arXiv subjects

Yu Li

Publications and source records attributed to Yu Li.

At least 235 records · Page 13Linked to original sources

arXiv2025

BioMD: All-atom Generative Model for Biomolecular Dynamics Simulation

Molecular dynamics (MD) simulations are essential tools in computational chemistry and drug discovery, offering crucial insights into dynamic molecular behavior. However, their utility is significantly limited by substantial computational costs, which severely restrict accessible timescales for many biologically relevant processes. Despite the encouraging performance of existing machine learning (ML) methods, they struggle to generate extended biomolecular system trajectories, primarily due to the lack of MD datasets and the large computational demands of modeling long historical trajectories. Here, we introduce BioMD, the first all-atom generative model to simulate long-timescale protein-ligand dynamics using a hierarchical framework of forecasting and interpolation. We demonstrate the effectiveness and versatility of BioMD on the DD-13M (ligand unbinding) and MISATO datasets. For both datasets, BioMD generates highly realistic conformations, showing high physical plausibility and low reconstruction errors. Besides, BioMD successfully generates ligand unbinding paths for 97.1% of the protein-ligand systems within ten attempts, demonstrating its ability to explore critical unbinding pathways. Collectively, these results establish BioMD as a tool for simulating complex biomolecular processes, offering broad applicability for computational chemistry and drug discovery.

physics.chem-ph↗

arXiv2025

Linear Preference Optimization: Decoupled Gradient Control via Absolute Regularization

DPO (Direct Preference Optimization) has become a widely used offline preference optimization algorithm due to its simplicity and training stability. However, DPO is prone to overfitting and collapse. To address these challenges, we propose Linear Preference Optimization (LPO), a novel alignment framework featuring three key innovations. First, we introduce gradient decoupling by replacing the log-sigmoid function with an absolute difference loss, thereby isolating the optimization dynamics. Second, we improve stability through an offset constraint combined with a positive regularization term to preserve the chosen response quality. Third, we implement controllable rejection suppression using gradient separation with straightforward estimation and a tunable coefficient that linearly regulates the descent of the rejection probability. Through extensive experiments, we demonstrate that LPO consistently improves performance on various tasks, including general text tasks, math tasks, and text-to-speech (TTS) tasks. These results establish LPO as a robust and tunable paradigm for preference alignment, and we release the source code, models, and training data publicly.

cs.LG↗

arXiv2025

Operads with trivial $\mathbb{A}$-actions

We study operads with trivial $\mathbb{A}$-actions and prove an equivalence between the category of $\mathbb{A}$-trivial operads and that of pseudo-graded-Perm associative algebras. As a consequence, we show that finitely generated $\mathbb{A}$-trivial operads are right noetherian of integral Gelfand-Kirillov dimension and that every element in a prime $\mathbb{A}$-trivial operad is central.

math.RA↗

arXiv2025

The 6H-Perovskite Dimer Lattice with Antiferromagnetic Interactions: Ba$_3$ARu$_2$O$_9$

We investigate the magnetic behavior of the 6H-perovskite dimer lattice Ba$_3$Zn$_{1-x}$Ca$_x$Ru$_2$O$_9$ using analytical theory, density functional theory, inelastic neutron scattering, and modeling of historical magnetization and neutron-scattering data. A dimer mean-field theory built upon classical Luttinger-Tisza analysis generates a phase diagram revealing a transition from a nonmagnetic singlet to a finite-moment ground state as interdimer couplings increase. A (generalized) linear spin-wave theory captures multiplet mixing, excitation gap closing, and fluctuation-induced moment suppression. Density functional theory on select compounds and neutron spectroscopy on dilute Ba$_3$Zn(Ru$_{1-x}$Sb$_x$)$_2$O$_9$ confirm the exchange hierarchy, enabling quantification of previously published experiments within this framework. Our results identify three mechanisms for magnetic moment suppression: quantum fluctuations, ligand hybridization, and nonmagnetic-singlet/magnetic-multiplet mixing.

cond-mat.str-el↗

arXiv2025

Generative Modeling with Multi-Instance Reward Learning for E-commerce Creative Optimization

In e-commerce advertising, selecting the most compelling combination of creative elements -- such as titles, images, and highlights -- is critical for capturing user attention and driving conversions. However, existing methods often evaluate creative components individually, failing to navigate the exponentially large search space of possible combinations. To address this challenge, we propose a novel framework named GenCO that integrates generative modeling with multi-instance reward learning. Our unified two-stage architecture first employs a generative model to efficiently produce a diverse set of creative combinations. This generative process is optimized with reinforcement learning, enabling the model to effectively explore and refine its selections. Next, to overcome the challenge of sparse user feedback, a multi-instance learning model attributes combination-level rewards, such as clicks, to the individual creative elements. This allows the reward model to provide a more accurate feedback signal, which in turn guides the generative model toward creating more effective combinations. Deployed on a leading e-commerce platform, our approach has significantly increased advertising revenue, demonstrating its practical value. Additionally, we are releasing a large-scale industrial dataset to facilitate further research in this important domain.

cs.LG↗

arXiv2025

UGD-IML: A Unified Generative Diffusion-based Framework for Constrained and Unconstrained Image Manipulation Localization

In the digital age, advanced image editing tools pose a serious threat to the integrity of visual content, making image forgery detection and localization a key research focus. Most existing Image Manipulation Localization (IML) methods rely on discriminative learning and require large, high-quality annotated datasets. However, current datasets lack sufficient scale and diversity, limiting model performance in real-world scenarios. To overcome this, recent studies have explored Constrained IML (CIML), which generates pixel-level annotations through algorithmic supervision. However, existing CIML approaches often depend on complex multi-stage pipelines, making the annotation process inefficient. In this work, we propose a novel generative framework based on diffusion models, named UGD-IML, which for the first time unifies both IML and CIML tasks within a single framework. By learning the underlying data distribution, generative diffusion models inherently reduce the reliance on large-scale labeled datasets, allowing our approach to perform effectively even under limited data conditions. In addition, by leveraging a class embedding mechanism and a parameter-sharing design, our model seamlessly switches between IML and CIML modes without extra components or training overhead. Furthermore, the end-to-end design enables our model to avoid cumbersome steps in the data annotation process. Extensive experimental results on multiple datasets demonstrate that UGD-IML outperforms the SOTA methods by an average of 9.66 and 4.36 in terms of F1 metrics for IML and CIML tasks, respectively. Moreover, the proposed method also excels in uncertainty estimation, visualization and robustness.

cs.CV↗

arXiv2025

Graph Federated Learning for Personalized Privacy Recommendation

Federated recommendation systems (FedRecs) have gained significant attention for providing privacy-preserving recommendation services. However, existing FedRecs assume that all users have the same requirements for privacy protection, i.e., they do not upload any data to the server. The approaches overlook the potential to enhance the recommendation service by utilizing publicly available user data. In real-world applications, users can choose to be private or public. Private users' interaction data is not shared, while public users' interaction data can be shared. Inspired by the issue, this paper proposes a novel Graph Federated Learning for Personalized Privacy Recommendation (GFed-PP) that adapts to different privacy requirements while improving recommendation performance. GFed-PP incorporates the interaction data of public users to build a user-item interaction graph, which is then used to form a user relationship graph. A lightweight graph convolutional network (GCN) is employed to learn each user's user-specific personalized item embedding. To protect user privacy, each client learns the user embedding and the scoring function locally. Additionally, GFed-PP achieves optimization of the federated recommendation framework through the initialization of item embedding on clients and the aggregation of the user relationship graph on the server. Experimental results demonstrate that GFed-PP significantly outperforms existing methods for five datasets, offering superior recommendation accuracy without compromising privacy. This framework provides a practical solution for accommodating varying privacy preferences in federated recommendation systems.

cs.LG↗

arXiv2025

FinCPRG: A Bidirectional Generation Pipeline for Hierarchical Queries and Rich Relevance in Financial Chinese Passage Retrieval

In recent years, large language models (LLMs) have demonstrated significant potential in constructing passage retrieval datasets. However, existing methods still face limitations in expressing cross-doc query needs and controlling annotation quality. To address these issues, this paper proposes a bidirectional generation pipeline, which aims to generate 3-level hierarchical queries for both intra-doc and cross-doc scenarios and mine additional relevance labels on top of direct mapping annotation. The pipeline introduces two query generation methods: bottom-up from single-doc text and top-down from multi-doc titles. The bottom-up method uses LLMs to disassemble and generate structured queries at both sentence-level and passage-level simultaneously from intra-doc passages. The top-down approach incorporates three key financial elements--industry, topic, and time--to divide report titles into clusters and prompts LLMs to generate topic-level queries from each cluster. For relevance annotation, our pipeline not only relies on direct mapping annotation from the generation relationship but also implements an indirect positives mining method to enrich the relevant query-passage pairs. Using this pipeline, we constructed a Financial Passage Retrieval Generated dataset (FinCPRG) from almost 1.3k Chinese financial research reports, which includes hierarchical queries and rich relevance labels. Through evaluations of mined relevance labels, benchmarking and training experiments, we assessed the quality of FinCPRG and validated its effectiveness as a passage retrieval dataset for both training and benchmarking.

cs.IR↗

arXiv2025

ModFus-DM: Explore the Representation in Modulated Signal Diffusion Generated Models

Automatic modulation classification (AMC) is essential for wireless communication systems in both military and civilian applications. However, existing deep learning-based AMC methods often require large labeled signals and struggle with non-fixed signal lengths, distribution shifts, and limited labeled signals. To address these challenges, we propose a modulation-driven feature fusion via diffusion model (ModFus-DM), a novel unsupervised AMC framework that leverages the generative capacity of diffusion models for robust modulation representation learning. We design a modulated signal diffusion generation model (MSDGM) to implicitly capture structural and semantic information through a progressive denoising process. Additionally, we propose the diffusion-aware feature fusion (DAFFus) module, which adaptively aggregates multi-scale diffusion features to enhance discriminative representation. Extensive experiments on RML2016.10A, RML2016.10B, RML2018.01A and RML2022 datasets demonstrate that ModFus-DM significantly outperforms existing methods in various challenging scenarios, such as limited-label settings, distribution shifts, variable-length signal recognition and channel fading scenarios. Notably, ModFus-DM achieves over 88.27% accuracy in 24-type recognition tasks at SNR $\geq $ 12dB with only 10 labeled signals per type.

eess.SP↗

arXiv2025

GUAVA: Generalizable Upper Body 3D Gaussian Avatar

Reconstructing a high-quality, animatable 3D human avatar with expressive facial and hand motions from a single image has gained significant attention due to its broad application potential. 3D human avatar reconstruction typically requires multi-view or monocular videos and training on individual IDs, which is both complex and time-consuming. Furthermore, limited by SMPLX's expressiveness, these methods often focus on body motion but struggle with facial expressions. To address these challenges, we first introduce an expressive human model (EHM) to enhance facial expression capabilities and develop an accurate tracking method. Based on this template model, we propose GUAVA, the first framework for fast animatable upper-body 3D Gaussian avatar reconstruction. We leverage inverse texture mapping and projection sampling techniques to infer Ubody (upper-body) Gaussians from a single image. The rendered images are refined through a neural refiner. Experimental results demonstrate that GUAVA significantly outperforms previous methods in rendering quality and offers significant speed improvements, with reconstruction times in the sub-second range (0.1s), and supports real-time animation and rendering.

cs.CV↗

arXiv2025

Qffusion: Controllable Portrait Video Editing via Quadrant-Grid Attention Learning

This paper presents Qffusion, a dual-frame-guided framework for portrait video editing. Specifically, we consider a design principle of ``animation for editing'', and train Qffusion as a general animation framework from two still reference images while we can use it for portrait video editing easily by applying modified start and end frames as references during inference. Leveraging the powerful generative power of Stable Diffusion, we propose a Quadrant-grid Arrangement (QGA) scheme for latent re-arrangement, which arranges the latent codes of two reference images and that of four facial conditions into a four-grid fashion, separately. Then, we fuse features of these two modalities and use self-attention for both appearance and temporal learning, where representations at different times are jointly modeled under QGA. Our Qffusion can achieve stable video editing without additional networks or complex training stages, where only the input format of Stable Diffusion is modified. Further, we propose a Quadrant-grid Propagation (QGP) inference strategy, which enjoys a unique advantage on stable arbitrary-length video generation by processing reference and condition frames recursively. Through extensive experiments, Qffusion consistently outperforms state-of-the-art techniques on portrait video editing. Project page: https://qffusion.github.io/page/.

cs.CV↗

arXiv2025

Adaptive Articulated Object Manipulation On The Fly with Foundation Model Reasoning and Part Grounding

Articulated objects pose diverse manipulation challenges for robots. Since their internal structures are not directly observable, robots must adaptively explore and refine actions to generate successful manipulation trajectories. While existing works have attempted cross-category generalization in adaptive articulated object manipulation, two major challenges persist: (1) the geometric diversity of real-world articulated objects complicates visual perception and understanding, and (2) variations in object functions and mechanisms hinder the development of a unified adaptive manipulation strategy. To address these challenges, we propose AdaRPG, a novel framework that leverages foundation models to extract object parts, which exhibit greater local geometric similarity than entire objects, thereby enhancing visual affordance generalization for functional primitive skills. To support this, we construct a part-level affordance annotation dataset to train the affordance model. Additionally, AdaRPG utilizes the common knowledge embedded in foundation models to reason about complex mechanisms and generate high-level control codes that invoke primitive skill functions based on part affordance inference. Simulation and real-world experiments demonstrate AdaRPG's strong generalization ability across novel articulated object categories.

cs.RO↗

arXiv2025

Can One Domain Help Others? A Data-Centric Study on Multi-Domain Reasoning via Reinforcement Learning

Reinforcement Learning with Verifiable Rewards (RLVR) has emerged as a powerful paradigm for enhancing the reasoning capabilities of LLMs. Existing research has predominantly concentrated on isolated reasoning domains such as mathematical problem-solving, coding tasks, or logical reasoning. However, real world reasoning scenarios inherently demand an integrated application of multiple cognitive skills. Despite this, the interplay among these reasoning skills under reinforcement learning remains poorly understood. To bridge this gap, we present a systematic investigation of multi-domain reasoning within the RLVR framework, explicitly focusing on three primary domains: mathematical reasoning, code generation, and logical puzzle solving. We conduct a comprehensive study comprising four key components: (1) Leveraging the GRPO algorithm and the Qwen-2.5-7B model family, our study thoroughly evaluates the models' in-domain improvements and cross-domain generalization capabilities when trained on single-domain datasets. (2) Additionally, we examine the intricate interactions including mutual enhancements and conflicts that emerge during combined cross-domain training. (3) To further understand the influence of SFT on RL, we also analyze and compare performance differences between base and instruct models under identical RL configurations. (4) Furthermore, we delve into critical RL training details, systematically exploring the impacts of curriculum learning strategies, variations in reward design, and language-specific factors. Through extensive experiments, our results offer significant insights into the dynamics governing domain interactions, revealing key factors influencing both specialized and generalizable reasoning performance. These findings provide valuable guidance for optimizing RL methodologies to foster comprehensive, multi-domain reasoning capabilities in LLMs.

cs.AI↗

arXiv2025

Vector Quantization Prompting for Continual Learning

Continual learning requires to overcome catastrophic forgetting when training a single model on a sequence of tasks. Recent top-performing approaches are prompt-based methods that utilize a set of learnable parameters (i.e., prompts) to encode task knowledge, from which appropriate ones are selected to guide the fixed pre-trained model in generating features tailored to a certain task. However, existing methods rely on predicting prompt identities for prompt selection, where the identity prediction process cannot be optimized with task loss. This limitation leads to sub-optimal prompt selection and inadequate adaptation of pre-trained features for a specific task. Previous efforts have tried to address this by directly generating prompts from input queries instead of selecting from a set of candidates. However, these prompts are continuous, which lack sufficient abstraction for task knowledge representation, making them less effective for continual learning. To address these challenges, we propose VQ-Prompt, a prompt-based continual learning method that incorporates Vector Quantization (VQ) into end-to-end training of a set of discrete prompts. In this way, VQ-Prompt can optimize the prompt selection process with task loss and meanwhile achieve effective abstraction of task knowledge for continual learning. Extensive experiments show that VQ-Prompt outperforms state-of-the-art continual learning methods across a variety of benchmarks under the challenging class-incremental setting. The code is available at \href{https://github.com/jiaolifengmi/VQ-Prompt}{this https URL}.

cs.LG↗

arXiv2025

Lattice-charge coupling in a trilayer nickelate with intertwined density wave order

Intertwined charge and spin correlations are ubiquitous in a wide range of transition metal oxides and are often perceived as intimately related to unconventional superconductivity. Theoretically envisioned as driven by strong electronic correlations, the intertwined order is usually found to be strongly coupled to the lattice as signaled by pronounced phonon softening. Recently, both charge/spin density waves (CDW/SDW) and superconductivity have been discovered in several Ruddlesden-Popper (RP) nickelates, in particular trilayer nickelates RE4Ni3O10 (RE=Pr, La). The nature of the intertwined order and the role of lattice-charge coupling are at the heart of the debate about these materials. Using inelastic X-ray scattering, we mapped the phonon dispersions in RE4Ni3O10 and found no evidence of phonon softening near the CDW wavevector over a wide temperature range. Calculations of the electronic susceptibility revealed a peak at the observed SDW ordering vector but not at the CDW wavevector. The absence of phonon softening is in sharp contrast to that in canonical oxide materials, notably cuprates. Our experimental and theoretical findings highlight the crucial role of the spin degree of freedom and establish a foundation for understanding the interplay between superconductivity and density-wave transitions in RP nickelate superconductors and beyond.

cond-mat.str-el↗

arXiv2025

REST: Stress Testing Large Reasoning Models by Asking Multiple Problems at Once

Recent Large Reasoning Models (LRMs) have achieved remarkable progress on task-specific benchmarks, yet their evaluation methods remain constrained by isolated problem-solving paradigms. Existing benchmarks predominantly assess single-question reasoning through sequential testing, resulting critical limitations: (1) vulnerability to data contamination and less challenging (e.g., DeepSeek-R1 achieves 97.0% on MATH500), forcing costly creation of new questions with large human efforts, (2) failure to evaluate models under multi-context pressure, a key requirement for real-world deployment. To bridge this gap, we present REST (Reasoning Evaluation through Simultaneous Testing), a stress-testing framework that exposes LRMs to multiple problems simultaneously. Beyond basic reasoning, REST evaluates several under-tested capabilities: contextual priority allocation, cross-problem interference resistance, and dynamic cognitive load management. Our evaluation reveals several striking findings: Even state-of-the-art (SOTA) models like DeepSeek-R1 exhibit substantial performance degradation under stress testing. Crucially, REST demonstrates stronger discriminative power than existing benchmarks, revealing pronounced performance differences among models that exhibit similar, near-ceiling performance under single-question evaluations. Some key insights emerge from our analysis: (1) the "overthinking trap" is a critical factor contributing to the performance degradation; (2) the models trained with "long2short" technique preserve more accuracy of their single-problem performance under REST, outperforming standard-trained counterparts. These results establish REST as a cost-efficient, future-proof evaluation paradigm that better reflects real-world reasoning demands while reducing reliance on continuous human annotation. Code and results are available at https://opendatalab.github.io/REST.

cs.CL↗

arXiv2025

Function-to-Style Guidance of LLMs for Code Translation

Large language models (LLMs) have made significant strides in code translation tasks. However, ensuring both the correctness and readability of translated code remains a challenge, limiting their effective adoption in real-world software development. In this work, we propose F2STrans, a function-to-style guiding paradigm designed to progressively improve the performance of LLMs in code translation. Our approach comprises two key stages: (1) Functional learning, which optimizes translation correctness using high-quality source-target code pairs mined from online programming platforms, and (2) Style learning, which improves translation readability by incorporating both positive and negative style examples. Additionally, we introduce a novel code translation benchmark that includes up-to-date source code, extensive test cases, and manually annotated ground-truth translations, enabling comprehensive functional and stylistic evaluations. Experiments on both our new benchmark and existing datasets demonstrate that our approach significantly improves code translation performance. Notably, our approach enables Qwen-1.5B to outperform prompt-enhanced Qwen-32B and GPT-4 on average across 20 diverse code translation scenarios.

cs.AI↗

arXiv2025

FinBERT2: A Specialized Bidirectional Encoder for Bridging the Gap in Finance-Specific Deployment of Large Language Models

In natural language processing (NLP), the focus has shifted from encoder-only tiny language models like BERT to decoder-only large language models(LLMs) such as GPT-3. However, LLMs' practical application in the financial sector has revealed three limitations: (1) LLMs often perform worse than fine-tuned BERT on discriminative tasks despite costing much higher computational resources, such as market sentiment analysis in financial reports; (2) Application on generative tasks heavily relies on retrieval augmented generation (RAG) methods to provide current and specialized information, with general retrievers showing suboptimal performance on domain-specific retrieval tasks; (3) There are additional inadequacies in other feature-based scenarios, such as topic modeling. We introduce FinBERT2, a specialized bidirectional encoder pretrained on a high-quality, financial-specific corpus of 32b tokens. This represents the largest known Chinese financial pretraining corpus for models of this parameter size. As a better backbone, FinBERT2 can bridge the gap in the financial-specific deployment of LLMs through the following achievements: (1) Discriminative fine-tuned models (Fin-Labelers) outperform other (Fin)BERT variants by 0.4%-3.3% and leading LLMs by 9.7%-12.3% on average across five financial classification tasks. (2) Contrastive fine-tuned models (Fin-Retrievers) outperform both open-source (e.g., +6.8\% avg improvement over BGE-base-zh) and proprietary (e.g., +4.2\% avg improvement over OpenAI's text-embedding-3-large) embedders across five financial retrieval tasks; (3) Building on FinBERT2 variants, we construct the Fin-TopicModel, which enables superior clustering and topic representation for financial titles. Our work revisits financial BERT models through comparative analysis with contemporary LLMs and offers practical insights for effectively utilizing FinBERT in the LLMs era.

cs.IR↗