arXiv subjects

Di He

Publications and source records attributed to Di He.

At least 37 records · Page 2Linked to original sources

arXiv2026

Luminark: Training-free, Probabilistically-Certified Watermarking for General Vision Generative Models

In this paper, we introduce \emph{Luminark}, a training-free and probabilistically-certified watermarking method for general vision generative models. Our approach is built upon a novel watermark definition that leverages patch-level luminance statistics. Specifically, the service provider predefines a binary pattern together with corresponding patch-level thresholds. To detect a watermark in a given image, we evaluate whether the luminance of each patch surpasses its threshold and then verify whether the resulting binary pattern aligns with the target one. A simple statistical analysis demonstrates that the false positive rate of the proposed method can be effectively controlled, thereby ensuring certified detection. To enable seamless watermark injection across different paradigms, we leverage the widely adopted guidance technique as a plug-and-play mechanism and develop the \emph{watermark guidance}. This design enables Luminark to achieve generality across state-of-the-art generative models without compromising image quality. Empirically, we evaluate our approach on nine models spanning diffusion, autoregressive, and hybrid frameworks. Across all evaluations, Luminark consistently demonstrates high detection accuracy, strong robustness against common image transformations, and good performance on visual quality.

cs.CV↗

arXiv2025

Efficient Reasoning for Large Reasoning Language Models via Certainty-Guided Reflection Suppression

Recent Large Reasoning Language Models (LRLMs) employ long chain-of-thought reasoning with complex reflection behaviors, typically signaled by specific trigger words (e.g., "Wait" and "Alternatively") to enhance performance. However, these reflection behaviors can lead to the overthinking problem where the generation of redundant reasoning steps that unnecessarily increase token usage, raise inference costs, and reduce practical utility. In this paper, we propose Certainty-Guided Reflection Suppression (CGRS), a novel method that mitigates overthinking in LRLMs while maintaining reasoning accuracy. CGRS operates by dynamically suppressing the model's generation of reflection triggers when it exhibits high confidence in its current response, thereby preventing redundant reflection cycles without compromising output quality. Our approach is model-agnostic, requires no retraining or architectural modifications, and can be integrated seamlessly with existing autoregressive generation pipelines. Extensive experiments across four reasoning benchmarks (i.e., AIME24, AMC23, MATH500, and GPQA-D) demonstrate CGRS's effectiveness: it reduces token usage by an average of 18.5% to 41.9% while preserving accuracy. It also achieves the optimal balance between length reduction and performance compared to state-of-the-art baselines. These results hold consistently across model architectures (e.g., DeepSeek-R1-Distill series, QwQ-32B, and Qwen3 family) and scales (4B to 32B parameters), highlighting CGRS's practical value for efficient reasoning.

cs.CL↗

arXiv2025

AlphaDecay: Module-wise Weight Decay for Heavy-Tailed Balancing in LLMs

Weight decay is a standard regularization technique for training large language models (LLMs). While it is common to assign a uniform decay rate to every layer, this approach overlooks the structural diversity of LLMs and the varying spectral properties across modules. In this paper, we introduce AlphaDecay, a simple yet effective method that adaptively assigns different weight decay strengths to each module of an LLM. Our approach is guided by Heavy-Tailed Self-Regularization (HT-SR) theory, which analyzes the empirical spectral density (ESD) of weight correlation matrices to quantify "heavy-tailedness." Modules exhibiting more pronounced heavy-tailed ESDs, reflecting stronger feature learning, are assigned weaker decay, while modules with lighter-tailed spectra receive stronger decay. Our method leverages tailored weight decay assignments to balance the module-wise differences in spectral properties, leading to improved performance. Extensive pre-training tasks with various model sizes from 60M to 1B demonstrate that AlphaDecay achieves better perplexity and generalization than conventional uniform decay and other adaptive decay baselines. Our code is available at https://github.com/hed-ucas/AlphaDecay.

cs.CL↗

arXiv2025

Spin-Adapted Neural Network Wavefunctions in Real Space

Spin plays a fundamental role in understanding electronic structure, yet many real-space wavefunction methods fail to adequately consider it. We introduce the Spin-Adapted Antisymmetrization Method (SAAM), a general procedure that enforces exact total spin symmetry for antisymmetric many-electron wavefunctions in real space. In the context of neural network-based quantum Monte Carlo (NNQMC), SAAM leverages the expressiveness of deep neural networks to capture electron correlation while enforcing exact spin adaptation via group representation theory. This framework provides a principled route to embed physical priors into otherwise black-box neural network wavefunctions, yielding a compact representation of correlated system with neural network orbitals. Compared with existing treatments of spin in NNQMC, SAAM is more accurate and efficient, achieving exact spin purity without any additional tunable hyperparameters. To demonstrate its effectiveness, we apply SAAM to study the spin ladder of iron-sulfur clusters, a long-standing challenge for many-body methods due to their dense spectrum of nearly degenerate spin states. Our results reveal accurate resolution of low-lying spin states and spin gaps in [Fe$_2$S$_2$] and [Fe$_4$S$_4$] clusters, offering new insights into their electronic structures. In sum, these findings establish SAAM as a robust, hyperparameter-free standard for spin-adapted NNQMC, particularly for strongly correlated systems.

physics.chem-ph↗

arXiv2025

Neural Scaling Laws Surpass Chemical Accuracy for the Many-Electron Schrödinger Equation

We demonstrate, for the first time, that neural scaling laws can deliver near-exact solutions to the many-electron Schrödinger equation across a broad range of realistic molecules. This progress is enabled by the Lookahead Variational Algorithm (LAVA), an effective optimization scheme that systematically translates increased model size and computational resources into greatly improved energy accuracy for neural network wavefunctions. Across all tested cases, including benzene, the absolute energy error exhibits a systematic power-law decay with respect to model capacity and computation resources. The resulting energies not only surpass the 1 kcal/mol "chemical-accuracy" threshold but also achieve 1 kJ/mol subchemical accuracy. Beyond energies, the scaled-up neural network also yields better wavefunctions with improved physical symmetries, alongside accurate electron densities, dipole moments, and other important properties. Our approach offers a promising way forward to addressing many long-standing challenges in quantum chemistry. For instance, we improve energetic properties for systems such as the potential energy curve of nitrogen dimer as dissociation is approached and the cyclobutadiene automerization reaction barrier, producing definitive benchmarks, particularly in regimes where experimental data are sparse or highly uncertain. We also shed light on the decades-old puzzle of the cyclic ozone stability with highly accurate calculations for the cyclic-to-open ozone barrier. These results provide near-exact reference calculations with unprecedented accuracy, universal reliability and practical applicability, establishing a foundation for AI-driven quantum chemistry.

physics.chem-ph↗

arXiv2025

Defective Convolutional Networks

Robustness of convolutional neural networks (CNNs) has gained in importance on account of adversarial examples, i.e., inputs added as well-designed perturbations that are imperceptible to humans but can cause the model to predict incorrectly. Recent research suggests that the noises in adversarial examples break the textural structure, which eventually leads to wrong predictions. To mitigate the threat of such adversarial attacks, we propose defective convolutional networks that make predictions relying less on textural information but more on shape information by properly integrating defective convolutional layers into standard CNNs. The defective convolutional layers contain defective neurons whose activations are set to be a constant function. As defective neurons contain no information and are far different from standard neurons in its spatial neighborhood, the textural features cannot be accurately extracted, and so the model has to seek other features for classification, such as the shape. We show extensive evidence to justify our proposal and demonstrate that defective CNNs can defense against black-box attacks better than standard CNNs. In particular, they achieve state-of-the-art performance against transfer-based attacks without any adversarial training being applied.

cs.CV↗

arXiv2025

Solving the Hubbard model with Neural Quantum States

The rapid development of neural quantum states (NQS) has established it as a promising framework for studying quantum many-body systems. In this work, by leveraging the cutting-edge transformer-based architectures and developing highly efficient optimization algorithms, we achieve the state-of-the-art results for the doped two-dimensional (2D) Hubbard model, arguably the minimum model for high-Tc superconductivity. Interestingly, we find different attention heads in the NQS ansatz can directly encode correlations at different scales, making it capable of capturing long-range correlations and entanglements in strongly correlated systems. With these advances, we establish the half-filled stripe in the ground state of 2D Hubbard model with the next nearest neighboring hoppings, consistent with experimental observations in cuprates. Our work establishes NQS as a powerful tool for solving challenging many-fermions systems.

cond-mat.str-el↗

arXiv2025

Playing with Transformer at 30+ FPS via Next-Frame Diffusion

Autoregressive video models offer distinct advantages over bidirectional diffusion models in creating interactive video content and supporting streaming applications with arbitrary duration. In this work, we present Next-Frame Diffusion (NFD), an autoregressive diffusion transformer that incorporates block-wise causal attention, enabling iterative sampling and efficient inference via parallel token generation within each frame. Nonetheless, achieving real-time video generation remains a significant challenge for such models, primarily due to the high computational cost associated with diffusion sampling and the hardware inefficiencies inherent to autoregressive generation. To address this, we introduce two innovations: (1) We extend consistency distillation to the video domain and adapt it specifically for video models, enabling efficient inference with few sampling steps; (2) To fully leverage parallel computation, motivated by the observation that adjacent frames often share the identical action input, we propose speculative sampling. In this approach, the model generates next few frames using current action input, and discard speculatively generated frames if the input action differs. Experiments on a large-scale action-conditioned video generation benchmark demonstrate that NFD beats autoregressive baselines in terms of both visual quality and sampling efficiency. We, for the first time, achieves autoregressive video generation at over 30 Frames Per Second (FPS) on an A100 GPU using a 310M model.

cs.CV↗

arXiv2025

How Numerical Precision Affects Arithmetical Reasoning Capabilities of LLMs

Despite the remarkable success of Transformer-based large language models (LLMs) across various domains, understanding and enhancing their mathematical capabilities remains a significant challenge. In this paper, we conduct a rigorous theoretical analysis of LLMs' mathematical abilities, with a specific focus on their arithmetic performances. We identify numerical precision as a key factor that influences their effectiveness in arithmetical tasks. Our results show that Transformers operating with low numerical precision fail to address arithmetic tasks, such as iterated addition and integer multiplication, unless the model size grows super-polynomially with respect to the input length. In contrast, Transformers with standard numerical precision can efficiently handle these tasks with significantly smaller model sizes. We further support our theoretical findings through empirical experiments that explore the impact of varying numerical precision on arithmetic tasks, providing valuable insights for improving the mathematical reasoning capabilities of LLMs.

cs.LG↗

arXiv2025

Theoretical Benefit and Limitation of Diffusion Language Model

Diffusion language models have emerged as a promising approach for text generation. One would naturally expect this method to be an efficient replacement for autoregressive models since multiple tokens can be sampled in parallel during each diffusion step. However, its efficiency-accuracy trade-off is not yet well understood. In this paper, we present a rigorous theoretical analysis of a widely used type of diffusion language model, the Masked Diffusion Model (MDM), and find that its effectiveness heavily depends on the target evaluation metric. Under mild conditions, we prove that when using perplexity as the metric, MDMs can achieve near-optimal perplexity in sampling steps regardless of sequence length, demonstrating that efficiency can be achieved without sacrificing performance. However, when using the sequence error rate--which is important for understanding the "correctness" of a sequence, such as a reasoning chain--we show that the required sampling steps must scale linearly with sequence length to obtain "correct" sequences, thereby eliminating MDM's efficiency advantage over autoregressive models. Our analysis establishes the first theoretical foundation for understanding the benefits and limitations of MDMs. All theoretical findings are supported by empirical studies.

cs.LG↗

arXiv2025

DPO Meets PPO: Reinforced Token Optimization for RLHF

In the classical Reinforcement Learning from Human Feedback (RLHF) framework, Proximal Policy Optimization (PPO) is employed to learn from sparse, sentence-level rewards -- a challenging scenario in traditional deep reinforcement learning. Despite the great successes of PPO in the alignment of large language models, its open-source implementation is still largely sub-optimal. To address these issues, we introduce a framework that models RLHF problems as a Markov decision process (MDP), enabling the capture of fine-grained token-wise information. Under this framework, we introduce an algorithm Reinforced Token Optimization (\texttt{RTO}), which learns the token-wise reward function from preference data and performs policy optimization based on this learned token-wise reward signal. Theoretically, \texttt{RTO} is proven to have the capability of finding the near-optimal policy sample-efficiently. For its practical implementation, \texttt{RTO} innovatively integrates Direct Preference Optimization (DPO) and PPO. DPO, originally derived from sparse sentence rewards, surprisingly provides us with a token-wise characterization of response quality, which is seamlessly incorporated into our subsequent PPO training stage. Extensive experiments demonstrate that \texttt{RTO} performs better than PPO and other direct preference learning algorithms. In particular, RTO outperforms PPO by 7.5 points on the AlpacaEval 2 benchmark and by 4.1 points on Arena-Hard. Our code and models are available at \href{https://github.com/zkshan2002/RTO}{https://github.com/zkshan2002/RTO}.

cs.LG↗

arXiv2025

Let the Code LLM Edit Itself When You Edit the Code

In this work, we investigate a typical scenario in code generation where a developer edits existing code in real time and requests a code assistant, e.g., a large language model, to re-predict the next token or next line on the fly. Naively, the LLM needs to re-encode the entire KV cache to provide an accurate prediction. However, this process is computationally expensive, especially when the sequence length is long. Simply encoding the edited subsequence and integrating it to the original KV cache meets the temporal confusion problem, leading to significantly worse performance. We address this efficiency and accuracy trade-off by introducing \underline{\textbf{Positional \textbf{I}ntegrity \textbf{E}ncoding} (PIE). Building upon the rotary positional encoding, PIE first removes the rotary matrices in the Key cache that introduce temporal confusion and then reapplies the correct rotary matrices. This process ensures that positional relationships between tokens are correct and requires only a single round of matrix multiplication. We validate the effectiveness of PIE through extensive experiments on the RepoBench-C-8k dataset, utilizing DeepSeek-Coder models with 1.3B, 6.7B, and 33B parameters. Our evaluation includes three real-world coding tasks: code insertion, code deletion, and multi-place code editing. Results demonstrate that PIE reduces computational overhead by over 85% compared to the standard full recomputation approach across all model sizes and tasks while well approximating the model performance.

cs.CL↗

arXiv2025

Enhancing Auto-regressive Chain-of-Thought through Loop-Aligned Reasoning

Chain-of-Thought (CoT) prompting has emerged as a powerful technique for enhancing language model's reasoning capabilities. However, generating long and correct CoT trajectories is challenging. Recent studies have demonstrated that Looped Transformers possess remarkable length generalization capabilities, but their limited generality and adaptability prevent them from serving as an alternative to auto-regressive solutions. To better leverage the strengths of Looped Transformers, we propose RELAY (REasoning through Loop Alignment iterativelY). Specifically, we align the steps of Chain-of-Thought (CoT) reasoning with loop iterations and apply intermediate supervision during the training of Looped Transformers. This additional iteration-wise supervision not only preserves the Looped Transformer's ability for length generalization but also enables it to predict CoT reasoning steps for unseen data. Therefore, we leverage this Looped Transformer to generate accurate reasoning chains for complex problems that exceed the training length, which will then be used to fine-tune an auto-regressive model. We conduct extensive experiments, and the results demonstrate the effectiveness of our approach, with significant improvements in the performance of the auto-regressive model. Code will be released at https://github.com/qifanyu/RELAY.

cs.CL↗

arXiv2025

End-to-End Crystal Structure Prediction from Powder X-Ray Diffraction

Powder X-ray diffraction (PXRD) is a prevalent technique in materials characterization. While the analysis of PXRD often requires extensive human manual intervention, and most automated method only achieved at coarse-grained level. The more difficult and important task of fine-grained crystal structure prediction from PXRD remains unaddressed. This study introduces XtalNet, the first equivariant deep generative model for end-to-end crystal structure prediction from PXRD. Unlike previous crystal structure prediction methods that rely solely on composition, XtalNet leverages PXRD as an additional condition, eliminating ambiguity and enabling the generation of complex organic structures with up to 400 atoms in the unit cell. XtalNet comprises two modules: a Contrastive PXRD-Crystal Pretraining (CPCP) module that aligns PXRD space with crystal structure space, and a Conditional Crystal Structure Generation (CCSG) module that generates candidate crystal structures conditioned on PXRD patterns. Evaluation on two MOF datasets (hMOF-100 and hMOF-400) demonstrates XtalNet's effectiveness. XtalNet achieves a top-10 Match Rate of 90.2% and 79% for hMOF-100 and hMOF-400 in conditional crystal structure prediction task, respectively. XtalNet enables the direct prediction of crystal structures from experimental measurements, eliminating the need for manual intervention and external databases. This opens up new possibilities for automated crystal structure determination and the accelerated discovery of novel materials.

physics.chem-ph↗

arXiv2025

LarvSeg: Exploring Image Classification Data For Large Vocabulary Semantic Segmentation via Category-wise Attentive Classifier

Scaling up the vocabulary of semantic segmentation models is extremely challenging because annotating large-scale mask labels is labour-intensive and time-consuming. Recently, language-guided segmentation models have been proposed to address this challenge. However, their performance drops significantly when applied to out-of-distribution categories. In this paper, we propose a new large vocabulary semantic segmentation framework, called LarvSeg. Different from previous works, LarvSeg leverages image classification data to scale the vocabulary of semantic segmentation models as large-vocabulary classification datasets usually contain balanced categories and are much easier to obtain. However, for classification tasks, the category is image-level, while for segmentation we need to predict the label at pixel level. To address this issue, we first propose a general baseline framework to incorporate image-level supervision into the training process of a pixel-level segmentation model, making the trained network perform semantic segmentation on newly introduced categories in the classification data. We then observe that a model trained on segmentation data can group pixel features of categories beyond the training vocabulary. Inspired by this finding, we design a category-wise attentive classifier to apply supervision to the precise regions of corresponding categories to improve the model performance. Extensive experiments demonstrate that LarvSeg significantly improves the large vocabulary semantic segmentation performance, especially in the categories without mask labels. For the first time, we provide a 21K-category semantic segmentation model with the help of ImageNet21K. The code is available at https://github.com/HaojunYu1998/large_voc_seg.

cs.CV↗

arXiv2025

A Foundational Generative Model for Breast Ultrasound Image Analysis

Foundational models have emerged as powerful tools for addressing various tasks in clinical settings. However, their potential development to breast ultrasound analysis remains untapped. In this paper, we present BUSGen, the first foundational generative model specifically designed for breast ultrasound image analysis. Pretrained on over 3.5 million breast ultrasound images, BUSGen has acquired extensive knowledge of breast structures, pathological features, and clinical variations. With few-shot adaptation, BUSGen can generate repositories of realistic and informative task-specific data, facilitating the development of models for a wide range of downstream tasks. Extensive experiments highlight BUSGen's exceptional adaptability, significantly exceeding real-data-trained foundational models in breast cancer screening, diagnosis, and prognosis. In breast cancer early diagnosis, our approach outperformed all board-certified radiologists (n=9), achieving an average sensitivity improvement of 16.5% (P-value<0.0001). Additionally, we characterized the scaling effect of using generated data which was as effective as the collected real-world data for training diagnostic models. Moreover, extensive experiments demonstrated that our approach improved the generalization ability of downstream models. Importantly, BUSGen protected patient privacy by enabling fully de-identified data sharing, making progress forward in secure medical data utilization. An online demo of BUSGen is available at https://aibus.bio.

cs.AI↗

arXiv2024

Do Efficient Transformers Really Save Computation?

As transformer-based language models are trained on increasingly large datasets and with vast numbers of parameters, finding more efficient alternatives to the standard Transformer has become very valuable. While many efficient Transformers and Transformer alternatives have been proposed, none provide theoretical guarantees that they are a suitable replacement for the standard Transformer. This makes it challenging to identify when to use a specific model and what directions to prioritize for further investigation. In this paper, we aim to understand the capabilities and limitations of efficient Transformers, specifically the Sparse Transformer and the Linear Transformer. We focus on their reasoning capability as exhibited by Chain-of-Thought (CoT) prompts and follow previous works to model them as Dynamic Programming (DP) problems. Our results show that while these models are expressive enough to solve general DP tasks, contrary to expectations, they require a model size that scales with the problem size. Nonetheless, we identify a class of DP problems for which these models can be more efficient than the standard Transformer. We confirm our theoretical results through experiments on representative DP tasks, adding to the understanding of efficient Transformers' practical strengths and weaknesses.

cs.LG↗

arXiv2024

Static Microlensing: Concept, Method and Candidates

We propose a novel microlensing event search method that differs from either the traditional time domain method, astrometric microlensing, or the parallax microlensing method. Our method assumes that stars with nearly identical "genes" - normalized Spectral Energy Distributions (SED) bear the same luminosity within the intrinsic scatter due to stellar properties. Given a sample of stars with similar normalized SEDs, the outliers in luminosity distribution can be considered microlensing events by excluding other possible variations. In this case, we can select microlensing events from archive data rather than time domain monitoring the sky, which we describe as static microlensing. Following this concept, we collect the data from Gaia DR3 and SDSS DR16 from the northern galactic cap at high galactic latitudes. This area is not preferable for normal microlensing search due to the low stellar density and, therefore, low discovery rate. By applying a similarity search algorithm, we find 5 microlensing candidates in the Galactic halo.

astro-ph.GA↗