Renjun Xu

Renjun Xu, Kaifan Yang, Ke Liu et al.

Vision Transformer (ViT) has achieved remarkable performance in computer vision. However, positional encoding in ViT makes it substantially difficult to learn the intrinsic equivariance in data. Initial attempts have been made on designing equivariant ViT but are proved defective in some cases in this paper. To address this issue, we design a Group Equivariant Vision Transformer (GE-ViT) via a novel, effective positional encoding operator. We prove that GE-ViT meets all the theoretical requirements of an equivariant neural network. Comprehensive experiments are conducted on standard benchmark datasets, demonstrating that GE-ViT significantly outperforms non-equivariant self-attention networks. The code is available at https://github.com/ZJUCDSYangKaifan/GEVit.

Ke Liu, Kaifan Yang, Jiahong Zhang et al.

Superconductivity allows electrical current to flow without any energy loss, and thus making solids superconducting is a grand goal of physics, material science, and electrical engineering. More than 16 Nobel Laureates have been awarded for their contribution to superconductivity research. Superconductors are valuable for sustainable development goals (SDGs), such as climate change mitigation, affordable and clean energy, industry, innovation and infrastructure, and so on. However, a unified physics theory explaining all superconductivity mechanism is still unknown. It is believed that superconductivity is microscopically due to not only molecular compositions but also the geometric crystal structure. Hence a new dataset, S2S, containing both crystal structures and superconducting critical temperature, is built upon SuperCon and Material Project. Based on this new dataset, we propose a novel model, S2SNet, which utilizes the attention mechanism for superconductivity prediction. To overcome the shortage of data, S2SNet is pre-trained on the whole Material Project dataset with Masked-Language Modeling (MLM). S2SNet makes a new state-of-the-art, with out-of-sample accuracy of 92% and Area Under Curve (AUC) of 0.92. To the best of our knowledge, S2SNet is the first work to predict superconductivity with only information of crystal structures. This work is beneficial to superconductivity discovery and further SDGs. Code and datasets are available in https://github.com/zjuKeLiu/S2SNet

Renjun Xu, Yang Yan

The transition from monolithic language models to modular, skill-equipped agents marks a defining shift in how large language models (LLMs) are deployed in practice. Rather than encoding all procedural knowledge within model weights, agent skills -- composable packages of instructions, code, and resources that agents load on demand -- enable dynamic capability extension without retraining. It is formalized in a paradigm of progressive disclosure, portable skill definitions, and integration with the Model Context Protocol (MCP). This survey provides a comprehensive treatment of the agent skills landscape, as it has rapidly evolved during the last few months. We organize the field along four axes: (i) architectural foundations, examining the SKILL$.$md specification, progressive context loading, and the complementary roles of skills and MCP; (ii) skill acquisition, covering reinforcement learning with skill libraries, autonomous skill discovery (SEAgent), and compositional skill synthesis; (iii) deployment at scale, including the computer-use agent (CUA) stack, GUI grounding advances, and benchmark progress on OSWorld and SWE-bench; and (iv) security, where recent empirical analyses reveal that 26.1% of community-contributed skills contain vulnerabilities, motivating our proposed Skill Trust and Lifecycle Governance Framework -- a four-tier, gate-based permission model that maps skill provenance to graduated deployment capabilities. We identify seven open challenges -- from cross-platform skill portability to capability-based permission models -- and propose a research agenda for realizing trustworthy, self-improving skill ecosystems. Unlike prior surveys that broadly cover LLM agents or tool use, this work focuses specifically on the emerging skill abstraction layer and its implications for the next generation of agentic systems. Project repo: https://github.com/scienceaix/agentskills

Renjun Xu, Jingwen Peng

This survey examines the rapidly evolving field of Deep Research systems -- AI-powered applications that automate complex research workflows through the integration of large language models, advanced information retrieval, and autonomous reasoning capabilities. We analyze more than 80 commercial and non-commercial implementations that have emerged since 2023, including OpenAI/Deep Research, Gemini/Deep Research, Perplexity/Deep Research, and numerous open-source alternatives. Through comprehensive examination, we propose a novel hierarchical taxonomy that categorizes systems according to four fundamental technical dimensions: foundation models and reasoning engines, tool utilization and environmental interaction, task planning and execution control, and knowledge synthesis and output generation. We explore the architectural patterns, implementation approaches, and domain-specific adaptations that characterize these systems across academic, scientific, business, and educational applications. Our analysis reveals both the significant capabilities of current implementations and the technical and ethical challenges they present regarding information accuracy, privacy, intellectual property, and accessibility. The survey concludes by identifying promising research directions in advanced reasoning architectures, multimodal integration, domain specialization, human-AI collaboration, and ecosystem standardization that will likely shape the future evolution of this transformative technology. By providing a comprehensive framework for understanding Deep Research systems, this survey contributes to both the theoretical understanding of AI-augmented knowledge work and the practical development of more capable, responsible, and accessible research technologies. The paper resources can be viewed at https://github.com/scienceaix/deepresearch.

Yang Yan, Yu Lu, Renjun Xu et al.

Large language models (LLMs) achieve impressive results on advanced mathematics benchmarks but sometimes fail on basic arithmetic tasks, raising the question of whether they have truly grasped fundamental arithmetic rules or are merely relying on pattern matching. To unravel this issue, we systematically probe LLMs' understanding of two-integer addition ($0$ to $2^{64}$) by testing three crucial properties: commutativity ($A+B=B+A$), representation invariance via symbolic remapping (e.g., $7 \mapsto Y$), and consistent accuracy scaling with operand length. Our evaluation of 12 leading LLMs reveals a stark disconnect: while models achieve high numeric accuracy (73.8-99.8%), they systematically fail these diagnostics. Specifically, accuracy plummets to $\le 7.5$% with symbolic inputs, commutativity is violated in up to 20% of cases, and accuracy scaling is non-monotonic. Interventions further expose this pattern-matching reliance: explicitly providing rules degrades performance by 29.49%, while prompting for explanations before answering merely maintains baseline accuracy. These findings demonstrate that current LLMs address elementary addition via pattern matching, not robust rule induction, motivating new diagnostic benchmarks and innovations in model architecture and training to cultivate genuine mathematical reasoning. Our dataset and generating code are available at https://github.com/kuri-leo/llm-arithmetic-diagnostic.

Zijie Chen, Zhanchao Zhou, Yu Lu et al.

Solving NP-hard problems traditionally relies on heuristics, yet manually designing effective heuristics for complex problems remains a significant challenge. While recent advancements like FunSearch have shown that large language models (LLMs) can be integrated into evolutionary algorithms (EAs) for heuristic design, their potential is hindered by limitations in balancing exploitation and exploration. We introduce Quality-Uncertainty Balanced Evolution (QUBE), a novel approach that enhances LLM+EA methods by redefining the priority criterion within the FunSearch framework. QUBE employs the Quality-Uncertainty Trade-off Criterion (QUTC), based on our proposed Uncertainty-Inclusive Quality metric, to evaluate and guide the evolutionary process. Through extensive experiments on challenging NP-complete problems, QUBE demonstrates significant performance improvements over FunSearch and baseline methods. Our code are available at https://github.com/zzjchen/QUBE_code.

Anqi Li, Chenxiao Wang, Yu Lu et al.

Client perceptions of the therapeutic alliance are critical for counseling effectiveness. Accurately capturing these perceptions remains challenging, as traditional post-session questionnaires are burdensome and often delayed, while existing computational approaches produce coarse scores, lack interpretable rationales, and fail to model holistic session context. We present CARE, an LLM-based framework to automatically predict multi-dimensional alliance scores and generate interpretable rationales from counseling transcripts. Built on the CounselingWAI dataset and enriched with 9,516 expert-curated rationales, CARE is fine-tuned using rationale-augmented supervision with the LLaMA-3.1-8B-Instruct backbone. Experiments show that CARE outperforms leading LLMs and substantially reduces the gap between counselor evaluations and client-perceived alliance, achieving over 70% higher Pearson correlation with client ratings. Rationale-augmented supervision further improves predictive accuracy. CARE also produces high-quality, contextually grounded rationales, validated by both automatic and human evaluations. Applied to real-world Chinese online counseling sessions, CARE uncovers common alliance-building challenges, illustrates how interaction patterns shape alliance development, and provides actionable insights, demonstrating its potential as an AI-assisted tool for supporting mental health care.

Xiang Hu, Hongyu Fu, Jinge Wang et al.

Scientific innovation is pivotal for humanity, and harnessing large language models (LLMs) to generate research ideas could transform discovery. However, existing LLMs often produce simplistic and repetitive suggestions due to their limited ability in acquiring external knowledge for innovation. To address this problem, we introduce an enhanced planning and search methodology designed to boost the creative potential of LLM-based systems. Our approach involves an iterative process to purposely plan the retrieval of external knowledge, progressively enriching the idea generation with broader and deeper insights. Validation through automated and human assessments indicates that our framework substantially elevates the quality of generated ideas, particularly in novelty and diversity. The number of unique novel ideas produced by our framework is 3.4 times higher than without it. Moreover, our method outperforms the current state-of-the-art, generating at least 2.5 times more top-rated ideas based on 170 seed papers in a Swiss Tournament evaluation.

Pengsong Zhang, Heng Zhang, Huazhe Xu et al.

Scientific discovery is poised for rapid advancement through advanced robotics and artificial intelligence. Current scientific practices face substantial limitations as manual experimentation remains time-consuming and resource-intensive, while multidisciplinary research demands knowledge integration beyond individual researchers' expertise boundaries. Here, we envision an autonomous generalist scientist (AGS) concept combines agentic AI and embodied robotics to automate the entire research lifecycle. This system could dynamically interact with both physical and virtual environments while facilitating the integration of knowledge across diverse scientific disciplines. By deploying these technologies throughout every research stage -- spanning literature review, hypothesis generation, experimentation, and manuscript writing -- and incorporating internal reflection alongside external feedback, this system aims to significantly reduce the time and resources needed for scientific discovery. Building on the evolution from virtual AI scientists to versatile generalist AI-based robot scientists, AGS promises groundbreaking potential. As these autonomous systems become increasingly integrated into the research process, we hypothesize that scientific discovery might adhere to new scaling laws, potentially shaped by the number and capabilities of these autonomous systems, offering novel perspectives on how knowledge is generated and evolves. The adaptability of embodied robots to extreme environments, paired with the flywheel effect of accumulating scientific knowledge, holds the promise of continually pushing beyond both physical and intellectual frontiers.

Ying Zang, Yuncan Gao, Jiangi Zhang et al.

This work advances zero-shot interactive segmentation for remote sensing imagery through three key contributions. First, we propose a novel sketch-based prompting method, enabling users to intuitively outline objects, surpassing traditional point or box prompts. Second, we introduce LTL-Sensing, the first dataset pairing human sketches with remote sensing imagery, setting a benchmark for future research. Third, we present LTL-Net, a model featuring a multi-input prompting transport module tailored for freehand sketches. Extensive experiments show our approach significantly improves segmentation accuracy and robustness over state-of-the-art methods like SAM, fostering more intuitive human-AI collaboration in remote sensing analysis and enhancing its applications.

Chunan Yu, Yidong Han, Chaotao Ding et al.

In the era of the metaverse, where immersive technologies redefine human experiences, translating abstract literary concepts into navigable 3D environments presents a fundamental challenge in preserving semantic and emotional fidelity. This research introduces HaikuVerse, a novel framework for transforming poetic abstraction into spatial representation, with Japanese Haiku serving as an ideal test case due to its sophisticated encapsulation of profound emotions and imagery within minimal text. While existing text-to-3D methods struggle with nuanced interpretations, we present a literary-guided approach that synergizes traditional poetry analysis with advanced generative technologies. Our framework centers on two key innovations: (1) Hierarchical Literary-Criticism Theory Grounded Parsing (H-LCTGP), which captures both explicit imagery and implicit emotional resonance through structured semantic decomposition, and (2) Progressive Dimensional Synthesis (PDS), a multi-stage pipeline that systematically transforms poetic elements into coherent 3D scenes through sequential diffusion processes, geometric optimization, and real-time enhancement. Extensive experiments demonstrate that HaikuVerse significantly outperforms conventional text-to-3D approaches in both literary fidelity and visual quality, establishing a new paradigm for preserving cultural heritage in immersive digital spaces. Project website at: https://syllables-to-scenes.github.io/

Kejie Chen, Lin Wang, Qinghai Zhang et al.

Recent studies have highlighted the limitations of large language models in mathematical reasoning, particularly their inability to capture the underlying logic. Inspired by meta-learning, we propose that models should acquire not only task-specific knowledge but also transferable problem-solving skills. We introduce MetaRuleGPT, a novel Transformer-based architecture that performs precise numerical calculations and complex logical operations by learning and combining different rules. In contrast with traditional training sets, which are heavily composed of massive raw instance data, MetaRuleGPT is pre-trained on much less abstract datasets containing basic, compound, and iterative rules for mathematical reasoning. Extensive experimental results demonstrate MetaRuleGPT can mimic human's rule-following capabilities, break down complexity, and iteratively derive accurate results for complex mathematical problems. These findings prove the potential of rule learning to enhance the numerical reasoning abilities of language models.

Lichao Zhang, Jia Yu, Shuai Zhang et al.

Large Language Models (LLMs) have significantly advanced user-bot interactions, enabling more complex and coherent dialogues. However, the prevalent text-only modality might not fully exploit the potential for effective user engagement. This paper explores the impact of multi-modal interactions, which incorporate images and audio alongside text, on user engagement in chatbot conversations. We conduct a comprehensive analysis using a diverse set of chatbots and real-user interaction data, employing metrics such as retention rate and conversation length to evaluate user engagement. Our findings reveal a significant enhancement in user engagement with multi-modal interactions compared to text-only dialogues. Notably, the incorporation of a third modality significantly amplifies engagement beyond the benefits observed with just two modalities. These results suggest that multi-modal interactions optimize cognitive processing and facilitate richer information comprehension. This study underscores the importance of multi-modality in chatbot design, offering valuable insights for creating more engaging and immersive AI communication experiences and informing the broader AI community about the benefits of multi-modal interactions in enhancing user engagement.

Qiang Zhang, Keyang Ding, Tianwen Lyv et al.

Large Language Models (LLMs) have emerged as a transformative power in enhancing natural language comprehension, representing a significant stride toward artificial general intelligence. The application of LLMs extends beyond conventional linguistic boundaries, encompassing specialized linguistic systems developed within various scientific disciplines. This growing interest has led to the advent of scientific LLMs, a novel subclass specifically engineered for facilitating scientific discovery. As a burgeoning area in the community of AI for Science, scientific LLMs warrant comprehensive exploration. However, a systematic and up-to-date survey introducing them is currently lacking. In this paper, we endeavor to methodically delineate the concept of "scientific language", whilst providing a thorough review of the latest advancements in scientific LLMs. Given the expansive realm of scientific disciplines, our analysis adopts a focused lens, concentrating on the biological and chemical domains. This includes an in-depth examination of LLMs for textual knowledge, small molecules, macromolecular proteins, genomic sequences, and their combinations, analyzing them in terms of model architectures, capabilities, datasets, and evaluation. Finally, we critically examine the prevailing challenges and point out promising research directions along with the advances of LLMs. By offering a comprehensive overview of technical developments in this field, this survey aspires to be an invaluable resource for researchers navigating the intricate landscape of scientific LLMs.

Wang Lu, Jindong Wang, Yiqiang Chen et al.

There is a growing interest in applying machine learning techniques to healthcare. Recently, federated learning (FL) is gaining popularity since it allows researchers to train powerful models without compromising data privacy and security. However, the performance of existing FL approaches often deteriorates when encountering non-iid situations where there exist distribution gaps among clients, and few previous efforts focus on personalization in healthcare. In this article, we propose FedAP to tackle domain shifts and then obtain personalized models for local clients. FedAP learns the similarity between clients based on the statistics of the batch normalization layers while preserving the specificity of each client with different local batch normalization. Comprehensive experiments on five healthcare benchmarks demonstrate that FedAP achieves better accuracy compared to state-of-the-art methods (e.g., 10% accuracy improvement for PAMAP2) with faster convergence speed.

Bei Yang, Jie Gu, Ke Liu et al.

User Modeling plays an essential role in industry. In this field, task-agnostic approaches, which generate general-purpose representation applicable to diverse downstream user cognition tasks, is a promising direction being more valuable and economical than task-specific representation learning. With the rapid development of Internet service platforms, user behaviors have been accumulated continuously. However, existing general-purpose user representation researches have little ability for full-life cycle modeling on extremely long behavior sequences since user registration. In this study, we propose a novel framework called full- Life cycle User Representation Model (LURM) to tackle this challenge. Specifically, LURM consists of two cascaded sub-models: (I) Bag-of-Interests (BoI) encodes user behaviors in any time period into a sparse vector with super-high dimension (e.g., 10^5); (II) Self-supervised Multi-anchor Encoder Network (SMEN) maps sequences of BoI features to multiple low-dimensional user representations. Specially, SMEN achieves almost lossless dimensionality reduction, benefiting from a novel multi-anchor module which can learn different aspects of user interests. Experiments on several benchmark datasets show that our approach outperforms state-of-the-art general-purpose representation methods.

Qinghui Sun, Jie Gu, Bei Yang et al.

User representation is essential for providing high-quality commercial services in industry. Universal user representation has received many interests recently, with which we can be free from the cumbersome work of training a specific model for each downstream application. In this paper, we attempt to improve universal user representation from two points of views. First, a contrastive self-supervised learning paradigm is presented to guide the representation model training. It provides a unified framework that allows for long-term or short-term interest representation learning in a data-driven manner. Moreover, a novel multi-interest extraction module is presented. The module introduces an interest dictionary to capture principal interests of the given user, and then generate his/her interest-oriented representations via behavior aggregation. Experimental results demonstrate the effectiveness and applicability of the learned user representations.

Yuntao Du, Jindong Wang, Wenjie Feng et al.

Time series has wide applications in the real world and is known to be difficult to forecast. Since its statistical properties change over time, its distribution also changes temporally, which will cause severe distribution shift problem to existing methods. However, it remains unexplored to model the time series in the distribution perspective. In this paper, we term this as Temporal Covariate Shift (TCS). This paper proposes Adaptive RNNs (AdaRNN) to tackle the TCS problem by building an adaptive model that generalizes well on the unseen test data. AdaRNN is sequentially composed of two novel algorithms. First, we propose Temporal Distribution Characterization to better characterize the distribution information in the TS. Second, we propose Temporal Distribution Matching to reduce the distribution mismatch in TS to learn the adaptive TS model. AdaRNN is a general framework with flexible distribution distances integrated. Experiments on human activity recognition, air quality prediction, and financial analysis show that AdaRNN outperforms the latest methods by a classification accuracy of 2.6% and significantly reduces the RMSE by 9.0%. We also show that the temporal distribution matching algorithm can be extended in Transformer structure to boost its performance.

Wenxin Hou, Han Zhu, Yidong Wang et al.

Cross-lingual speech adaptation aims to solve the problem of leveraging multiple rich-resource languages to build models for a low-resource target language. Since the low-resource language has limited training data, speech recognition models can easily overfit. In this paper, we propose to use adapters to investigate the performance of multiple adapters for parameter-efficient cross-lingual speech adaptation. Based on our previous MetaAdapter that implicitly leverages adapters, we propose a novel algorithms called SimAdapter for explicitly learning knowledge from adapters. Our algorithm leverages adapters which can be easily integrated into the Transformer structure.MetaAdapter leverages meta-learning to transfer the general knowledge from training data to the test language. SimAdapter aims to learn the similarities between the source and target languages during fine-tuning using the adapters. We conduct extensive experiments on five-low-resource languages in Common Voice dataset. Results demonstrate that our MetaAdapter and SimAdapter methods can reduce WER by 2.98% and 2.55% with only 2.5% and 15.5% of trainable parameters compared to the strong full-model fine-tuning baseline. Moreover, we also show that these two novel algorithms can be integrated for better performance with up to 3.55% relative WER reduction.

Jindong Wang, Wenjie Feng, Chang Liu et al.

Being expensive and time-consuming to collect massive COVID-19 image samples to train deep classification models, transfer learning is a promising approach by transferring knowledge from the abundant typical pneumonia datasets for COVID-19 image classification. However, negative transfer may deteriorate the performance due to the feature distribution divergence between two datasets and task semantic difference in diagnosing pneumonia and COVID-19 that rely on different characteristics. It is even more challenging when the target dataset has no labels available, i.e., unsupervised task transfer learning. In this paper, we propose a novel Task Adaptation Network (TAN) to solve this unsupervised task transfer problem. In addition to learning transferable features via domain-adversarial training, we propose a novel task semantic adaptor that uses the learning-to-learn strategy to adapt the task semantics. Experiments on three public COVID-19 datasets demonstrate that our proposed method achieves superior performance. Especially on COVID-DA dataset, TAN significantly increases the recall and F1 score by 5.0% and 7.8% compared to recently strong baselines. Moreover, we show that TAN also achieves superior performance on several public domain adaptation benchmarks.

Chaohui Yu, Jindong Wang, Chang Liu et al.

When the training and test data are from different distributions, domain adaptation is needed to reduce dataset bias to improve the model's generalization ability. Since it is difficult to directly match the cross-domain joint distributions, existing methods tend to reduce the marginal or conditional distribution divergence using predefined distances such as MMD and adversarial-based discrepancies. However, it remains challenging to determine which method is suitable for a given application since they are built with certain priors or bias. Thus they may fail to uncover the underlying relationship between transferable features and joint distributions. This paper proposes Learning to Match (L2M) to automatically learn the cross-domain distribution matching without relying on hand-crafted priors on the matching loss. Instead, L2M reduces the inductive bias by using a meta-network to learn the distribution matching loss in a data-driven way. L2M is a general framework that unifies task-independent and human-designed matching features. We design a novel optimization algorithm for this challenging objective with self-supervised label propagation. Experiments on public datasets substantiate the superiority of L2M over SOTA methods. Moreover, we apply L2M to transfer from pneumonia to COVID-19 chest X-ray images with remarkable performance. L2M can also be extended in other distribution matching applications where we show in a trial experiment that L2M generates more realistic and sharper MNIST samples.