Scientific Hypothesis Generation and Validation: Methods, Datasets, and Future Directions

Large Language Models (LLMs) are transforming scientific hypothesis generation and validation by enabling information synthesis, latent relationship discovery, and reasoning augmentation. This survey provides a structured overview of LLM-driven approaches, including symbolic frameworks, generative models, hybrid systems, and multi-agent architectures. We examine techniques such as retrieval-augmented generation, knowledge-graph completion, simulation, causal inference, and tool-assisted reasoning, highlighting trade-offs in interpretability, novelty, and domain alignment. We contrast early symbolic discovery systems (e.g., BACON, KEKADA) with modern LLM pipelines that leverage in-context learning and domain adaptation via fine-tuning, retrieval, and symbolic grounding. For validation, we review simulation, human-AI collaboration, causal modeling, and uncertainty quantification, emphasizing iterative assessment in open-world contexts. The survey maps datasets across biomedicine, materials science, environmental science, and social science, introducing new resources like AHTech and CSKG-600. Finally, we outline a roadmap emphasizing novelty-aware generation, multimodal-symbolic integration, human-in-the-loop systems, and ethical safeguards, positioning LLMs as agents for principled, scalable scientific discovery.

LENSLLM: Unveiling Fine-Tuning Dynamics for LLM Selection

The proliferation of open-sourced Large Language Models (LLMs) and diverse downstream tasks necessitates efficient model selection, given the impracticality of fine-tuning all candidates due to computational constraints. Despite the recent advances in LLM selection, a fundamental research question largely remains nascent: how can we model the dynamic behaviors of LLMs during fine-tuning, thereby enhancing our understanding of their generalization performance across diverse downstream tasks? In this work, we propose a novel theoretical framework that provides a proper lens to assess the generalization capabilities of LLMs, thereby enabling accurate and efficient LLM selection for downstream applications. In particular, we first derive a Hessian-based PAC-Bayes generalization bound that unveils fine-tuning dynamics of LLMs and then introduce LENSLLM, a Neural Tangent Kernel(NTK)-based Rectified Scaling Model that enables accurate performance predictions across diverse tasks while maintaining computational efficiency. Extensive empirical results on 3 large-scale benchmarks demonstrate that our model achieves up to 91.1% accuracy and reduces up to 88.5% computational cost in LLM selection, outperforming 5 state-of-the-art methods. We open-source our proposed LENSLLM model and corresponding results at the Github link: https://github.com/Susan571/LENSLLM.git.

Are Vision LLMs Road-Ready? A Comprehensive Benchmark for Safety-Critical Driving Video Understanding

Vision Large Language Models (VLLMs) have demonstrated impressive capabilities in general visual tasks such as image captioning and visual question answering. However, their effectiveness in specialized, safety-critical domains like autonomous driving remains largely unexplored. Autonomous driving systems require sophisticated scene understanding in complex environments, yet existing multimodal benchmarks primarily focus on normal driving conditions, failing to adequately assess VLLMs' performance in safety-critical scenarios. To address this, we introduce DVBench, a pioneering benchmark designed to evaluate the performance of VLLMs in understanding safety-critical driving videos. Built around a hierarchical ability taxonomy that aligns with widely adopted frameworks for describing driving scenarios used in assessing highly automated driving systems, DVBench features 10,000 multiple-choice questions with human-annotated ground-truth answers, enabling a comprehensive evaluation of VLLMs' capabilities in perception and reasoning. Experiments on 14 SOTA VLLMs, ranging from 0.5B to 72B parameters, reveal significant performance gaps, with no model achieving over 40% accuracy, highlighting critical limitations in understanding complex driving scenarios. To probe adaptability, we fine-tuned selected models using domain-specific data from DVBench, achieving accuracy gains ranging from 5.24 to 10.94 percentage points, with relative improvements of up to 43.59%. This improvement underscores the necessity of targeted adaptation to bridge the gap between general-purpose VLLMs and mission-critical driving applications. DVBench establishes an essential evaluation framework and research roadmap for developing VLLMs that meet the safety and robustness requirements for real-world autonomous systems. We released the benchmark toolbox and the fine-tuned model at: https://github.com/tong-zeng/DVBench.git.

Structure-Accurate Medical Image Translation based on Dynamic Frequency Balance and Knowledge Guidance

Multimodal medical images play a crucial role in the precise and comprehensive clinical diagnosis. Diffusion model is a powerful strategy to synthesize the required medical images. However, existing approaches still suffer from the problem of anatomical structure distortion due to the overfitting of high-frequency information and the weakening of low-frequency information. Thus, we propose a novel method based on dynamic frequency balance and knowledge guidance. Specifically, we first extract the low-frequency and high-frequency components by decomposing the critical features of the model using wavelet transform. Then, a dynamic frequency balance module is designed to adaptively adjust frequency for enhancing global low-frequency features and effective high-frequency details as well as suppressing high-frequency noise. To further overcome the challenges posed by the large differences between different medical modalities, we construct a knowledge-guided mechanism that fuses the prior clinical knowledge from a visual language model with visual features, to facilitate the generation of accurate anatomical structures. Experimental evaluations on multiple datasets show the proposed method achieves significant improvements in qualitative and quantitative assessments, verifying its effectiveness and superiority.

A Knowledge-guided Adversarial Defense for Resisting Malicious Visual Manipulation

Malicious applications of visual manipulation have raised serious threats to the security and reputation of users in many fields. To alleviate these issues, adversarial noise-based defenses have been enthusiastically studied in recent years. However, ``data-only" methods tend to distort fake samples in the low-level feature space rather than the high-level semantic space, leading to limitations in resisting malicious manipulation. Frontier research has shown that integrating knowledge in deep learning can produce reliable and generalizable solutions. Inspired by these, we propose a knowledge-guided adversarial defense (KGAD) to actively force malicious manipulation models to output semantically confusing samples. Specifically, in the process of generating adversarial noise, we focus on constructing significant semantic confusions at the domain-specific knowledge level, and exploit a metric closely related to visual perception to replace the general pixel-wise metrics. The generated adversarial noise can actively interfere with the malicious manipulation model by triggering knowledge-guided and perception-related disruptions in the fake samples. To validate the effectiveness of the proposed method, we conduct qualitative and quantitative experiments on human perception and visual quality assessment. The results on two different tasks both show that our defense provides better protection compared to state-of-the-art methods and achieves great generalizability.

Improving Adversarial Robustness via Phase and Amplitude-aware Prompting

Deep neural networks are found to be vulnerable to adversarial noises. The prompt-based defense has been increasingly studied due to its high efficiency. However, existing prompt-based defenses mainly exploited mixed prompt patterns, where critical patterns closely related to object semantics lack sufficient focus. The phase and amplitude spectra have been proven to be highly related to specific semantic patterns and crucial for robustness. To this end, in this paper, we propose a Phase and Amplitude-aware Prompting (PAP) defense. Specifically, we construct phase-level and amplitude-level prompts for each class, and adjust weights for prompting according to the model's robust performance under these prompts during training. During testing, we select prompts for each image using its predicted label to obtain the prompted image, which is inputted to the model to get the final prediction. Experimental results demonstrate the effectiveness of our method.

MetaScientist: A Human-AI Synergistic Framework for Automated Mechanical Metamaterial Design

The discovery of novel mechanical metamaterials, whose properties are dominated by their engineered structures rather than chemical composition, is a knowledge-intensive and resource-demanding process. To accelerate the design of novel metamaterials, we present MetaScientist, a human-in-the-loop system that integrates advanced AI capabilities with expert oversight with two primary phases: (1) hypothesis generation, where the system performs complex reasoning to generate novel and scientifically sound hypotheses, supported with domain-specific foundation models and inductive biases retrieved from existing literature; (2) 3D structure synthesis, where a 3D structure is synthesized with a novel 3D diffusion model based on the textual hypothesis and refined it with a LLM-based refinement model to achieve better structure properties. At each phase, domain experts iteratively validate the system outputs, and provide feedback and supplementary materials to ensure the alignment of the outputs with scientific principles and human preferences. Through extensive evaluation from human scientists, MetaScientist is able to deliver novel and valid mechanical metamaterial designs that have the potential to be highly impactful in the metamaterial field.

Enhancing Temporal Link Prediction with HierTKG: A Hierarchical Temporal Knowledge Graph Framework

The rapid spread of misinformation on social media, especially during crises, challenges public decision-making. To address this, we propose HierTKG, a framework combining Temporal Graph Networks (TGN) and hierarchical pooling (DiffPool) to model rumor dynamics across temporal and structural scales. HierTKG captures key propagation phases, enabling improved temporal link prediction and actionable insights for misinformation control. Experiments demonstrate its effectiveness, achieving an MRR of 0.9845 on ICEWS14 and 0.9312 on WikiData, with competitive performance on noisy datasets like PHEME (MRR: 0.8802). By modeling structured event sequences and dynamic social interactions, HierTKG adapts to diverse propagation patterns, offering a scalable and robust solution for real-time analysis and prediction of rumor spread, aiding proactive intervention strategies.

Motion Artifact Removal in Pixel-Frequency Domain via Alternate Masks and Diffusion Model

Motion artifacts present in magnetic resonance imaging (MRI) can seriously interfere with clinical diagnosis. Removing motion artifacts is a straightforward solution and has been extensively studied. However, paired data are still heavily relied on in recent works and the perturbations in \textit{k}-space (frequency domain) are not well considered, which limits their applications in the clinical field. To address these issues, we propose a novel unsupervised purification method which leverages pixel-frequency information of noisy MRI images to guide a pre-trained diffusion model to recover clean MRI images. Specifically, considering that motion artifacts are mainly concentrated in high-frequency components in \textit{k}-space, we utilize the low-frequency components as the guide to ensure correct tissue textures. Additionally, given that high-frequency and pixel information are helpful for recovering shape and detail textures, we design alternate complementary masks to simultaneously destroy the artifact structure and exploit useful information. Quantitative experiments are performed on datasets from different tissues and show that our method achieves superior performance on several metrics. Qualitative evaluations with radiologists also show that our method provides better clinical feedback. Our code is available at https://github.com/medcx/PFAD.

Rethinking the Uncertainty: A Critical Review and Analysis in the Era of Large Language Models

In recent years, Large Language Models (LLMs) have become fundamental to a broad spectrum of artificial intelligence applications. As the use of LLMs expands, precisely estimating the uncertainty in their predictions has become crucial. Current methods often struggle to accurately identify, measure, and address the true uncertainty, with many focusing primarily on estimating model confidence. This discrepancy is largely due to an incomplete understanding of where, when, and how uncertainties are injected into models. This paper introduces a comprehensive framework specifically designed to identify and understand the types and sources of uncertainty, aligned with the unique characteristics of LLMs. Our framework enhances the understanding of the diverse landscape of uncertainties by systematically categorizing and defining each type, establishing a solid foundation for developing targeted methods that can precisely quantify these uncertainties. We also provide a detailed introduction to key related concepts and examine the limitations of current methods in mission-critical and safety-sensitive applications. The paper concludes with a perspective on future directions aimed at enhancing the reliability and practical adoption of these methods in real-world scenarios.