Shuhao Zhang

Kaixuan Zhang, Yunfan Cui, Shuhao Zhang et al.

The rapid expansion of Transformer-based large language models has dramatically increased the need for high-performance GPUs. As a result, there is growing demand for fast, accurate, and widely generalizable GPU performance models to support next-generation hardware selection and system-level exploration. However, current data-driven methods are limited, exhibiting poor generalization across hardware and inadequate modeling of complex production-level kernels common in modern inference stacks. To address these issues, we present PipeWeave, a unified GPU modeling framework. This approach first employs an analytical model to quantify a given kernel's demands on the GPU's heterogeneous instruction pipelines. These analytical features are then fed into a machine learning (ML) model to capture complex cross-pipeline interactions and resource dependencies, enabling high-fidelity performance prediction. Our evaluation across 11 GPU types from four generations of major architectures on two widely-used serving systems demonstrates that PipeWeave delivers high fidelity and strong generalizability. It achieves accurate predictions, with only 6.1% average error at the kernel level and 8.5% for end-to-end inference -- reducing the error of state-of-the-art methods by 6.7x and 4.4x, respectively. We also demonstrate PipeWeave's value "beyond simulation" by utilizing its performance ceiling to diagnose implementation shortcomings and guide the optimization of a production fused MoE Triton kernel, achieving up to 1.7x speedup. Code is available https://github.com/zksainx/pipeweave.

Youjun Xu, Jinchuan Xiao, Chia-Han Chou et al.

Molecular structures are always depicted as 2D printed form in scientific documents like journal papers and patents. However, these 2D depictions are not machine-readable. Due to a backlog of decades and an increasing amount of these printed literature, there is a high demand for the translation of printed depictions into machine-readable formats, which is known as Optical Chemical Structure Recognition (OCSR). Most OCSR systems developed over the last three decades follow a rule-based approach where the key step of vectorization of the depiction is based on the interpretation of vectors and nodes as bonds and atoms. Here, we present a practical software MolMiner, which is primarily built up using deep neural networks originally developed for semantic segmentation and object detection to recognize atom and bond elements from documents. These recognized elements can be easily connected as a molecular graph with distance-based construction algorithm. We carefully evaluate our software on four benchmark datasets with the state-of-the-art performance. Various real application scenarios are also tested, yielding satisfactory outcomes. The free download links of Mac and Windows versions are available: Mac: https://molminer-cdn.iipharma.cn/pharma-mind/artifact/latest/mac/PharmaMind-mac-latest-setup.dmg and Windows: https://molminer-cdn.iipharma.cn/pharma-mind/artifact/latest/win/PharmaMind-win-latest-setup.exe

Shuhao Zhang, Jiarui Li, Qi Cao et al.

Prompt-injection detectors are heterogeneous: each is strong on a different slice of attacks, and none is always reliable. Yet existing systems still treat detection as a fixed single-detector pipeline, committing every request to one detector's blind spots. We reframe defense as detector allocation: given a heterogeneous pool, decide per request which detectors to run and whether to escalate to an LLM judge. Our framework SCOUT (Scalable and Controllable Outcome-prediction for Uncertainty-aware Triage) makes this decision dynamic by predicting each detector's per-sample reliability and latency from how it behaved on similar past inputs, and exposes a single safety-utility threshold to the operator (where utility bundles benign-pass rate and wall-clock). To evaluate this setting, we build SCOUT-450, a benchmark that captures the structurally complex, agent-facing injections that older prompt-injection sets under-represent. On SCOUT-450, a safety-oriented operating point reduces attack-success rate by 46% and total wall-clock by 40% relative to an always-on GPT-4o judge, at a 5.1-point benign-utility drop. SCOUT also transfers to three external benchmarks (BIPIA, IPI, and IHEval), improving the safety-utility frontier.

Shuhao Zhang, Yuli Chen, Jiale Han et al.

Watermarking provides a critical safeguard for large language model (LLM) services by facilitating the detection of LLM-generated text. Correspondingly, stealing watermark algorithms (SWAs) derive watermark information from watermarked texts generated by victim LLMs to craft highly targeted adversarial attacks, which compromise the reliability of watermarks. Existing SWAs rely on fixed strategies, overlooking the non-uniform distribution of stolen watermark information and the dynamic nature of real-world LLM generation processes. To address these limitations, we propose Adaptive Stealing (AS), a novel SWA featuring enhanced design flexibility through Position-Based Seal Construction and Adaptive Selection modules. AS operates by defining multiple attack perspectives derived from distinct activation states of contextually ordered tokens. During attack execution, AS dynamically selects the optimal perspective based on watermark compatibility, generation priority, and dynamic generation relevance. Our experiments demonstrate that AS significantly increases steal efficiency against target watermarks under identical experimental conditions. These findings highlight the need for more robust LLM watermarks to withstand potential attacks. We release our code to the community for future research\footnote{https://github.com/DrankXs/AdaptiveStealingWatermark}.

Shuhan Qi, Shuhao Zhang, Qiang Wang et al.

Value-decomposition methods, which reduce the difficulty of a multi-agent system by decomposing the joint state-action space into local observation-action spaces, have become popular in cooperative multi-agent reinforcement learning (MARL). However, value-decomposition methods still have the problems of tremendous sample consumption for training and lack of active exploration. In this paper, we propose a scalable value-decomposition exploration (SVDE) method, which includes a scalable training mechanism, intrinsic reward design, and explorative experience replay. The scalable training mechanism asynchronously decouples strategy learning with environmental interaction, so as to accelerate sample generation in a MapReduce manner. For the problem of lack of exploration, an intrinsic reward design and explorative experience replay are proposed, so as to enhance exploration to produce diverse samples and filter non-novel samples, respectively. Empirically, our method achieves the best performance on almost all maps compared to other popular algorithms in a set of StarCraft II micromanagement games. A data-efficiency experiment also shows the acceleration of SVDE for sample collection and policy convergence, and we demonstrate the effectiveness of factors in SVDE through a set of ablation experiments.

Shuhan Qi, Shuhao Zhang, Xiaohan Hou et al.

Multi-agent reinforcement learning for incomplete information environments has attracted extensive attention from researchers. However, due to the slow sample collection and poor sample exploration, there are still some problems in multi-agent reinforcement learning, such as unstable model iteration and low training efficiency. Moreover, most of the existing distributed framework are proposed for single-agent reinforcement learning and not suitable for multi-agent. In this paper, we design an distributed MARL framework based on the actor-work-learner architecture. In this framework, multiple asynchronous environment interaction modules can be deployed simultaneously, which greatly improves the sample collection speed and sample diversity. Meanwhile, to make full use of computing resources, we decouple the model iteration from environment interaction, and thus accelerate the policy iteration. Finally, we verified the effectiveness of propose framework in MaCA military simulation environment and the SMAC 3D realtime strategy gaming environment with imcomplete information characteristics.

Shuhao Zhang, Xianzhi Zeng, Yuhao Wu et al.

Large Language Models (LLMs) have demonstrated extraordinary performance across a broad array of applications, from traditional language processing tasks to interpreting structured sequences like time-series data. Yet, their effectiveness in fast-paced, online decision-making environments requiring swift, accurate, and concurrent responses poses a significant challenge. This paper introduces TStreamLLM, a revolutionary framework integrating Transactional Stream Processing (TSP) with LLM management to achieve remarkable scalability and low latency. By harnessing the scalability, consistency, and fault tolerance inherent in TSP, TStreamLLM aims to manage continuous & concurrent LLM updates and usages efficiently. We showcase its potential through practical use cases like real-time patient monitoring and intelligent traffic management. The exploration of synergies between TSP and LLM management can stimulate groundbreaking developments in AI and database research. This paper provides a comprehensive overview of challenges and opportunities in this emerging field, setting forth a roadmap for future exploration and development.

Yizhu Wen, Shuhao Zhang, Nan Zhang et al.

Retrieval-augmented text-to-music (TTM) systems augment underspecified user prompts using captions retrieved from a music caption dataset. This design introduces an integrity dependency on the music knowledge database. We show that an attacker can poison the database by injecting a small number of crafted music captions, causing the system to retrieve malicious captions that bias prompt augmentation and steer generation away from the user's intended function, without modifying the user prompt, retriever, or generator. To achieve the music caption poisoning attack, we propose a dual-layer caption poisoning strategy that preserves high-level retrieval anchors while injecting low-level acoustic descriptors to steer prompt augmentation and downstream music generation toward an attacker-chosen target intent. In a MusicCaps knowledge database, CLAP retriever, and MusicGen pipeline, poisoned generations move substantially closer to the attacker's target, while remaining comparably aligned with the original user query. These results expose a practical integrity risk for retrieval-augmented creative AI systems. Our demo can be found at: https://yizhu-wen.github.io/Mental-Damage/

Dandan Zhao, Karthick Sharma, Hongpeng Yin et al.

Fault diagnosis (FD) is essential for maintaining operational safety and minimizing economic losses by detecting system abnormalities. Recently, deep learning (DL)-driven FD methods have gained prominence, offering significant improvements in precision and adaptability through the utilization of extensive datasets and advanced DL models. Modern industrial environments, however, demand FD methods that can handle new fault types, dynamic conditions, large-scale data, and provide real-time responses with minimal prior information. Although online continual learning (OCL) demonstrates potential in addressing these requirements by enabling DL models to continuously learn from streaming data, it faces challenges such as data redundancy, imbalance, and limited labeled data. To overcome these limitations, we propose SRTFD, a scalable real-time fault diagnosis framework that enhances OCL with three critical methods: Retrospect Coreset Selection (RCS), which selects the most relevant data to reduce redundant training and improve efficiency; Global Balance Technique (GBT), which ensures balanced coreset selection and robust model performance; and Confidence and Uncertainty-driven Pseudo-label Learning (CUPL), which updates the model using unlabeled data for continuous adaptation. Extensive experiments on a real-world dataset and two public simulated datasets demonstrate SRTFD's effectiveness and potential for providing advanced, scalable, and precise fault diagnosis in modern industrial systems.

Qi Cao, Shuhao Zhang, Ruizhe Zhou et al.

Model routing chooses which language model to use for each query. By sending easy queries to cheaper models and hard queries to stronger ones, it can significantly reduce inference cost while maintaining high accuracy. However, most existing routers treat this as a fixed choice among a small set of models, which makes them hard to adapt to new models or changing budget constraints. In this paper, we propose SCOPE (Scalable and Controllable Outcome Performance Estimator), a routing framework that goes beyond model selection by predicting their cost and performance. Trained with reinforcement learning, SCOPE makes reasoning-based predictions by retrieving how models behave on similar problems, rather than relying on fixed model names, enabling it to work with new, unseen models. Moreover, by explicitly predicting how accurate and how expensive a model will be, it turns routing into a dynamic decision problem, allowing users to easily control the trade-off between accuracy and cost. Experiments show that SCOPE is more than just a cost-saving tool. It flexibly adapts to user needs: it can boost accuracy by up to 25.7% when performance is the priority, or cut costs by up to 95.1% when efficiency matters most.

Luan Zhang, Dandan Song, Zhijing Wu et al.

Tool-integrated reasoning (TIR) enables large language models (LLMs) to enhance their capabilities by interacting with external tools, such as code interpreters (CI). Most recent studies focus on exploring various methods to equip LLMs with the ability to use tools. However, how to further boost the reasoning ability of already tool-capable LLMs at inference time remains underexplored. Improving reasoning at inference time requires no additional training and can help LLMs better leverage tools to solve problems. We observe that, during tool-capable LLM inference, both the number and the proportion of erroneous tool calls are negatively correlated with answer correctness. Moreover, erroneous tool calls are typically resolved successfully within a few subsequent turns. If not, LLMs often struggle to resolve such errors even with many additional turns. Building on the above observations, we propose PruneTIR, a rather effective yet efficient framework that enhances the tool-integrated reasoning at inference time. During LLM inference, PruneTIR prunes trajectories, resamples tool calls, and suspends tool usage through three components: Success-Triggered Pruning, Stuck-Triggered Pruning and Resampling, and Retry-Triggered Tool Suspension. These three components enable PruneTIR to mitigate the negative impact of erroneous tool calls and prevent LLMs from getting stuck in repeated failed resolution attempts, thereby improving overall LLM performance. Extensive experimental results demonstrate the effectiveness of PruneTIR, which significantly improves Pass@1 and efficiency while reducing the working context length for tool-capable LLMs.

Yuli Chen, Bo Cheng, Jiale Han et al.

Pruning has recently been widely adopted to reduce the parameter scale and improve the inference efficiency of Large Language Models (LLMs). Mainstream pruning techniques often rely on uniform layerwise pruning strategies, which can lead to severe performance degradation at high sparsity levels. Recognizing the varying contributions of different layers in LLMs, recent studies have shifted their focus toward non-uniform layerwise pruning. However, these approaches often rely on pre-defined values, which can result in suboptimal performance. To overcome these limitations, we propose a novel method called Dynamic Layerwise Pruning (DLP). This approach adaptively determines the relative importance of each layer by integrating model weights with input activation information, assigning pruning rates accordingly. Experimental results show that DLP effectively preserves model performance at high sparsity levels across multiple LLMs. Specifically, at 70% sparsity, DLP reduces the perplexity of LLaMA2-7B by 7.79 and improves the average accuracy by 2.7% compared to state-of-the-art methods. Moreover, DLP is compatible with various existing LLM compression techniques and can be seamlessly integrated into Parameter-Efficient Fine-Tuning (PEFT). We release the code at https://github.com/ironartisan/DLP to facilitate future research.

Yuhao Wu, Tongjun Shi, Karthick Sharma et al.

Large Language Models (LLMs) serve as repositories of extensive world knowledge, enabling them to perform tasks such as question-answering and fact-checking. However, this knowledge can become obsolete as global contexts change. In this paper, we introduce a novel problem in the realm of continual learning: Online Continual Knowledge Learning (OCKL). This problem formulation aims to manage the dynamic nature of world knowledge in LMs under real-time constraints. We propose a new benchmark and evaluation metric designed to measure both the rate of new knowledge acquisition and the retention of previously learned knowledge. Our empirical evaluation, conducted using a variety of state-of-the-art methods, establishes robust base-lines for OCKL. Our results reveal that existing continual learning approaches are unfortunately insufficient for tackling the unique challenges posed by OCKL. We identify key factors that influence the trade-off between knowledge acquisition and retention, thereby advancing our understanding of how to train LMs in a continually evolving environment.

Qi Cao, Yufan Wang, Peijia Qin et al.

Large language models (LLMs) often expose useful signals of self-monitoring: before solving a problem, they can estimate whether they are likely to succeed, and after solving it, they can judge whether their answer is likely to be correct. However, these signals are typically measured or elicited in isolation, rather than used to control inference. In this work, we ask whether LLMs possess latent metacognitive ability that can be turned into effective test-time control. Inspired by the Nelson--Narens theory from cognitive psychology, we propose a metacognitive harness that separates monitoring from reasoning. For each problem, the model first reports a pre-solve feeling-of-knowing (FOK) signal; after each solve attempt, it reports a post-solve judgment-of-learning (JOL) signal. Rather than treating these signals as passive confidence estimates, the harness turns them into an explicit control interface for reasoning: it decides when to trust the current solution, when to retry with compact metacognitive feedback, and when to pass multiple attempts to a final aggregator. Across text, code, and multimodal reasoning benchmarks, our harness substantially improves a fixed Claude Sonnet-4.6 base model without parameter updates or benchmark-specific fine-tuning. On the evaluated public benchmark snapshots, it raises pooled accuracy from 48.3 to 56.9 and exceeds the strongest listed leaderboard entries on the three primary evaluation settings: HLE-Verified, LiveCodeBench v6, and R-Bench-V. These results suggest that strong LLMs may already possess useful metacognitive ability, but require an explicit control harness to act on it during reasoning.

Huipeng Ma, Luan Zhang, Dandan Song et al.

In multi-hop reasoning, multi-round retrieval-augmented generation (RAG) methods typically rely on LLM-generated content as the retrieval query. However, these approaches are inherently vulnerable to knowledge overshadowing - a phenomenon where critical information is overshadowed during generation. As a result, the LLM-generated content may be incomplete or inaccurate, leading to irrelevant retrieval and causing error accumulation during the iteration process. To address this challenge, we propose ActiShade, which detects and activates overshadowed knowledge to guide large language models (LLMs) in multi-hop reasoning. Specifically, ActiShade iteratively detects the overshadowed keyphrase in the given query, retrieves documents relevant to both the query and the overshadowed keyphrase, and generates a new query based on the retrieved documents to guide the next-round iteration. By supplementing the overshadowed knowledge during the formulation of next-round queries while minimizing the introduction of irrelevant noise, ActiShade reduces the error accumulation caused by knowledge overshadowing. Extensive experiments show that ActiShade outperforms existing methods across multiple datasets and LLMs.

Shuhao Zhang, Bo Cheng, Jiale Han et al.

Text watermarking provides an effective solution for identifying synthetic text generated by large language models. However, existing techniques often focus on satisfying specific criteria while ignoring other key aspects, lacking a unified evaluation. To fill this gap, we propose the Comprehensive Evaluation Framework for Watermark (CEFW), a unified framework that comprehensively evaluates watermarking methods across five key dimensions: ease of detection, fidelity of text quality, minimal embedding cost, robustness to adversarial attacks, and imperceptibility to prevent imitation or forgery. By assessing watermarks according to all these key criteria, CEFW offers a thorough evaluation of their practicality and effectiveness. Moreover, we introduce a simple and effective watermarking method called Balanced Watermark (BW), which guarantees robustness and imperceptibility through balancing the way watermark information is added. Extensive experiments show that BW outperforms existing methods in overall performance across all evaluation dimensions. We release our code to the community for future research. https://github.com/DrankXs/BalancedWatermark.

Xianzhi Zeng, Zhuoyan Wu, Xinjing Hu et al.

Approximate K Nearest Neighbor (AKNN) algorithms play a pivotal role in various AI applications, including information retrieval, computer vision, and natural language processing. Although numerous AKNN algorithms and benchmarks have been developed recently to evaluate their effectiveness, the dynamic nature of real-world data presents significant challenges that existing benchmarks fail to address. Traditional benchmarks primarily assess retrieval effectiveness in static contexts and often overlook update efficiency, which is crucial for handling continuous data ingestion. This limitation results in an incomplete assessment of an AKNN algorithms ability to adapt to changing data patterns, thereby restricting insights into their performance in dynamic environments. To address these gaps, we introduce CANDY, a benchmark tailored for Continuous Approximate Nearest Neighbor Search with Dynamic Data Ingestion. CANDY comprehensively assesses a wide range of AKNN algorithms, integrating advanced optimizations such as machine learning-driven inference to supplant traditional heuristic scans, and improved distance computation methods to reduce computational overhead. Our extensive evaluations across diverse datasets demonstrate that simpler AKNN baselines often surpass more complex alternatives in terms of recall and latency. These findings challenge established beliefs about the necessity of algorithmic complexity for high performance. Furthermore, our results underscore existing challenges and illuminate future research opportunities. We have made the datasets and implementation methods available at: https://github.com/intellistream/candy.

Yuyang Wu, Yue Huang, Shuaike Shen et al.

Large Language Models (LLMs) have become increasingly capable as tool-using agents, with benchmarks spanning diverse general agentic tasks. Yet rigorous evaluation of scientific tool use remains limited. In chemistry, recent agents can plan syntheses and invoke domain-specific tools, but evaluations often rely on curated demonstrations, expert assessment, or LLM-as-judge scoring rather than exact, judge-free ground truth. We address this gap with chemical procurement cost estimation, a practical task in which an agent must ground chemical identities, retrieve supplier quotes, select valid purchasable packs, normalize quantities, and compute cost from a reaction description. We introduce ChemCost, a benchmark of 1,427 evaluable reactions grounded to a frozen pricing snapshot covering 2,261 chemicals and 230,775 supplier quotes, supporting scalar scoring and stage-level diagnosis of grounding, retrieval, procurement, and arithmetic failures. To evaluate robustness, we further construct controlled noise-injected views that perturb chemical aliases, quantity expressions, missing fields, and input formatting. Experiments with frontier, open-weight, and chemistry-specialized LLM agents show that tool access is necessary but insufficient for solving the task. The strongest agents reach only 50.6% accuracy within 25% relative error on clean inputs and degrade substantially with realistic noise. Stage-level analysis further shows that failures arise from brittle parsing, ineffective evidence integration, invalid pack selection, and non-convergent tool use.

Huilin Wu, Mian Lu, Zhao Zheng et al.

Many of the existing sentiment analysis techniques are based on supervised learning, and they demand the availability of valuable training datasets to train their models. When dataset freshness is critical, the annotating of high speed unlabelled data streams becomes critical but remains an open problem. In this paper, we propose PLStream, a novel Apache Flink-based framework for fast polarity labelling of massive data streams, like Twitter tweets or online product reviews. We address the associated implementation challenges and propose a list of techniques including both algorithmic improvements and system optimizations. A thorough empirical validation with two real-world workloads demonstrates that PLStream is able to generate high quality labels (almost 80% accuracy) in the presence of high-speed continuous unlabelled data streams (almost 16,000 tuples/sec) without any manual efforts.

Changzhi Zhou, Dandan Song, Yuhang Tian et al.

Recently, Large Language Models (LLMs) have garnered increasing attention in the field of natural language processing, revolutionizing numerous downstream tasks with powerful reasoning and generation abilities. For example, In-Context Learning (ICL) introduces a fine-tuning-free paradigm, allowing out-of-the-box LLMs to execute downstream tasks by analogy learning without any fine-tuning. Besides, in a fine-tuning-dependent paradigm where substantial training data exists, Parameter-Efficient Fine-Tuning (PEFT), as the cost-effective methods, enable LLMs to achieve excellent performance comparable to full fine-tuning. However, these fascinating techniques employed by LLMs have not been fully exploited in the ABSA field. Previous works probe LLMs in ABSA by merely using randomly selected input-output pairs as demonstrations in ICL, resulting in an incomplete and superficial evaluation. In this paper, we shed light on a comprehensive evaluation of LLMs in the ABSA field, involving 13 datasets, 8 ABSA subtasks, and 6 LLMs. Specifically, we design a unified task formulation to unify ``multiple LLMs for multiple ABSA subtasks in multiple paradigms.'' For the fine-tuning-dependent paradigm, we efficiently fine-tune LLMs using instruction-based multi-task learning. For the fine-tuning-free paradigm, we propose 3 demonstration selection strategies to stimulate the few-shot abilities of LLMs. Our extensive experiments demonstrate that LLMs achieve a new state-of-the-art performance compared to fine-tuned Small Language Models (SLMs) in the fine-tuning-dependent paradigm. More importantly, in the fine-tuning-free paradigm where SLMs are ineffective, LLMs with ICL still showcase impressive potential and even compete with fine-tuned SLMs on some ABSA subtasks.

Yuli Chen, Shuhao Zhang, Fanshen Meng et al.

Depth pruning improves the deployment efficiency of large language models (LLMs) by identifying and removing redundant layers. A widely accepted standard for this identification process is to measure the similarity between layers using cosine distance. However, we find that methods relying solely on this one-dimensional heuristic can exhibit unpredictable performance and even catastrophic collapse across different architectures. To address this issue, we propose SimDiff, a novel layer importance criterion that jointly evaluates layers from two orthogonal perspectives: representational similarity and transformation difference. The difference is quantified using two distinct metrics: MSSD, which is sensitive to outliers and identifies layers that make decisive corrections, and MASD, which robustly measures a layer's average contribution. Extensive experiments on multiple models ranging from 0.5B to 13B parameters demonstrate that SimDiff significantly outperforms state-of-the-art baselines across various pruning ratios. Notably, our method retains over 91% of LLaMA2-7B's performance at a 25% pruning ratio and achieves up to a 1.49x inference speedup when pruning 12 layers on LLaMA3.1-8B. We also show that pruned models can be effectively recovered with minimal fine-tuning.

Yuhao Zhou, Yuxin Tian, Jindi Lv et al.

In the realm of high-frequency data streams, achieving real-time learning within varying memory constraints is paramount. This paper presents Ferret, a comprehensive framework designed to enhance online accuracy of Online Continual Learning (OCL) algorithms while dynamically adapting to varying memory budgets. Ferret employs a fine-grained pipeline parallelism strategy combined with an iterative gradient compensation algorithm, ensuring seamless handling of high-frequency data with minimal latency, and effectively counteracting the challenge of stale gradients in parallel training. To adapt to varying memory budgets, its automated model partitioning and pipeline planning optimizes performance regardless of memory limitations. Extensive experiments across 20 benchmarks and 5 integrated OCL algorithms show Ferret's remarkable efficiency, achieving up to 3.7$\times$ lower memory overhead to reach the same online accuracy compared to competing methods. Furthermore, Ferret consistently outperforms these methods across diverse memory budgets, underscoring its superior adaptability. These findings position Ferret as a premier solution for efficient and adaptive OCL framework in real-time environments.

Jiying Zhang, Shuhao Zhang, Pierre Vandergheynst et al.

G-protein-coupled receptors (GPCRs), primary targets for over one-third of approved therapeutics, rely on intricate conformational transitions to transduce signals. While Molecular Dynamics (MD) is essential for elucidating this transduction process, particularly within ligand-bound complexes, conventional all-atom MD simulation is computationally prohibitive. In this paper, we introduce GPCRLMD, a deep generative framework for efficient all-atom GPCR-ligand simulation.GPCRLMD employs a Harmonic-Prior Variational Autoencoder (HP-VAE) to first map the complex into a regularized isometric latent space, preserving geometric topology via physics-informed constraints. Within this latent space, a Residual Latent Flow samples evolution trajectories, which are subsequently decoded back to atomic coordinates. By capturing temporal dynamics via relative displacements anchored to the initial structure, this residual mechanism effectively decouples static topology from dynamic fluctuations. Experimental results demonstrate that GPCRLMD achieves state-of-the-art performance in GPCR-ligand dynamics simulation, faithfully reproducing thermodynamic observables and critical ligand-receptor interactions.

Ruicheng Zhang, Xinyi Li, Tianyi Xu et al.

Most evaluations of External Memory Module assume a static setting: memory is built offline and queried at a fixed state. In practice, memory is streaming: new facts arrive continuously, insertions interleave with retrievals, and the memory state evolves while the model is serving queries. In this regime, accuracy and cost are governed by the full memory lifecycle, which encompasses the ingestion, maintenance, retrieval, and integration of information into generation. We present Neuromem, a scalable testbed that benchmarks External Memory Modules under an interleaved insertion-and-retrieval protocol and decomposes its lifecycle into five dimensions including memory data structure, normalization strategy, consolidation policy, query formulation strategy, and context integration mechanism. Using three representative datasets LOCOMO, LONGMEMEVAL, and MEMORYAGENTBENCH, Neuromem evaluates interchangeable variants within a shared serving stack, reporting token-level F1 and insertion/retrieval latency. Overall, we observe that performance typically degrades as memory grows across rounds, and time-related queries remain the most challenging category. The memory data structure largely determines the attainable quality frontier, while aggressive compression and generative integration mechanisms mostly shift cost between insertion and retrieval with limited accuracy gain.

Yue Huang, Zhengzhe Jiang, Xiaonan Luo et al.

Empowering large language models (LLMs) with chemical intelligence remains a challenge due to the scarcity of high-quality, domain-specific instruction-response datasets and the misalignment of existing synthetic data generation pipelines with the inherently hierarchical and rule-governed structure of chemical information. To address this, we propose ChemOrch, a framework that synthesizes chemically grounded instruction-response pairs through a two-stage process: task-controlled instruction generation and tool-aware response construction. ChemOrch enables controllable diversity and levels of difficulty for the generated tasks, and ensures response precision through tool planning and distillation, and tool-based self-repair mechanisms. The effectiveness of ChemOrch is evaluated based on: 1) the high quality of generated instruction data, demonstrating superior diversity and strong alignment with chemical constraints; 2) the reliable generation of evaluation tasks that more effectively reveal LLM weaknesses in chemistry; and 3) the significant improvement of LLM chemistry capabilities when the generated instruction data are used for fine-tuning. Our work thus represents a critical step toward scalable and verifiable chemical intelligence in LLMs.

Yuyang Wu, Jinhui Ye, Shuhao Zhang et al.

Large Language Models (LLMs) have shown growing potential in molecular sciences, but they often produce chemically inaccurate descriptions and struggle to recognize or justify potential errors. This raises important concerns about their robustness and reliability in scientific applications. To support more rigorous evaluation of LLMs in chemical reasoning, we present the MolErr2Fix benchmark, designed to assess LLMs on error detection and correction in molecular descriptions. Unlike existing benchmarks focused on molecule-to-text generation or property prediction, MolErr2Fix emphasizes fine-grained chemical understanding. It tasks LLMs with identifying, localizing, explaining, and revising potential structural and semantic errors in molecular descriptions. Specifically, MolErr2Fix consists of 1,193 fine-grained annotated error instances. Each instance contains quadruple annotations, i.e,. (error type, span location, the explanation, and the correction). These tasks are intended to reflect the types of reasoning and verification required in real-world chemical communication. Evaluations of current state-of-the-art LLMs reveal notable performance gaps, underscoring the need for more robust chemical reasoning capabilities. MolErr2Fix provides a focused benchmark for evaluating such capabilities and aims to support progress toward more reliable and chemically informed language models. All annotations and an accompanying evaluation API will be publicly released to facilitate future research.

Shuhao Zhang, Hui Kang, Yang Liu et al.

Attention-based arbitrary style transfer methods have gained significant attention recently due to their impressive ability to synthesize style details. However, the point-wise matching within the attention mechanism may overly focus on local patterns such that neglect the remarkable global features of style images. Additionally, when processing large images, the quadratic complexity of the attention mechanism will bring high computational load. To alleviate above problems, we propose Holistic Style Injector (HSI), a novel attention-style transformation module to deliver artistic expression of target style. Specifically, HSI performs stylization only based on global style representation that is more in line with the characteristics of style transfer, to avoid generating local disharmonious patterns in stylized images. Moreover, we propose a dual relation learning mechanism inside the HSI to dynamically render images by leveraging semantic similarity in content and style, ensuring the stylized images preserve the original content and improve style fidelity. Note that the proposed HSI achieves linear computational complexity because it establishes feature mapping through element-wise multiplication rather than matrix multiplication. Qualitative and quantitative results demonstrate that our method outperforms state-of-the-art approaches in both effectiveness and efficiency.

Tongjun Shi, Shuhao Zhang, Binbin Chen et al.

Stream Learning (SL) requires models that can quickly adapt to continuously evolving data, posing significant challenges in both computational efficiency and learning accuracy. Effective data selection is critical in SL to ensure a balance between information retention and training efficiency. Traditional rule-based data selection methods struggle to accommodate the dynamic nature of streaming data, highlighting the necessity for innovative solutions that effectively address these challenges. Recent approaches to handling changing data distributions face challenges that limit their effectiveness in fast-paced environments. In response, we propose StreamFP, a novel approach that uniquely employs dynamic, learnable parameters called fingerprints to enhance data selection efficiency and adaptability in stream learning. StreamFP optimizes coreset selection through its unique fingerprint-guided mechanism for efficient training while ensuring robust buffer updates that adaptively respond to data dynamics, setting it apart from existing methods in stream learning. Experimental results demonstrate that StreamFP outperforms state-of-the-art methods by achieving accuracy improvements of 15.99%, 29.65%, and 51.24% compared to baseline models across varying data arrival rates, alongside a training throughput increase of 4.6x.