How well can off-the-shelf LLMs elucidate molecular structures from mass spectra using chain-of-thought reasoning?

Mass spectrometry (MS) is a powerful analytical technique for identifying small molecules, yet determining complete molecular structures directly from tandem mass spectra (MS/MS) remains a long-standing challenge due to complex fragmentation patterns and the vast diversity of chemical space. Recent progress in large language models (LLMs) has shown promise for reasoning-intensive scientific tasks, but their capability for chemical interpretation is still unclear. In this work, we introduce a Chain-of-Thought (CoT) prompting framework and benchmark that evaluate how LLMs reason about mass spectral data to predict molecular structures. We formalize expert chemists' reasoning steps-such as double bond equivalent (DBE) analysis, neutral loss identification, and fragment assembly-into structured prompts and assess multiple state-of-the-art LLMs (Claude-3.5-Sonnet, GPT-4o-mini, and Llama-3 series) in a zero-shot setting using the MassSpecGym dataset. Our evaluation across metrics of SMILES validity, formula consistency, and structural similarity reveals that while LLMs can produce syntactically valid and partially plausible structures, they fail to achieve chemical accuracy or link reasoning to correct molecular predictions. These findings highlight both the interpretive potential and the current limitations of LLM-based reasoning for molecular elucidation, providing a foundation for future work that combines domain knowledge and reinforcement learning to achieve chemically grounded AI reasoning.

Not All Steps are Informative: On the Linearity of LLMs' RLVR Training

Reinforcement learning with verifiable rewards (RLVR) has become a central component of large language model (LLM) post-training. Unlike supervised fine-tuning (SFT), RLVR lets an LLM generate multiple candidate solutions and reinforces those that lead to a verifiably correct final answer. However, in practice, RLVR often requires thousands of training steps to reach strong performance, incurring substantial computation largely attributed to prolonged exploration. In this work, we make a surprising observation: during RLVR, LLMs evolve in a strongly linear manner. Specifically, both model weights and model output log-probabilities exhibit strong linear correlations with RL training steps. This suggests that RLVR predominantly amplifies trends that emerge early in training, rather than continuously discovering new behaviors throughout the entire optimization trajectory. Motivated by this linearity, we investigate whether future model states can be predicted from intermediate checkpoints via extrapolation, avoiding continued expensive training. We show that Weight Extrapolation produces models with performance comparable to standard RL training while requiring significantly less computation. Moreover, Logits Extrapolation consistently outperforms continued RL training on all four benchmarks by extrapolating beyond the step range where RL training remains stable.

AncientBench: Towards Comprehensive Evaluation on Excavated and Transmitted Chinese Corpora

Comprehension of ancient texts plays an important role in archaeology and understanding of Chinese history and civilization. The rapid development of large language models needs benchmarks that can evaluate their comprehension of ancient characters. Existing Chinese benchmarks are mostly targeted at modern Chinese and transmitted documents in ancient Chinese, but the part of excavated documents in ancient Chinese is not covered. To meet this need, we propose the AncientBench, which aims to evaluate the comprehension of ancient characters, especially in the scenario of excavated documents. The AncientBench is divided into four dimensions, which correspond to the four competencies of ancient character comprehension: glyph comprehension, pronunciation comprehension, meaning comprehension, and contextual comprehension. The benchmark also contains ten tasks, including radical, phonetic radical, homophone, cloze, translation, and more, providing a comprehensive framework for evaluation. We convened archaeological researchers to conduct experimental evaluations, proposed an ancient model as baseline, and conducted extensive experiments on the currently best-performing large language models. The experimental results reveal the great potential of large language models in ancient textual scenarios as well as the gap with humans. Our research aims to promote the development and application of large language models in the field of archaeology and ancient Chinese language.

Beyond empirical models: Discovering new constitutive laws in solids with graph-based equation discovery

Constitutive models are fundamental to solid mechanics and materials science, underpinning the quantitative description and prediction of material responses under diverse loading conditions. Traditional phenomenological models, which are derived through empirical fitting, often lack generalizability and rely heavily on expert intuition and predefined functional forms. In this work, we propose a graph-based equation discovery framework for the automated discovery of constitutive laws directly from multisource experimental data. This framework expresses equations as directed graphs, where nodes represent operators and variables, edges denote computational relations, and edge features encode parametric dependencies. This enables the generation and optimization of free-form symbolic expressions with undetermined material-specific parameters. Through the proposed framework, we have discovered new constitutive models for strain-rate effects in alloy steel materials and the deformation behavior of lithium metal. Compared with conventional empirical models, these new models exhibit compact analytical structures and achieve higher accuracy. The proposed graph-based equation discovery framework provides a generalizable and interpretable approach for data-driven scientific modelling, particularly in contexts where traditional empirical formulations are inadequate for representing complex physical phenomena.

Enhancing Large Language Model Reasoning with Reward Models: An Analytical Survey

Reward models (RMs) play a critical role in enhancing the reasoning performance of LLMs. For example, they can provide training signals to finetune LLMs during reinforcement learning (RL) and help select the best answer from multiple candidates during inference. In this paper, we provide a systematic introduction to RMs, along with a comprehensive survey of their applications in LLM reasoning. We first review fundamental concepts of RMs, including their architectures, training methodologies, and evaluation techniques. Then, we explore their key applications: (1) guiding generation and selecting optimal outputs during LLM inference, (2) facilitating data synthesis and iterative self-improvement for LLMs, and (3) providing training signals in RL-based finetuning. Finally, we address critical open questions regarding the selection, generalization, evaluation, and enhancement of RMs, based on existing research and our own empirical findings. Our analysis aims to provide actionable insights for the effective deployment and advancement of RMs for LLM reasoning.

Secure ISAC with Fluid Antenna Systems: Joint Precoding and Port Selection

This paper presents a novel framework for enhancing physical-layer security in integrated sensing and communication (ISAC) systems by leveraging the reconfigurability of fluid antenna systems (FAS). We propose a joint precoding and port selection (JPPS) strategy that maximizes the sum secrecy rate while simultaneously ensuring reliable radar sensing. The problem is formulated using fractional programming (FP) and solved through an iterative algorithm that integrates FP transformations with successive convex approximation (SCA). To reduce computational complexity, we further develop low-complexity schemes based on zero-forcing (ZF) precoding, combined with greedy port selection and trace-inverse minimization. Simulation results demonstrate substantial improvements in both secrecy performance and sensing accuracy compared to conventional baselines, across a wide range of FAS ports, user loads, and sensing targets. These findings highlight the critical importance of FAS geometry optimization in enabling secure and efficient joint communication-sensing for next-generation wireless networks.

Sensitivity-LoRA: Low-Load Sensitivity-Based Fine-Tuning for Large Language Models

Large Language Models (LLMs) have transformed both everyday life and scientific research. However, adapting LLMs from general-purpose models to specialized tasks remains challenging, particularly in resource-constrained environments. Low-Rank Adaptation (LoRA), a prominent method within Parameter-Efficient Fine-Tuning (PEFT), has emerged as a promising approach to LLMs by approximating model weight updates using low-rank decomposition. However, LoRA is limited by its uniform rank ( r ) allocation to each incremental matrix, and existing rank allocation techniques aimed at addressing this issue remain computationally inefficient, complex, and unstable, hindering practical applications. To address these limitations, we propose Sensitivity-LoRA, an efficient fine-tuning method that dynamically allocates ranks to weight matrices based on both their global and local sensitivities. It leverages the second-order derivatives (Hessian Matrix) of the loss function to effectively capture weight sensitivity, enabling optimal rank allocation with minimal computational overhead. Our experimental results have demonstrated robust effectiveness, efficiency and stability of Sensitivity-LoRA across diverse tasks and benchmarks.

AdsQA: Towards Advertisement Video Understanding

Large language models (LLMs) have taken a great step towards AGI. Meanwhile, an increasing number of domain-specific problems such as math and programming boost these general-purpose models to continuously evolve via learning deeper expertise. Now is thus the time further to extend the diversity of specialized applications for knowledgeable LLMs, though collecting high quality data with unexpected and informative tasks is challenging. In this paper, we propose to use advertisement (ad) videos as a challenging test-bed to probe the ability of LLMs in perceiving beyond the objective physical content of common visual domain. Our motivation is to take full advantage of the clue-rich and information-dense ad videos' traits, e.g., marketing logic, persuasive strategies, and audience engagement. Our contribution is three-fold: (1) To our knowledge, this is the first attempt to use ad videos with well-designed tasks to evaluate LLMs. We contribute AdsQA, a challenging ad Video QA benchmark derived from 1,544 ad videos with 10,962 clips, totaling 22.7 hours, providing 5 challenging tasks. (2) We propose ReAd-R, a Deepseek-R1 styled RL model that reflects on questions, and generates answers via reward-driven optimization. (3) We benchmark 14 top-tier LLMs on AdsQA, and our \texttt{ReAd-R}~achieves the state-of-the-art outperforming strong competitors equipped with long-chain reasoning capabilities by a clear margin.

REMOTE: A Unified Multimodal Relation Extraction Framework with Multilevel Optimal Transport and Mixture-of-Experts

Multimodal relation extraction (MRE) is a crucial task in the fields of Knowledge Graph and Multimedia, playing a pivotal role in multimodal knowledge graph construction. However, existing methods are typically limited to extracting a single type of relational triplet, which restricts their ability to extract triplets beyond the specified types. Directly combining these methods fails to capture dynamic cross-modal interactions and introduces significant computational redundancy. Therefore, we propose a novel \textit{unified multimodal Relation Extraction framework with Multilevel Optimal Transport and mixture-of-Experts}, termed REMOTE, which can simultaneously extract intra-modal and inter-modal relations between textual entities and visual objects. To dynamically select optimal interaction features for different types of relational triplets, we introduce mixture-of-experts mechanism, ensuring the most relevant modality information is utilized. Additionally, considering that the inherent property of multilayer sequential encoding in existing encoders often leads to the loss of low-level information, we adopt a multilevel optimal transport fusion module to preserve low-level features while maintaining multilayer encoding, yielding more expressive representations. Correspondingly, we also create a Unified Multimodal Relation Extraction (UMRE) dataset to evaluate the effectiveness of our framework, encompassing diverse cases where the head and tail entities can originate from either text or image. Extensive experiments show that REMOTE effectively extracts various types of relational triplets and achieves state-of-the-art performanc on almost all metrics across two other public MRE datasets. We release our resources at https://github.com/Nikol-coder/REMOTE.

Explaining Black-box Language Models with Knowledge Probing Systems: A Post-hoc Explanation Perspective

Pre-trained Language Models (PLMs) are trained on large amounts of unlabeled data, yet they exhibit remarkable reasoning skills. However, the trustworthiness challenges posed by these black-box models have become increasingly evident in recent years. To alleviate this problem, this paper proposes a novel Knowledge-guided Probing approach called KnowProb in a post-hoc explanation way, which aims to probe whether black-box PLMs understand implicit knowledge beyond the given text, rather than focusing only on the surface level content of the text. We provide six potential explanations derived from the underlying content of the given text, including three knowledge-based understanding and three association-based reasoning. In experiments, we validate that current small-scale (or large-scale) PLMs only learn a single distribution of representation, and still face significant challenges in capturing the hidden knowledge behind a given text. Furthermore, we demonstrate that our proposed approach is effective for identifying the limitations of existing black-box models from multiple probing perspectives, which facilitates researchers to promote the study of detecting black-box models in an explainable way.