arXiv subjects

Qinying Gu

Publications and source records attributed to Qinying Gu.

At least 19 recordsLinked to original sources

arXiv2026

ChargeBD: Character-Aware Heterogeneous Agent Reasoning for Guided Engineering in Battery Development

Redox-flow battery (RFB) research spans molecular design, electrolyte optimization, electrode and membrane materials, stack operation, system management, and safety analysis, making it a constrained, multi-scale, and multi-objective energy-storage R&D problem. Although large language models (LLMs) can support scientific knowledge integration and proposal generation, generic LLM reasoning remains insufficiently adaptive across innovation-oriented exploration, rule-based execution, mechanistic modeling, and system-level trade-offs. Here we introduce ChargeBD, a character-aware heterogeneous-agent reasoning framework for guided engineering in battery development. Starting from a 50-question RFB-specific task set, we construct a 500-question ESS-LLM Benchmark and define MBTI-inspired persona agents as structured cognitive-bias templates rather than psychometric instruments or representations of real personalities. DeepSeek-V3-Plus is selected as the shared base model, and 16 MBTI-inspired persona agents are evaluated to construct a persona capability matrix and a cognitive advantage matrix.

stat.AP↗

arXiv2026

LABO: LLM-Accelerated Bayesian Optimization through Broad Exploration and Selective Experimentation

The high cost and data scarcity in scientific exploration have motivated the use of large language models (LLMs) as knowledge-driven components in Bayesian optimization (BO). However, existing approaches typically embed LLMs directly into the sampling or surrogate modeling pipeline, without fully leveraging their significantly lower evaluation cost compared to real-world experiments. To address this limitation, we propose LLM-Accelerated Bayesian Optimization (LABO), a framework that combines LLM predictions with experimental observations within a single BO loop. LABO employs a gating criterion to dynamically balance the reliance on LLM predictions versus actual experiments. By leveraging inexpensive LLM evaluations to broadly explore the search space and reserving costly real experiments only for regions with high uncertainty, LABO achieves more sample-efficient optimization. We provide a theoretical analysis with a cumulative regret bound that formalizes this efficiency gain. Empirical results across diverse scientific tasks demonstrate that LABO consistently outperforms existing methods under identical experimental budgets. Our results suggest that LABO offers a practical and theoretically grounded approach for integrating LLMs into scientific discovery workflows.

cs.LG↗

arXiv2026

Unleashing LLMs in Bayesian Optimization: Preference-Guided Framework for Scientific Discovery

Scientific discovery is increasingly constrained by costly experiments and limited resources, underscoring the need for efficient optimization in AI for science. Bayesian Optimization (BO), though widely adopted for balancing exploration and exploitation, often exhibits slow cold-start performance and poor scalability in high-dimensional settings, limiting its applicability in real-world scientific problems. To overcome these challenges, we propose LLM-Guided Bayesian Optimization (LGBO), the first LLM preference-guided BO framework that continuously integrates the semantic reasoning of large language models (LLMs) into the optimization loop. Unlike prior works that use LLMs only for warm-start initialization or candidate generation, LGBO introduces a region-lifted preference mechanism that embeds LLM-driven preferences into every iteration, shifting the surrogate mean in a stable and controllable way. Theoretically, we prove that LGBO does not perform significantly worse than standard BO in the worst case, while achieving significantly faster convergence when preferences align with the objective. Empirically, LGBO consistently outperforms existing methods across diverse dry benchmarks in physics, chemistry, biology, and materials science. Most notably, in a new wet-lab optimization of Fe-Cr battery electrolytes, LGBO attains \textbf{90\% of the best observed value within 6 iterations}, whereas standard BO and existing LLM-augmented baselines require more than 10. Together, these results suggest that LGBO offers a promising direction for integrating LLMs into scientific optimization workflows.

cs.AI↗

arXiv2026

Logit-Attention Divergence: Mitigating Position Bias in Multi-Image Retrieval via Attention-Guided Calibration

Multimodal Large Language Models (MLLMs) have shown strong performance in multi-image cross-modal retrieval, yet suffer from severe position bias, where predictions are dominated by input order rather than semantic relevance. Through empirical analysis, we identify a phenomenon termed Logit-Attention Divergence, in which output logits are heavily biased while internal attention maps remain well-aligned with relevant visual evidence. This observation reveals a fundamental limitation of existing logit-level calibration methods such as PriDe. Based on this insight, we propose a training-free, attention-guided debiasing framework that leverages intrinsic attention signals for instance-level correction at inference time, requiring only a minimal calibration set with negligible computational overhead. Experiments on MS-COCO-based benchmarks show that our method substantially improves permutation invariance and achieves state-of-the-art performance, enhancing accuracy by over 40\% compared to baselines. Code is available at https://github.com/brightXian/LAD.

cs.CV↗

arXiv2026

TINS: Test-time ID-prototype-separated Negative Semantics Learning for OOD Detection

Vision-language models enable OOD detection by comparing image alignment with ID labels and negative semantics. Existing negative-label-based methods mainly rely on static negative labels constructed before inference, limiting their ability to cover diverse and evolving OOD concepts. Although test-time expansion provides a natural solution, naively learning negative semantics from potential OOD samples may introduce hard ID contamination. To address this issue, we propose a \textbf{T}est-time \textbf{I}D-prototype-separated \textbf{N}egative \textbf{S}emantics learning method, termed \textbf{TINS}. TINS learns sample-specific negative text embeddings via image-to-text modality inversion and introduces ID-prototype-separated regularization to keep them separated from ID semantics. To further stabilize negative semantics expansion, TINS employs group-wise aggregation scoring and a buffer update strategy. Extensive experiments across Four-OOD, OpenOOD, Temporal-shift, and Various ID settings show consistent improvements over strong baselines. Notably, on the Four-OOD benchmark with ImageNet-1K as ID, TINS reduces the average FPR95 from 14.04\% to 6.72\%. Our code is available at https://github.com/zxk1212/tins.

cs.CV↗

arXiv2026

NMRTrans: Structure Elucidation from Experimental NMR Spectra via Set Transformers

Nuclear Magnetic Resonance (NMR) spectroscopy is fundamental for molecular structure elucidation, yet interpreting spectra at scale remains time-consuming and highly expertise-dependent. While recent spectrum-as-language modeling and retrieval-based methods have shown promise, they rely heavily on large corpora of computed spectra and exhibit notable performance drops when applied to experimental measurements. To address these issues, we build NMRSpec, a large-scale corpus of experimental $^1$H and $^{13}$C spectra mined from chemical literature, and propose NMRTrans, which models spectra as unordered peak sets and aligns the model's inductive bias with the physical nature of NMR. To our best knowledge, NMRTrans is the first NMR Transformer trained solely on large-scale experimental spectra and achieves state-of-the-art performance on experimental benchmarks, improving Top-10 Accuracy over the strongest baseline by +17.82 points (61.15% vs. 43.33%), and underscoring the importance of experimental data and structure-aware architectures for reliable NMR structure elucidation.

physics.chem-ph↗

arXiv2026

Proximal Action Replacement for Behavior Cloning Actor-Critic in Offline Reinforcement Learning

Offline reinforcement learning (RL), which optimizes policies using a previously collected static dataset, is an important branch of RL. A popular and promising approach is to regularize actor-critic methods with behavior cloning (BC), which quickly yields realistic policies and mitigates bias from out-of-distribution actions, but it can impose an often-overlooked performance ceiling: when dataset actions are suboptimal, indiscriminate imitation structurally prevents the actor from fully exploiting better actions suggested by the value function, especially in later training when imitation is already dominant. We formally analyzed this limitation by investigating convergence properties of BC-regularized actor-critic optimization and verified it on a controlled continuous bandit task. To break this ceiling, we propose proximal action replacement (PAR), an easy-to-use plug-and-play training sample replacer. PAR substitutes suboptimal dataset actions with better actions generated by a stable target policy, guided by the action-value function's local ascent direction and bounded by value uncertainty to ensure training stability. PAR is compatible with multiple BC regularization paradigms. Extensive experiments across offline RL benchmarks show that PAR consistently improves performance, and approaches state-of-the-art results simply by being combined with the basic TD3+BC.

cs.LG↗

arXiv2025

$\Delta \mathrm{Energy}$: Optimizing Energy Change During Vision-Language Alignment Improves both OOD Detection and OOD Generalization

Recent approaches for vision-language models (VLMs) have shown remarkable success in achieving fast downstream adaptation. When applied to real-world downstream tasks, VLMs inevitably encounter both the in-distribution (ID) data and out-of-distribution (OOD) data. The OOD datasets often include both covariate shifts (e.g., known classes with changes in image styles) and semantic shifts (e.g., test-time unseen classes). This highlights the importance of improving VLMs' generalization ability to covariate-shifted OOD data, while effectively detecting open-set semantic-shifted OOD classes. In this paper, inspired by the substantial energy change observed in closed-set data when re-aligning vision-language modalities (specifically by directly reducing the maximum cosine similarity to a low value), we introduce a novel OOD score, named {\Delta}Energy. {\Delta}Energy significantly outperforms the vanilla energy-based OOD score and provides a more reliable approach for OOD detection. Furthermore, {\Delta}Energy can simultaneously improve OOD generalization under covariate shifts, which is achieved by lower-bound maximization for {\Delta}Energy (termed EBM). EBM is theoretically proven to not only enhance OOD detection but also yields a domain-consistent Hessian, which serves as a strong indicator for OOD generalization. Based on this finding, we developed a unified fine-tuning framework that allows for improving VLMs' robustness in both OOD generalization and OOD detection. Extensive experiments on challenging OOD detection and generalization benchmarks demonstrate the superiority of our method, outperforming recent approaches by 10% to 25% in AUROC.

cs.CV↗

arXiv2025

Learning Primitive Embodied World Models: Towards Scalable Robotic Learning

While video-generation-based embodied world models have gained increasing attention, their reliance on large-scale embodied interaction data remains a key bottleneck. The scarcity, difficulty of collection, and high dimensionality of embodied data fundamentally limit the alignment granularity between language and actions and exacerbate the challenge of long-horizon video generation--hindering generative models from achieving a "GPT moment" in the embodied domain. There is a naive observation: the diversity of embodied data far exceeds the relatively small space of possible primitive motions. Based on this insight, we propose a novel paradigm for world modeling--Primitive Embodied World Models (PEWM). By restricting video generation to fixed short horizons, our approach 1) enables fine-grained alignment between linguistic concepts and visual representations of robotic actions, 2) reduces learning complexity, 3) improves data efficiency in embodied data collection, and 4) decreases inference latency. By equipping with a modular Vision-Language Model (VLM) planner and a Start-Goal heatmap Guidance mechanism (SGG), PEWM further enables flexible closed-loop control and supports compositional generalization of primitive-level policies over extended, complex tasks. Our framework leverages the spatiotemporal vision priors in video models and the semantic awareness of VLMs to bridge the gap between fine-grained physical interaction and high-level reasoning, paving the way toward scalable, interpretable, and general-purpose embodied intelligence.

cs.RO↗

arXiv2025

SpectrumWorld: Artificial Intelligence Foundation for Spectroscopy

Deep learning holds immense promise for spectroscopy, yet research and evaluation in this emerging field often lack standardized formulations. To address this issue, we introduce SpectrumLab, a pioneering unified platform designed to systematize and accelerate deep learning research in spectroscopy. SpectrumLab integrates three core components: a comprehensive Python library featuring essential data processing and evaluation tools, along with leaderboards; an innovative SpectrumAnnotator module that generates high-quality benchmarks from limited seed data; and SpectrumBench, a multi-layered benchmark suite covering 14 spectroscopic tasks and over 10 spectrum types, featuring spectra curated from over 1.2 million distinct chemical substances. Thorough empirical studies on SpectrumBench with 18 cutting-edge multimodal LLMs reveal critical limitations of current approaches. We hope SpectrumLab will serve as a crucial foundation for future advancements in deep learning-driven spectroscopy.

cs.LG↗

arXiv2025

Decision SpikeFormer: Spike-Driven Transformer for Decision Making

Offline reinforcement learning (RL) enables policy training solely on pre-collected data, avoiding direct environment interaction - a crucial benefit for energy-constrained embodied AI applications. Although Artificial Neural Networks (ANN)-based methods perform well in offline RL, their high computational and energy demands motivate exploration of more efficient alternatives. Spiking Neural Networks (SNNs) show promise for such tasks, given their low power consumption. In this work, we introduce DSFormer, the first spike-driven transformer model designed to tackle offline RL via sequence modeling. Unlike existing SNN transformers focused on spatial dimensions for vision tasks, we develop Temporal Spiking Self-Attention (TSSA) and Positional Spiking Self-Attention (PSSA) in DSFormer to capture the temporal and positional dependencies essential for sequence modeling in RL. Additionally, we propose Progressive Threshold-dependent Batch Normalization (PTBN), which combines the benefits of LayerNorm and BatchNorm to preserve temporal dependencies while maintaining the spiking nature of SNNs. Comprehensive results in the D4RL benchmark show DSFormer's superiority over both SNN and ANN counterparts, achieving 78.4% energy savings, highlighting DSFormer's advantages not only in energy efficiency but also in competitive performance. Code and models are public at https://wei-nijuan.github.io/DecisionSpikeFormer.

cs.LG↗

arXiv2025

Visual Position Prompt for MLLM based Visual Grounding

Although Multimodal Large Language Models (MLLMs) excel at various image-related tasks, they encounter challenges in precisely aligning coordinates with spatial information within images, particularly in position-aware tasks such as visual grounding. This limitation arises from two key factors. First, MLLMs lack explicit spatial references, making it difficult to associate textual descriptions with precise image locations. Second, their feature extraction processes prioritize global context over fine-grained spatial details, leading to weak localization capability. To address these issues, we introduce VPP-LLaVA, an MLLM enhanced with Visual Position Prompt (VPP) to improve its grounding capability. VPP-LLaVA integrates two complementary mechanisms: the global VPP overlays a learnable, axis-like tensor onto the input image to provide structured spatial cues, while the local VPP incorporates position-aware queries to support fine-grained localization.To effectively train our model with spatial guidance, we further introduce VPP-SFT, a curated dataset of 0.6M high-quality visual grounding samples. Designed in a compact format, it enables efficient training and is significantly smaller than datasets used by other MLLMs (e.g., ~21M samples in MiniGPT-v2), yet still provides a strong performance boost. The resulting model, VPP-LLaVA, not only achieves state-of-the-art results on standard visual grounding benchmarks but also demonstrates strong zero-shot generalization to challenging unseen datasets. The code and dataset are available at https://github.com/WayneTomas/VPP-LLaVA.

cs.CV↗

arXiv2025

OODD: Test-time Out-of-Distribution Detection with Dynamic Dictionary

Out-of-distribution (OOD) detection remains challenging for deep learning models, particularly when test-time OOD samples differ significantly from training outliers. We propose OODD, a novel test-time OOD detection method that dynamically maintains and updates an OOD dictionary without fine-tuning. Our approach leverages a priority queue-based dictionary that accumulates representative OOD features during testing, combined with an informative inlier sampling strategy for in-distribution (ID) samples. To ensure stable performance during early testing, we propose a dual OOD stabilization mechanism that leverages strategically generated outliers derived from ID data. To our best knowledge, extensive experiments on the OpenOOD benchmark demonstrate that OODD significantly outperforms existing methods, achieving a 26.0% improvement in FPR95 on CIFAR-100 Far OOD detection compared to the state-of-the-art approach. Furthermore, we present an optimized variant of the KNN-based OOD detection framework that achieves a 3x speedup while maintaining detection performance.

cs.CV↗

arXiv2025

Less is More: Masking Elements in Image Condition Features Avoids Content Leakages in Style Transfer Diffusion Models

Given a style-reference image as the additional image condition, text-to-image diffusion models have demonstrated impressive capabilities in generating images that possess the content of text prompts while adopting the visual style of the reference image. However, current state-of-the-art methods often struggle to disentangle content and style from style-reference images, leading to issues such as content leakages. To address this issue, we propose a masking-based method that efficiently decouples content from style without the need of tuning any model parameters. By simply masking specific elements in the style reference's image features, we uncover a critical yet under-explored principle: guiding with appropriately-selected fewer conditions (e.g., dropping several image feature elements) can efficiently avoid unwanted content flowing into the diffusion models, enhancing the style transfer performances of text-to-image diffusion models. In this paper, we validate this finding both theoretically and experimentally. Extensive experiments across various styles demonstrate the effectiveness of our masking-based method and support our theoretical results.

cs.CV↗

arXiv2024

Enhancing Nursing and Elderly Care with Large Language Models: An AI-Driven Framework

This paper explores the application of large language models (LLMs) in nursing and elderly care, focusing on AI-driven patient monitoring and interaction. We introduce a novel Chinese nursing dataset and implement incremental pre-training (IPT) and supervised fine-tuning (SFT) techniques to enhance LLM performance in specialized tasks. Using LangChain, we develop a dynamic nursing assistant capable of real-time care and personalized interventions. Experimental results demonstrate significant improvements, paving the way for AI-driven solutions to meet the growing demands of healthcare in aging populations.

cs.CL↗

arXiv2024

Synergistic Development of Perovskite Memristors and Algorithms for Robust Analog Computing

Analog computing using non-volatile memristors has emerged as a promising solution for energy-efficient deep learning. New materials, like perovskites-based memristors are recently attractive due to their cost-effectiveness, energy efficiency and flexibility. Yet, challenges in material diversity and immature fabrications require extensive experimentation for device development. Moreover, significant non-idealities in these memristors often impede them for computing. Here, we propose a synergistic methodology to concurrently optimize perovskite memristor fabrication and develop robust analog DNNs that effectively address the inherent non-idealities of these memristors. Employing Bayesian optimization (BO) with a focus on usability, we efficiently identify optimal materials and fabrication conditions for perovskite memristors. Meanwhile, we developed "BayesMulti", a DNN training strategy utilizing BO-guided noise injection to improve the resistance of analog DNNs to memristor imperfections. Our approach theoretically ensures that within a certain range of parameter perturbations due to memristor non-idealities, the prediction outcomes remain consistent. Our integrated approach enables use of analog computing in much deeper and wider networks, which significantly outperforms existing methods in diverse tasks like image classification, autonomous driving, species identification, and large vision-language models, achieving up to 100-fold improvements. We further validate our methodology on a 10$\times$10 optimized perovskite memristor crossbar, demonstrating high accuracy in a classification task and low energy consumption. This study offers a versatile solution for efficient optimization of various analog computing systems, encompassing both devices and algorithms.

cs.LG↗

arXiv2024

MiniConGTS: A Near Ultimate Minimalist Contrastive Grid Tagging Scheme for Aspect Sentiment Triplet Extraction

Aspect Sentiment Triplet Extraction (ASTE) aims to co-extract the sentiment triplets in a given corpus. Existing approaches within the pretraining-finetuning paradigm tend to either meticulously craft complex tagging schemes and classification heads, or incorporate external semantic augmentation to enhance performance. In this study, we, for the first time, re-evaluate the redundancy in tagging schemes and the internal enhancement in pretrained representations. We propose a method to improve and utilize pretrained representations by integrating a minimalist tagging scheme and a novel token-level contrastive learning strategy. The proposed approach demonstrates comparable or superior performance compared to state-of-the-art techniques while featuring a more compact design and reduced computational overhead. Additionally, we are the first to formally evaluate GPT-4's performance in few-shot learning and Chain-of-Thought scenarios for this task. The results demonstrate that the pretraining-finetuning paradigm remains highly effective even in the era of large language models.

cs.CL↗

arXiv2024

CRoFT: Robust Fine-Tuning with Concurrent Optimization for OOD Generalization and Open-Set OOD Detection

Recent vision-language pre-trained models (VL-PTMs) have shown remarkable success in open-vocabulary tasks. However, downstream use cases often involve further fine-tuning of VL-PTMs, which may distort their general knowledge and impair their ability to handle distribution shifts. In real-world scenarios, machine learning systems inevitably encounter both covariate shifts (e.g., changes in image styles) and semantic shifts (e.g., test-time unseen classes). This highlights the importance of enhancing out-of-distribution (OOD) generalization on covariate shifts and simultaneously detecting semantic-shifted unseen classes. Thus a critical but underexplored question arises: How to improve VL-PTMs' generalization ability to closed-set OOD data, while effectively detecting open-set unseen classes during fine-tuning? In this paper, we propose a novel objective function of OOD detection that also serves to improve OOD generalization. We show that minimizing the gradient magnitude of energy scores on training data leads to domain-consistent Hessians of classification loss, a strong indicator for OOD generalization revealed by theoretical analysis. Based on this finding, we have developed a unified fine-tuning framework that allows for concurrent optimization of both tasks. Extensive experiments have demonstrated the superiority of our method. The code is available at https://github.com/LinLLLL/CRoFT.

cs.CV↗