OpenRaiser/Intern-Atlas huggingface dataset:
Agentic Mixture-of-Workflows for Multi-Modal Chemical Search
Venue: arXiv cs.AI 2025
Year: 2025

The vast and complex materials design space demands innovative strategies to integrate multidisciplinary scientific knowledge and optimize materials discovery. While large language models (LLMs) have demonstrated promising reasoning and automation capabilities across various domains, their application in materials science remains limited due to a lack of benchmarking standards and practical implementation frameworks. To address these challenges, we introduce Mixture-of-Workflows for Self-Corrective Retrieval-Augmented Generation (CRAG-MoW) - a novel paradigm that orchestrates multiple agentic workflows employing distinct CRAG strategies using open-source LLMs. Unlike prior approaches, CRAG-MoW synthesizes diverse outputs through an orchestration agent, enabling direct evaluation of multiple LLMs across the same problem domain. We benchmark CRAG-MoWs across small molecules, polymers, and chemical reactions, as well as multi-modal nuclear magnetic resonance (NMR) spectral retrieval. Our results demonstrate that CRAG-MoWs achieve performance comparable to GPT-4o while being preferred more frequently in comparative evaluations, highlighting the advantage of structured retrieval and multi-agent synthesis. By revealing performance variations across data types, CRAG-MoW provides a scalable, interpretable, and benchmark-driven approach to optimizing AI architectures for materials discovery. These insights are pivotal in addressing fundamental gaps in benchmarking LLMs and autonomous AI agents for scientific applications.
Adaptive Score Alignment Learning for Continual Perceptual Quality Assessment of 360-Degree Videos in Virtual Reality
Venue: arXiv cs.CV 2025
Year: 2025

Virtual Reality Video Quality Assessment (VR-VQA) aims to evaluate the perceptual quality of 360-degree videos, which is crucial for ensuring a distortion-free user experience. Traditional VR-VQA methods trained on static datasets with limited distortion diversity struggle to balance correlation and precision. This becomes particularly critical when generalizing to diverse VR content and continually adapting to dynamic and evolving video distribution variations. To address these challenges, we propose a novel approach for assessing the perceptual quality of VR videos, Adaptive Score Alignment Learning (ASAL). ASAL integrates correlation loss with error loss to enhance alignment with human subjective ratings and precision in predicting perceptual quality. In particular, ASAL can naturally adapt to continually changing distributions through a feature space smoothing process that enhances generalization to unseen content. To further improve continual adaptation to dynamic VR environments, we extend ASAL with adaptive memory replay as a novel Continul Learning (CL) framework. Unlike traditional CL models, ASAL utilizes key frame extraction and feature adaptation to address the unique challenges of non-stationary variations with both the computation and storage restrictions of VR devices. We establish a comprehensive benchmark for VR-VQA and its CL counterpart, introducing new data splits and evaluation metrics. Our experiments demonstrate that ASAL outperforms recent strong baseline models, achieving overall correlation gains of up to 4.78\% in the static joint training setting and 12.19\% in the dynamic CL setting on various datasets. This validates the effectiveness of ASAL in addressing the inherent challenges of VR-VQA.Our code is available at https://github.com/ZhouKanglei/ASAL_CVQA.
Taxonomy, Opportunities, and Challenges of Representation Engineering for Large Language Models
Venue: arXiv cs.LG 2025
Year: 2025

Representation Engineering (RepE) is a novel paradigm for controlling the behavior of LLMs. Unlike traditional approaches that modify inputs or fine-tune the model, RepE directly manipulates the model's internal representations. As a result, it may offer more effective, interpretable, data-efficient, and flexible control over models' behavior. We present the first comprehensive survey of RepE for LLMs, reviewing the rapidly growing literature to address key questions: What RepE methods exist and how do they differ? For what concepts and problems has RepE been applied? What are the strengths and weaknesses of RepE compared to other methods? To answer these, we propose a unified framework describing RepE as a pipeline comprising representation identification, operationalization, and control. We posit that while RepE methods offer significant potential, challenges remain, including managing multiple concepts, ensuring reliability, and preserving models' performance. Towards improving RepE, we identify opportunities for experimental and methodological improvements and construct a guide for best practices.
Unlocking Multi-Modal Potentials for Link Prediction on Dynamic Text-Attributed Graphs
Venue: arXiv cs.LG 2025
Year: 2025

Dynamic Text-Attributed Graphs (DyTAGs) are a novel graph paradigm that captures evolving temporal events (edges) alongside rich textual attributes. Existing studies can be broadly categorized into TGNN-driven and LLM-driven approaches, both of which encode textual attributes and temporal structures for DyTAG representation. We observe that DyTAGs inherently comprise three distinct modalities: temporal, textual, and structural, often exhibiting completely disjoint distributions. However, the first two modalities are largely overlooked by existing studies, leading to suboptimal performance. To address this, we propose MoMent, a multi-modal model that explicitly models, integrates, and aligns each modality to learn node representations for link prediction. Given the disjoint nature of the original modality distributions, we first construct modality-specific features and encode them using individual encoders to capture correlations across temporal patterns, semantic context, and local structures. Each encoder generates modality-specific tokens, which are then fused into comprehensive node representations with a theoretical guarantee. To avoid disjoint subspaces of these heterogeneous modalities, we propose a dual-domain alignment loss that first aligns their distributions globally and then fine-tunes coherence at the instance level. This enhances coherent representations from temporal, textual, and structural views. Extensive experiments across seven datasets show that MoMent achieves up to 17.28% accuracy improvement and up to 31x speed-up against eight baselines.
Variation Matters: from Mitigating to Embracing Zero-Shot NAS Ranking Function Variation
Venue: arXiv cs.LG 2025
Year: 2025

Neural Architecture Search (NAS) is a powerful automatic alternative to manual design of a neural network. In the zero-shot version, a fast ranking function is used to compare architectures without training them. The outputs of the ranking functions often vary significantly due to different sources of randomness, including the evaluated architecture's weights' initialization or the batch of data used for calculations. A common approach to addressing the variation is to average a ranking function output over several evaluations. We propose taking into account the variation in a different manner, by viewing the ranking function output as a random variable representing a proxy performance metric. During the search process, we strive to construct a stochastic ordering of the performance metrics to determine the best architecture. Our experiments show that the proposed stochastic ordering can effectively boost performance of a search on standard benchmark search spaces.
Multilingual research dissemination: Current practices and implications for bibliometrics
Venue: arXiv cs.DL 2025
Year: 2025

English is widely used as a lingua franca in scholarly communication, yet preserving local languages is vital to reaching a broader audience. Disseminating research in multiple languages can help ensure equitable access, a responsibility shared by both publishers and authors. This study examines the practices of both groups to identify any notable differences. Several academic social networks, preprint servers, and repositories are analysed to evaluate the resources currently available and their existing policies. Additionally, journals that actively promote multilingual dissemination are reviewed to understand their implementation strategies and how these align with the standards set by the DOI Registration Agency (DOI RA). From the author's perspective, differing policies across platforms can heavily influence decisions, mainly because not all platforms provide relationship metadata. Publishers face similar challenges, underscoring the urgent need for standardisation. Moreover, the lack of consistency creates opportunities for unethical practices in academia, such as counting total of citations originating from the same article in different languages. This highlights the importance of a more comprehensive approach to evaluating research beyond citation and document counts. Collaboration among publishers, authors, and other stakeholders is essential to fostering greater understanding and preventing misconceptions in the academic landscape.
Reliable Multimodal Learning Via Multi-Level Adaptive DeConfusion
Venue: arXiv cs.CV 2025
Year: 2025

Multimodal learning enhances the performance of various machine learning tasks by leveraging complementary information across different modalities. However, existing methods often learn multimodal representations that retain substantial inter-class confusion, making it difficult to achieve high-confidence predictions, particularly in real-world scenarios with low-quality or noisy data. To address this challenge, we propose Multi-Level Adaptive DeConfusion (MLAD), which eliminates inter-class confusion in multimodal data at both global and sample levels, significantly enhancing the classification reliability of multimodal models. Specifically, MLAD first learns class-wise latent distributions with global-level confusion removed via dynamic-exit modality encoders that adapt to the varying discrimination difficulty of each class and a cross-class residual reconstruction mechanism. Subsequently, MLAD further removes sample-specific confusion through sample-adaptive cross-modality rectification guided by confusion-free modality priors. These priors are constructed from low-confusion modality features, identified by evaluating feature confusion using the learned class-wise latent distributions and selecting those with low confusion via a Gaussian mixture model. Experiments demonstrate that MLAD outperforms state-of-the-art methods across multiple benchmarks and exhibits superior reliability.
Towards Differential Handling of Various Blur Regions for Accurate Image Deblurring
Venue: arXiv cs.CV 2025
Year: 2025

Image deblurring aims to restore high-quality images by removing undesired degradation. Although existing methods have yielded promising results, they either overlook the varying degrees of degradation across different regions of the blurred image, or they approximate nonlinear function properties by stacking numerous nonlinear activation functions. In this paper, we propose a differential handling network (DHNet) to perform differential processing for different blur regions. Specifically, we design a Volterra block (VBlock) to integrate the nonlinear characteristics into the deblurring network, avoiding the previous operation of stacking the number of nonlinear activation functions to map complex input-output relationships. To enable the model to adaptively address varying degradation degrees in blurred regions, we devise the degradation degree recognition expert module (DDRE). This module initially incorporates prior knowledge from a well-trained model to estimate spatially variable blur information. Consequently, the router can map the learned degradation representation and allocate weights to experts according to both the degree of degradation and the size of the regions. Comprehensive experimental results show that DHNet effectively surpasses state-of-the-art (SOTA) methods on both synthetic and real-world datasets.
3D Trajectory Reconstruction of Moving Points Based on a Monocular Camera
Venue: arXiv cs.CV 2025
Year: 2025

The motion measurement of point targets constitutes a fundamental problem in photogrammetry, with extensive applications across various engineering domains. Reconstructing a point's 3D motion just from the images captured by only a monocular camera is unfeasible without prior assumptions. Under limited observation conditions such as insufficient observations, long distance, and high observation error of platform, the least squares estimation faces the issue of ill-conditioning. This paper presents an algorithm for reconstructing 3D trajectories of moving points using a monocular camera. The motion of the points is represented through temporal polynomials. Ridge estimation is introduced to mitigate the issues of ill-conditioning caused by limited observation conditions. Then, an automatic algorithm for determining the order of the temporal polynomials is proposed. Furthermore, the definition of reconstructability for temporal polynomials is proposed to describe the reconstruction accuracy quantitatively. The simulated and real-world experimental results demonstrate the feasibility, accuracy, and efficiency of the proposed method.
Unsupervised Concept Vector Extraction for Bias Control in LLMs
Venue: arXiv cs.CL 2025
Year: 2025

Large language models (LLMs) are known to perpetuate stereotypes and exhibit biases. Various strategies have been proposed to mitigate these biases, but most work studies biases as a black-box problem without considering how concepts are represented within the model. We adapt techniques from representation engineering to study how the concept of "gender" is represented within LLMs. We introduce a new method that extracts concept representations via probability weighting without labeled data and efficiently selects a steering vector for measuring and manipulating the model's representation. We develop a projection-based method that enables precise steering of model predictions and demonstrate its effectiveness in mitigating gender bias in LLMs and show that it also generalizes to racial bias. Our code is available at: https://github.com/hannahxchen/gender-bias-steering
Probabilistic Federated Prompt-Tuning with Non-IID and Imbalanced Data
Venue: arXiv cs.LG 2025
Year: 2025

Fine-tuning pre-trained models is a popular approach in machine learning for solving complex tasks with moderate data. However, fine-tuning the entire pre-trained model is ineffective in federated data scenarios where local data distributions are diversely skewed. To address this, we explore integrating federated learning with a more effective prompt-tuning method, optimizing for a small set of input prefixes to reprogram the pre-trained model's behavior. Our approach transforms federated learning into a distributed set modeling task, aggregating diverse sets of prompts to globally fine-tune the pre-trained model. We benchmark various baselines based on direct adaptations of existing federated model aggregation techniques and introduce a new probabilistic prompt aggregation method that substantially outperforms these baselines. Our reported results on a variety of computer vision datasets confirm that the proposed method is most effective to combat extreme data heterogeneity in federated learning.
HALO: Robust Out-of-Distribution Detection via Joint Optimisation
Venue: arXiv cs.LG 2025
Year: 2025

Effective out-of-distribution (OOD) detection is crucial for the safe deployment of machine learning models in real-world scenarios. However, recent work has shown that OOD detection methods are vulnerable to adversarial attacks, potentially leading to critical failures in high-stakes applications. This discovery has motivated work on robust OOD detection methods that are capable of maintaining performance under various attack settings. Prior approaches have made progress on this problem but face a number of limitations: often only exhibiting robustness to attacks on OOD data or failing to maintain strong clean performance. In this work, we adapt an existing robust classification framework, TRADES, extending it to the problem of robust OOD detection and discovering a novel objective function. Recognising the critical importance of a strong clean/robust trade-off for OOD detection, we introduce an additional loss term which boosts classification and detection performance. Our approach, called HALO (Helper-based AdversariaL OOD detection), surpasses existing methods and achieves state-of-the-art performance across a number of datasets and attack settings. Extensive experiments demonstrate an average AUROC improvement of 3.15 in clean settings and 7.07 under adversarial attacks when compared to the next best method. Furthermore, HALO exhibits resistance to transferred attacks, offers tuneable performance through hyperparameter selection, and is compatible with existing OOD detection frameworks out-of-the-box, leaving open the possibility of future performance gains. Code is available at: https://github.com/hugo0076/HALO
Obtaining Example-Based Explanations from Deep Neural Networks
Venue: arXiv cs.LG 2025
Year: 2025

Most techniques for explainable machine learning focus on feature attribution, i.e., values are assigned to the features such that their sum equals the prediction. Example attribution is another form of explanation that assigns weights to the training examples, such that their scalar product with the labels equals the prediction. The latter may provide valuable complementary information to feature attribution, in particular in cases where the features are not easily interpretable. Current example-based explanation techniques have targeted a few model types only, such as k-nearest neighbors and random forests. In this work, a technique for obtaining example-based explanations from deep neural networks (EBE-DNN) is proposed. The basic idea is to use the deep neural network to obtain an embedding, which is employed by a k-nearest neighbor classifier to form a prediction; the example attribution can hence straightforwardly be derived from the latter. Results from an empirical investigation show that EBE-DNN can provide highly concentrated example attributions, i.e., the predictions can be explained with few training examples, without reducing accuracy compared to the original deep neural network. Another important finding from the empirical investigation is that the choice of layer to use for the embeddings may have a large impact on the resulting accuracy.
Open-Vocabulary Semantic Part Segmentation of 3D Human
Venue: arXiv cs.CV 2025
Year: 2025

3D part segmentation is still an open problem in the field of 3D vision and AR/VR. Due to limited 3D labeled data, traditional supervised segmentation methods fall short in generalizing to unseen shapes and categories. Recently, the advancement in vision-language models' zero-shot abilities has brought a surge in open-world 3D segmentation methods. While these methods show promising results for 3D scenes or objects, they do not generalize well to 3D humans. In this paper, we present the first open-vocabulary segmentation method capable of handling 3D human. Our framework can segment the human category into desired fine-grained parts based on the textual prompt. We design a simple segmentation pipeline, leveraging SAM to generate multi-view proposals in 2D and proposing a novel HumanCLIP model to create unified embeddings for visual and textual inputs. Compared with existing pre-trained CLIP models, the HumanCLIP model yields more accurate embeddings for human-centric contents. We also design a simple-yet-effective MaskFusion module, which classifies and fuses multi-view features into 3D semantic masks without complex voting and grouping mechanisms. The design of decoupling mask proposals and text input also significantly boosts the efficiency of per-prompt inference. Experimental results on various 3D human datasets show that our method outperforms current state-of-the-art open-vocabulary 3D segmentation methods by a large margin. In addition, we show that our method can be directly applied to various 3D representations including meshes, point clouds, and 3D Gaussian Splatting.
In-Context Learning with Hypothesis-Class Guidance
Venue: arXiv cs.LG 2025
Year: 2025

Recent research has investigated the underlying mechanisms of in-context learning (ICL) both theoretically and empirically, often using data generated from simple function classes. However, the existing work often focuses on the sequence consisting solely of labeled examples, while in practice, labeled examples are typically accompanied by an instruction, providing some side information about the task. In this work, we propose ICL with hypothesis-class guidance (ICL-HCG), a novel synthetic data model for ICL where the input context consists of the literal description of a (finite) hypothesis class H and $(x,y)$ pairs from a hypothesis chosen from H. Under our framework ICL-HCG, we conduct extensive experiments to explore: (i) a variety of generalization abilities to new hypothesis classes; (ii) different model architectures; (iii) sample complexity; (iv) in-context data imbalance; (v) the role of instruction; and (vi) the effect of pretraining hypothesis diversity. As a result, we show that (a) Transformers can successfully learn ICL-HCG and generalize to unseen hypotheses and unseen hypothesis classes, and (b) compared with ICL without instruction, ICL-HCG achieves significantly higher accuracy, demonstrating the role of instructions.
ChatMol: A Versatile Molecule Designer Based on the Numerically Enhanced Large Language Model
Venue: arXiv cs.CE 2025
Year: 2025

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement learning, often require training multiple property predictors and struggle to incorporate substructure constraints. Inspired by the success of Large Language Models (LLMs) in text generation, we propose ChatMol, a novel approach that leverages LLMs for molecule design across diverse constraint settings. Initially, we crafted a molecule representation compatible with LLMs and validated its efficacy across multiple online LLMs. Afterwards, we developed specific prompts geared towards diverse constrained molecule generation tasks to further fine-tune current LLMs while integrating feedback learning derived from property prediction. Finally, to address the limitations of LLMs in numerical recognition, we referred to the position encoding method and incorporated additional encoding for numerical values within the prompt. Experimental results across single-property, substructure-property, and multi-property constrained tasks demonstrate that ChatMol consistently outperforms state-of-the-art baselines, including VAE and RL-based methods. Notably, in multi-objective binding affinity maximization task, ChatMol achieves a significantly lower KD value of 0.25 for the protein target ESR1, while maintaining the highest overall performance, surpassing previous methods by 4.76%. Meanwhile, with numerical enhancement, the Pearson correlation coefficient between the instructed property values and those of the generated molecules increased by up to 0.49. These findings highlight the potential of LLMs as a versatile framework for molecule generation, offering a promising alternative to traditional latent space and RL-based approaches.