Xilin Dang

Kexin Chen, Yuyang Du, Junyou Li et al.

The development of AI-assisted chemical synthesis tools requires comprehensive datasets covering diverse reaction types, yet current high-throughput experimental (HTE) approaches are expensive and limited in scope. Chemical literature represents a vast, underexplored data source containing thousands of reactions published annually. However, extracting reaction information from literature faces significant challenges including varied writing styles, complex coreference relationships, and multimodal information presentation. This paper proposes ChemMiner, a novel end-to-end framework leveraging multiple agents powered by large language models (LLMs) to extract high-fidelity chemical data from literature. ChemMiner incorporates three specialized agents: a text analysis agent for coreference mapping, a multimodal agent for non-textual information extraction, and a synthesis analysis agent for data generation. Furthermore, we developed a comprehensive benchmark with expert-annotated chemical literature to evaluate both extraction efficiency and precision. Experimental results demonstrate reaction identification rates comparable to human chemists while significantly reducing processing time, with high accuracy, recall, and F1 scores. Our open-sourced benchmark facilitates future research in chemical literature data mining.

Weilin Ruan, Wei Chen, Xilin Dang et al.

Spatio-temporal forecasting is essential for understanding future dynamics within real-world systems by leveraging historical data from multiple locations. Existing methods often prioritize the development of intricate neural networks to capture the complex dependencies of the data. These methods neglect node-level heterogeneity and face over-parameterization when attempting to model node-specific characteristics. In this paper, we present a novel low-rank adaptation framework for existing spatio-temporal prediction models, termed \model, which alleviates the aforementioned problems through node-level adjustments. Specifically, we introduce the node-adaptive low-rank layer and node-specific predictor, capturing the complex functional characteristics of nodes while maintaining computational efficiency. Extensive experiments on multiple real-world datasets demonstrate that our method consistently achieves superior performance across various forecasting models with minimal computational overhead, improving performance by 7% with only 1% additional parameter cost. The source code is available at https://github.com/RWLinno/ST-LoRA.

Xilin Dang, Kexin Chen, Xiaorui Su et al.

In clinical practice, physicians refrain from making decisions when patient information is insufficient. This behavior, known as abstention, is a critical safety mechanism preventing potentially harmful misdiagnoses. Recent investigations have reported the application of large language models (LLMs) in medical scenarios. However, existing LLMs struggle with the abstentions, frequently providing overconfident responses despite incomplete information. This limitation stems from conventional abstention methods relying solely on model self-assessments, which lack systematic strategies to identify knowledge boundaries with external medical evidences. To address this, we propose \textbf{KnowGuard}, a novel \textit{investigate-before-abstain} paradigm that integrates systematic knowledge graph exploration for clinical decision-making. Our approach consists of two key stages operating on a shared contextualized evidence pool: 1) an evidence discovery stage that systematically explores the medical knowledge space through graph expansion and direct retrieval, and 2) an evidence evaluation stage that ranks evidence using multiple factors to adapt exploration based on patient context and conversation history. This two-stage approach enables systematic knowledge graph exploration, allowing models to trace structured reasoning paths and recognize insufficient medical evidence. We evaluate our abstention approach using open-ended multi-round clinical benchmarks that mimic realistic diagnostic scenarios, assessing abstention quality through accuracy-efficiency trade-offs beyond existing closed-form evaluations. Experimental evidences clearly demonstrate that KnowGuard outperforms state-of-the-art abstention approaches, improving diagnostic accuracy by 3.93\% while reducing unnecessary interaction by 7.27 turns on average.

Weilin Ruan, Xilin Dang, Ziyu Zhou et al.

Traffic prediction is a cornerstone of modern intelligent transportation systems and a critical task in spatio-temporal forecasting. Although advanced Spatio-temporal Graph Neural Networks (STGNNs) and pre-trained models have achieved significant progress in traffic prediction, two key challenges remain: (i) limited contextual capacity when modeling complex spatio-temporal dependencies, and (ii) low predictability at fine-grained spatio-temporal points due to heterogeneous patterns. Inspired by Retrieval-Augmented Generation (RAG), we propose RAST, a universal framework that integrates retrieval-augmented mechanisms with spatio-temporal modeling to address these challenges. Our framework consists of three key designs: 1) Decoupled Encoder and Query Generator to capture decoupled spatial and temporal features and construct a fusion query via residual fusion; 2) Spatio-temporal Retrieval Store and Retrievers to maintain and retrieve vectorized fine-grained patterns; and 3) Universal Backbone Predictor that flexibly accommodates pre-trained STGNNs or simple MLP predictors. Extensive experiments on six real-world traffic networks, including large-scale datasets, demonstrate that RAST achieves superior performance while maintaining computational efficiency.

Yiyi Zhang, Xingyu Chen, Kexin Chen et al.

Recent years have witnessed extensive efforts to enhance Large Language Models (LLMs) across various domains, alongside growing attention to their ethical implications. However, a critical challenge remains largely overlooked: LLMs must balance between rejecting harmful requests for safety and accommodating legitimate ones for utility. This paper presents a Direct Preference Optimization (DPO) based alignment framework that achieves better overall performance by addressing this ethical-utility trade-off, using chemical domain applications as a proof-of-concept. Our alignment pipeline starts with a GPT-assisted three-phase data generation scheme, in which we create LibraChemQA, a chemical question-answering dataset comprising 31.6k triplet instances. By incorporating an innovative balanced seed in the data generation process, our framework systematically considers both legitimate and illegitimate requests. The framework also introduces a rephrasing mechanism for efficient data augmentation that enhances the model's chemical comprehension. We further develop a novel hybrid evaluation scheme with LLM judges for precise assessment of both safety and utility. Experimental results demonstrate our model's substantial improvements in overall performance where both safety and utility are considered - the resulting model outperforms leading LLMs including Claude-3, GPT-4o, and LLaMA-3 by margins of 13.44%, 7.16%, and 7.10% respectively on our released benchmark. At the end of this paper, we analyze experimental results obtained from testing DeepSeek-R1 on our benchmark and reveal the critical ethical concerns raised by this highly acclaimed model. We highlight that the long Chain-of-Thought (CoT) reasoning process employed by DeepSeek-R1, as well as other LLMs distilled from it, introduces significant ethical vulnerabilities when exposed to users.