MolEvolve: LLM-Guided Evolutionary Search for Interpretable Molecular Optimization

Despite deep learning's success in chemistry, its impact is hindered by a lack of interpretability and an inability to resolve activity cliffs, where minor structural nuances trigger drastic property shifts. Current representation learning, bound by the similarity principle, often fails to capture these structural-activity discontinuities. To address this, we introduce MolEvolve, an evolutionary framework that reformulates molecular discovery as an autonomous, look-ahead planning problem. Unlike traditional methods that depend on human-engineered features or rigid prior knowledge, MolEvolve leverages a Large Language Model (LLM) to actively explore and evolve a library of executable chemical symbolic operations. By utilizing the LLM to cold start and an Monte Carlo Tree Search (MCTS) engine for test-time planning with external tools (e.g. RDKit), the system self-discovers optimal trajectories autonomously. This process evolves transparent reasoning chains that translate complex structural transformations into actionable, human-readable chemical insights. Experimental results demonstrate that MolEvolve's autonomous search not only evolves transparent, human-readable chemical insights, but also outperforms baselines in both property prediction and molecule optimization tasks.

CyberThreat-Eval: Can Large Language Models Automate Real-World Threat Research?

Analyzing Open Source Intelligence (OSINT) from large volumes of data is critical for drafting and publishing comprehensive CTI reports. This process usually follows a three-stage workflow -- triage, deep search and TI drafting. While Large Language Models (LLMs) offer a promising route toward automation, existing benchmarks still have limitations. These benchmarks often consist of tasks that do not reflect real-world analyst workflows. For example, human analysts rarely receive tasks in the form of multiple-choice questions. Also, existing benchmarks often rely on model-centric metrics that emphasize lexical overlap rather than actionable, detailed insights essential for security analysts. Moreover, they typically fail to cover the complete three-stage workflow. To address these issues, we introduce CyberThreat-Eval, which is collected from the daily CTI workflow of a world-leading company. This expert-annotated benchmark assesses LLMs on practical tasks across all three stages as mentioned above. It utilizes analyst-centric metrics that measure factual accuracy, content quality, and operational costs. Our evaluation using this benchmark reveals important insights into the limitations of current LLMs. For example, LLMs often lack the nuanced expertise required to handle complex details and struggle to distinguish between correct and incorrect information. To address these challenges, the CTI workflow incorporates both external ground-truth databases and human expert knowledge. TRA allows human experts to iteratively provide feedback for continuous improvement. The code is available at \href{https://github.com/xschen-beb/CyberThreat-Eval}{\texttt{GitHub}} and \href{https://huggingface.co/datasets/xse/CyberThreat-Eval}{\texttt{HuggingFace}}.

Review-Then-Refine: A Dynamic Framework for Multi-Hop Question Answering with Temporal Adaptability

Retrieve-augmented generation (RAG) frameworks have emerged as a promising solution to multi-hop question answering(QA) tasks since it enables large language models (LLMs) to incorporate external knowledge and mitigate their inherent knowledge deficiencies. Despite this progress, existing RAG frameworks, which usually follows the retrieve-then-read paradigm, often struggle with multi-hop QA with temporal information since it has difficulty retrieving and synthesizing accurate time-related information. To address the challenge, this paper proposes a novel framework called review-then-refine, which aims to enhance LLM performance in multi-hop QA scenarios with temporal information. Our approach begins with a review phase, where decomposed sub-queries are dynamically rewritten with temporal information, allowing for subsequent adaptive retrieval and reasoning process. In addition, we implement adaptive retrieval mechanism to minimize unnecessary retrievals, thus reducing the potential for hallucinations. In the subsequent refine phase, the LLM synthesizes the retrieved information from each sub-query along with its internal knowledge to formulate a coherent answer. Extensive experimental results across multiple datasets demonstrate the effectiveness of our proposed framework, highlighting its potential to significantly improve multi-hop QA capabilities in LLMs.

CRAG -- Comprehensive RAG Benchmark

Retrieval-Augmented Generation (RAG) has recently emerged as a promising solution to alleviate Large Language Model (LLM)'s deficiency in lack of knowledge. Existing RAG datasets, however, do not adequately represent the diverse and dynamic nature of real-world Question Answering (QA) tasks. To bridge this gap, we introduce the Comprehensive RAG Benchmark (CRAG), a factual question answering benchmark of 4,409 question-answer pairs and mock APIs to simulate web and Knowledge Graph (KG) search. CRAG is designed to encapsulate a diverse array of questions across five domains and eight question categories, reflecting varied entity popularity from popular to long-tail, and temporal dynamisms ranging from years to seconds. Our evaluation on this benchmark highlights the gap to fully trustworthy QA. Whereas most advanced LLMs achieve <=34% accuracy on CRAG, adding RAG in a straightforward manner improves the accuracy only to 44%. State-of-the-art industry RAG solutions only answer 63% questions without any hallucination. CRAG also reveals much lower accuracy in answering questions regarding facts with higher dynamism, lower popularity, or higher complexity, suggesting future research directions. The CRAG benchmark laid the groundwork for a KDD Cup 2024 challenge, attracting thousands of participants and submissions within the first 50 days of the competition. We commit to maintaining CRAG to serve research communities in advancing RAG solutions and general QA solutions.