the fields of cheminformatics and AI for Science. We will release GTR-CoT at https://github.com/opendatalab/GTR-CoT.

Weichen Dai, Zijie Dai, Zhijie Huang et al.

While current large language models (LLMs) demonstrate remarkable linguistic capabilities through training on massive unstructured text corpora, they remain inadequate in leveraging structured scientific data (e.g., chemical molecular properties in databases) that encapsulate centuries of accumulated scientific expertise. These structured datasets hold strategic significance for advancing AI for Science yet current approaches merely treat them as auxiliary supplements to unstructured text. This study pioneers a systematic investigation into enhancing LLMs with structured scientific data, using chemical molecular science as a testbed. We investigate the impact of incorporating molecular property data on LLM across distinct training phases, including continual pre-training, supervised fine-tuning, and reinforcement learning. Notably, to address the inherent limitation of numerical insensitivity in large models, we propose an innovative methodology termed "Reinforcement Learning with Database Feedback" (RLDBF). Experimental evaluations demonstrate the efficacy of the proposed approach, with the model exhibiting remarkable generalization capabilities on previously unseen data and other chemical tasks. The results substantiate the potential of our method in advancing the field of structured scientific data processing within LLMs.

Xiaopeng Li, Jiang Wu, Zhanbo Xu et al.

Aggregated stochastic characteristics of geographically distributed wind generation will provide valuable information for secured and economical system operation in electricity markets. This paper focuses on the uncertainty set prediction of the aggregated generation of geographically distributed wind farms. A Spatio-temporal model is proposed to learn the dynamic features from partial observation in near-surface wind fields of neighboring wind farms. We use Bayesian LSTM, a probabilistic prediction model, to obtain the uncertainty set of the generation in individual wind farms. Then, spatial correlation between different wind farms is presented to correct the output results. Numerical testing results based on the actual data with 6 wind farms in northwest China show that the uncertainty set of aggregated wind generation of distributed wind farms is less volatile than that of a single wind farm.

Xingbo Fu, Feng Gao, Jiang Wu et al.

Wind power is one of the most important renewable energy sources and accurate wind power forecasting is very significant for reliable and economic power system operation and control strategies. This paper proposes a novel framework with spatiotemporal attention networks (STAN) for wind power forecasting. This model captures spatial correlations among wind farms and temporal dependencies of wind power time series. First of all, we employ a multi-head self-attention mechanism to extract spatial correlations among wind farms. Then, temporal dependencies are captured by the Sequence-to-Sequence (Seq2Seq) model with a global attention mechanism. Finally, experimental results demonstrate that our model achieves better performance than other baseline approaches. Our work provides useful insights to capture non-Euclidean spatial correlations.