arXiv subjects

Yang Yang

Publications and source records attributed to Yang Yang.

At least 487 records · Page 27Linked to original sources

arXiv2025

Nonadiabatic Dynamics with Constrained Nuclear-Electronic Orbital Theory

Incorporating nuclear quantum effects into nonadiabatic dynamics remains a significant challenge. Herein we introduce new nonadiabatic dynamics approaches based on the recently developed constrained nuclear-electronic orbital (CNEO) theory. The CNEO approach integrates nuclear quantum effects, particularly quantum nuclear delocalization effects, into effective potential energy surfaces. When combined with Ehrenfest dynamics and surface hopping, it efficiently captures both nonadiabaticity and quantum nuclear delocalization effects. We apply these new approaches to a one-dimensional proton-coupled electron transfer model and find that they outperform conventional Ehrenfest dynamics and surface hopping in predicting proton transfer dynamics and proton transmission probabilities, especially in the low momentum regime.

physics.chem-ph↗

arXiv2025

A quantitative theory and atomistic simulation study on the soft-sphere crystal-melt interfacial properties: II. Interfacial free energies

This study proposes a new method for predicting the crystal-melt interfacial free energy ($γ$) using the Ginzburg-Landau (GL) model, enhanced by atomistic simulation data for more accurate density wave profiles. The analysis focuses on the soft-sphere system governed by an inverse power potential that stabilizes both BCC and FCC phases. Equilibrium molecular dynamics (MD) simulations are used to obtain density wave amplitude distributions, which serve as inputs for the GL model to predict $γ$ and its anisotropy. The predicted $γ$ values exhibit strong agreement with prior benchmark simulation experimental studies, particularly for FCC crystal-melt interfaces (CMIs). The GL models for the CMI $γ$ are proved to be both computationally efficient and reasonably valid, offering quantitative predictions of $γ$ while providing insights into the factors controlling its magnitude and anisotropy. Key improvement is suggested for the variational procedure used in the two-mode CMI free energy functionals, and potential upgrades to the GL model are also proposed to further enhance predictive accuracy.

cond-mat.mtrl-sci↗

arXiv2025

A Study of Multiple Molecular Lines at the 3 mm Band toward Gas Infalling Sources

The study of multiple molecular spectral lines in gas infalling sources can provide the physical and chemical properties of these sources and help us estimate their evolutionary stages. We report line detections within the 3 mm band using the FTS wide-sideband mode of the IRAM 30 m telescope toward 20 gas-infalling sources. Using XCLASS, we identify the emission lines of up to 22 molecular species (including a few isotopologues) and one hydrogen radio recombination line in these sources. H$^{13}$CO$^+$, HCO$^+$, HCN, HNC, c-C$_3$H$_2$, and CCH lines are detected in 15 sources. We estimate the rotation temperatures and column densities of these molecular species using the LTE radiative transfer model, and compare the molecular abundances of these sources with those from nine high-mass star-forming regions reported in previous studies and with those from the chemical model. Our results suggest that G012.79-0.20, G012.87-0.22 clump A and B, and G012.96-0.23 clump A may be in the high-mass protostellar object stage, while sources with fewer detected species may be in the earlier evolutionary stage. Additionally, the CCH and c-C$_3$H$_2$ column densities in our sources reveal a linear correlation, with a ratio of N(CCH)/N(c-C$_3$H$_2$) = 89.2$\pm$5.6, which is higher than the ratios reported in the literature. When considering only sources with lower column densities, this ratio decreases to 29.0$\pm$6.1, consistent with those of diffuse clouds. Furthermore, a comparison between the N(CCH)/N(c-C$_3$H$_2$) ratio and the sources' physical parameters reveals a correlation, with sources exhibiting higher ratios tending to have higher kinetic temperatures and H$_2$ column densities.

astro-ph.GA↗

arXiv2025

Exploring Kernel Transformations for Implicit Neural Representations

Implicit neural representations (INRs), which leverage neural networks to represent signals by mapping coordinates to their corresponding attributes, have garnered significant attention. They are extensively utilized for image representation, with pixel coordinates as input and pixel values as output. In contrast to prior works focusing on investigating the effect of the model's inside components (activation function, for instance), this work pioneers the exploration of the effect of kernel transformation of input/output while keeping the model itself unchanged. A byproduct of our findings is a simple yet effective method that combines scale and shift to significantly boost INR with negligible computation overhead. Moreover, we present two perspectives, depth and normalization, to interpret the performance benefits caused by scale and shift transformation. Overall, our work provides a new avenue for future works to understand and improve INR through the lens of kernel transformation.

cs.CV↗

arXiv2025

Enhancing Embedding Representation Stability in Recommendation Systems with Semantic ID

The exponential growth of online content has posed significant challenges to ID-based models in industrial recommendation systems, ranging from extremely high cardinality and dynamically growing ID space, to highly skewed engagement distributions, to prediction instability as a result of natural id life cycles (e.g, the birth of new IDs and retirement of old IDs). To address these issues, many systems rely on random hashing to handle the id space and control the corresponding model parameters (i.e embedding table). However, this approach introduces data pollution from multiple ids sharing the same embedding, leading to degraded model performance and embedding representation instability. This paper examines these challenges and introduces Semantic ID prefix ngram, a novel token parameterization technique that significantly improves the performance of the original Semantic ID. Semantic ID prefix ngram creates semantically meaningful collisions by hierarchically clustering items based on their content embeddings, as opposed to random assignments. Through extensive experimentation, we demonstrate that Semantic ID prefix ngram not only addresses embedding instability but also significantly improves tail id modeling, reduces overfitting, and mitigates representation shifts. We further highlight the advantages of Semantic ID prefix ngram in attention-based models that contextualize user histories, showing substantial performance improvements. We also report our experience of integrating Semantic ID into Meta production Ads Ranking system, leading to notable performance gains and enhanced prediction stability in live deployments.

cs.IR↗

arXiv2025

CellVTA: Enhancing Vision Foundation Models for Accurate Cell Segmentation and Classification

Cell instance segmentation is a fundamental task in digital pathology with broad clinical applications. Recently, vision foundation models, which are predominantly based on Vision Transformers (ViTs), have achieved remarkable success in pathology image analysis. However, their improvements in cell instance segmentation remain limited. A key challenge arises from the tokenization process in ViTs, which substantially reduces the spatial resolution of input images, leading to suboptimal segmentation quality, especially for small and densely packed cells. To address this problem, we propose CellVTA (Cell Vision Transformer with Adapter), a novel method that improves the performance of vision foundation models for cell instance segmentation by incorporating a CNN-based adapter module. This adapter extracts high-resolution spatial information from input images and injects it into the ViT through a cross-attention mechanism. Our method preserves the core architecture of ViT, ensuring seamless integration with pretrained foundation models. Extensive experiments show that CellVTA achieves 0.538 mPQ on the CoNIC dataset and 0.506 mPQ on the PanNuke dataset, which significantly outperforms the state-of-the-art cell segmentation methods. Ablation studies confirm the superiority of our approach over other fine-tuning strategies, including decoder-only fine-tuning and full fine-tuning. Our code and models are publicly available at https://github.com/JieZheng-ShanghaiTech/CellVTA.

cs.CV↗

arXiv2025

A polyhedral scaled boundary finite element method solving three-dimensional heat conduction problems

In this study, we derived a three-dimensional scaled boundary finite element formulation for heat conduction problems. By incorporating Wachspress shape functions, a polyhedral scaled boundary finite element method (PSBFEM) was proposed to address heat conduction challenges in complex geometries. To address the complexity of traditional methods, this work introduced polygonal discretization techniques that simplified the topological structure of the polyhedral mesh and effectively integrated polyhedral and octree meshes, thereby reducing the number of element faces and enhancing mesh efficiency to accommodate intricate shapes. The developed formulation supported both steady-state and transient heat conduction analyses and was implemented in ABAQUS through a user-defined element (UEL). Through a series of numerical examples, the accuracy and convergence of the proposed method were validated. The results indicated that the PSBFEM consistently achieved higher accuracy than the FEM as the mesh was refined. The polyhedral elements offered a computationally efficient solution for complex simulations, significantly reducing computational costs.Additionally, by utilizing the octree mesh parent element acceleration technique, the computational efficiency of PSBFEM surpassed that of the FEM.

math.NA↗

arXiv2025

InPK: Infusing Prior Knowledge into Prompt for Vision-Language Models

Prompt tuning has become a popular strategy for adapting Vision-Language Models (VLMs) to zero/few-shot visual recognition tasks. Some prompting techniques introduce prior knowledge due to its richness, but when learnable tokens are randomly initialized and disconnected from prior knowledge, they tend to overfit on seen classes and struggle with domain shifts for unseen ones. To address this issue, we propose the InPK model, which infuses class-specific prior knowledge into the learnable tokens during initialization, thus enabling the model to explicitly focus on class-relevant information. Furthermore, to mitigate the weakening of class information by multi-layer encoders, we continuously reinforce the interaction between learnable tokens and prior knowledge across multiple feature levels. This progressive interaction allows the learnable tokens to better capture the fine-grained differences and universal visual concepts within prior knowledge, enabling the model to extract more discriminative and generalized text features. Even for unseen classes, the learned interaction allows the model to capture their common representations and infer their appropriate positions within the existing semantic structure. Moreover, we introduce a learnable text-to-vision projection layer to accommodate the text adjustments, ensuring better alignment of visual-text semantics. Extensive experiments on 11 recognition datasets show that InPK significantly outperforms state-of-the-art methods in multiple zero/few-shot image classification tasks.

cs.CV↗

arXiv2025

Coarsening dynamics of Ising-nematic order in a frustrated Heisenberg antiferromagnet

We study the phase ordering dynamics of the classical antiferromagnetic $J_1$-$J_2$ (nearest-neighbor and next-nearest-neighbor couplings) Heisenberg model on the square lattice in the strong frustration regime ($J_2/J_1 > 1/2$). While thermal fluctuations preclude any long-range magnetic order at finite temperatures, the system exhibits a long-range spin-driven nematic phase at low temperatures. The transition into the nematic phase is further shown to belong to the two-dimensional Ising universality class based on the critical exponents near the phase transition. Our large-scale stochastic Landau-Lifshitz-Gilbert simulations find a two-stage phase ordering when the system is quenched from a high-temperature paramagnetic state into the nematic phase. In the early stage, collinear alignments of spins lead to a locally saturated Ising-nematic order. Once domains of well-defined Ising order are developed, the late-stage relaxation is dominated by curvature-driven domain coarsening, as described by the Allen-Cahn equation. The characteristic size of Ising-nematic domains scales as the square root of time, similar to the kinetic Ising model described by the time-dependent Ginzburg-Landau theory. Our results confirm that the late-stage ordering kinetics of the spin-driven nematic, which is a vestigial order of the frustrated Heisenberg model, belongs to the dynamical universality class of a non-conserved Ising order. Interestingly, the system shows no violation of the superuniversality hypothesis under weak bond disorder. The dynamic scaling invariance is preserved in the presence of weak bond disorder. We also discuss possible applications of our results to materials for which vestigial Ising-nematic order is realized.

cond-mat.str-el↗

arXiv2025

Quantized Spike-driven Transformer

Spiking neural networks are emerging as a promising energy-efficient alternative to traditional artificial neural networks due to their spike-driven paradigm. However, recent research in the SNN domain has mainly focused on enhancing accuracy by designing large-scale Transformer structures, which typically rely on substantial computational resources, limiting their deployment on resource-constrained devices. To overcome this challenge, we propose a quantized spike-driven Transformer baseline (QSD-Transformer), which achieves reduced resource demands by utilizing a low bit-width parameter. Regrettably, the QSD-Transformer often suffers from severe performance degradation. In this paper, we first conduct empirical analysis and find that the bimodal distribution of quantized spike-driven self-attention (Q-SDSA) leads to spike information distortion (SID) during quantization, causing significant performance degradation. To mitigate this issue, we take inspiration from mutual information entropy and propose a bi-level optimization strategy to rectify the information distribution in Q-SDSA. Specifically, at the lower level, we introduce an information-enhanced LIF to rectify the information distribution in Q-SDSA. At the upper level, we propose a fine-grained distillation scheme for the QSD-Transformer to align the distribution in Q-SDSA with that in the counterpart ANN. By integrating the bi-level optimization strategy, the QSD-Transformer can attain enhanced energy efficiency without sacrificing its high-performance advantage. For instance, when compared to the prior SNN benchmark on ImageNet, the QSD-Transformer achieves 80.3% top-1 accuracy, accompanied by significant reductions of 6.0$\times$ and 8.1$\times$ in power consumption and model size, respectively. Code is available at https://github.com/bollossom/QSD-Transformer.

cs.CV↗

arXiv2025

Dynamic Topic Analysis in Academic Journals using Convex Non-negative Matrix Factorization Method

With the rapid advancement of large language models, academic topic identification and topic evolution analysis are crucial for enhancing AI's understanding capabilities. Dynamic topic analysis provides a powerful approach to capturing and understanding the temporal evolution of topics in large-scale datasets. This paper presents a two-stage dynamic topic analysis framework that incorporates convex optimization to improve topic consistency, sparsity, and interpretability. In Stage 1, a two-layer non-negative matrix factorization (NMF) model is employed to extract annual topics and identify key terms. In Stage 2, a convex optimization algorithm refines the dynamic topic structure using the convex NMF (cNMF) model, further enhancing topic integration and stability. Applying the proposed method to IEEE journal abstracts from 2004 to 2022 effectively identifies and quantifies emerging research topics, such as COVID-19 and digital twins. By optimizing sparsity differences in the clustering feature space between traditional and emerging research topics, the framework provides deeper insights into topic evolution and ranking analysis. Moreover, the NMF-cNMF model demonstrates superior stability in topic consistency. At sparsity levels of 0.4, 0.6, and 0.9, the proposed approach improves topic ranking stability by 24.51%, 56.60%, and 36.93%, respectively. The source code (to be open after publication) is available at https://github.com/meetyangyang/CDNMF.

cs.IR↗

arXiv2025

Selective Oxidation and Cr Segregation in High-Entropy Oxide Thin Films

High-entropy oxides (HEOs) offer exceptional compositional flexibility and structural stability, making them promising materials for energy and catalytic applications. Here, we investigate Sr doping effects on B-site cation oxidation states, local composition, and structure in epitaxial La1-xSrx(Cr0.2Mn0.2Fe0.2Co0.2Ni0.2)O3 thin films. X-ray spectroscopies reveal that Sr doping preferentially promotes Cr oxidation from Cr3+ to Cr6+, partially oxidizes Co and Ni, while leaving Mn4+ and Fe3+ unchanged. Atomic-resolution scanning transmission electron microscopy with energy-dispersive X-ray spectroscopy shows pronounced Cr segregation, with Cr exhibiting depletion at the film-substrate interface and enrichment at the film surface, along with the formation of a partially amorphous phase in heavily Sr-doped samples. This segregation is likely driven by oxidation-induced migration of smaller, high-valence Cr cations during the growth. These findings underscore the critical interplay between charge transfer, local strain, and compositional fluctuations, providing strategies to control surface composition and electronic structure in HEOs for more robust electrocatalyst design.

cond-mat.mtrl-sci↗

arXiv2025

Jointly Understand Your Command and Intention:Reciprocal Co-Evolution between Scene-Aware 3D Human Motion Synthesis and Analysis

As two intimate reciprocal tasks, scene-aware human motion synthesis and analysis require a joint understanding between multiple modalities, including 3D body motions, 3D scenes, and textual descriptions. In this paper, we integrate these two paired processes into a Co-Evolving Synthesis-Analysis (CESA) pipeline and mutually benefit their learning. Specifically, scene-aware text-to-human synthesis generates diverse indoor motion samples from the same textual description to enrich human-scene interaction intra-class diversity, thus significantly benefiting training a robust human motion analysis system. Reciprocally, human motion analysis would enforce semantic scrutiny on each synthesized motion sample to ensure its semantic consistency with the given textual description, thus improving realistic motion synthesis. Considering that real-world indoor human motions are goal-oriented and path-guided, we propose a cascaded generation strategy that factorizes text-driven scene-specific human motion generation into three stages: goal inferring, path planning, and pose synthesizing. Coupling CESA with this powerful cascaded motion synthesis model, we jointly improve realistic human motion synthesis and robust human motion analysis in 3D scenes.

cs.CV↗

arXiv2025

Distributions and Physical Properties of Molecular Clouds in the G24 Region of the Milky Way

We report the spatial distribution and physical characteristics of molecular clouds in the G24 region, which is located near the intersection of the Milky Way's Galactic bar with the Norma arm and the 3 kpc arm. Utilizing molecular line data from the Milky Way Imaging Scroll Painting (MWISP) project, including $^{12}$CO, $^{13}$CO, and C$^{18}$O, along with our own observations of HCO$^{+}$ line using the Purple Mountain Observatory (PMO) 13.7 m telescope, we have revealed the complex architecture of molecular clouds in the G24 region. Seven giant molecular clouds, each with a mass exceeding $10^4$ $M_\odot$ and a typical H$_2$ column density of $10^{21}$ cm$^{-2}$, have been identified through observations of CO and its isotopes. The conversion factor $X_{\text{CO}}$ for the G24 region is estimated to be 8.25 $\times$ 10$^{19}$ cm$^{-2}$ (K km s$^{-1}$)$^{-1}$, aligning with the typical values observed in other regions. Adopting the GaussClumps algorithm, we have identified a total of 257, 201, and 110 clumps in $^{12}$CO, $^{13}$CO and C$^{18}$O within G24 region, respectively. The derived physical properties (including effective radius, mass, and virial parameter) indicate that the majority of these clumps are gravitationally bound, with a subset possessing the potential to form massive stars. Examination of gas infall activities within these clumps further suggests ongoing massive star formation. The complex physical and kinematic environment, shaped by the G24 region's unique location within the Milky Way, has limited the clear detection of gas outflows.

astro-ph.GA↗

arXiv2025

KAA: Kolmogorov-Arnold Attention for Enhancing Attentive Graph Neural Networks

Graph neural networks (GNNs) with attention mechanisms, often referred to as attentive GNNs, have emerged as a prominent paradigm in advanced GNN models in recent years. However, our understanding of the critical process of scoring neighbor nodes remains limited, leading to the underperformance of many existing attentive GNNs. In this paper, we unify the scoring functions of current attentive GNNs and propose Kolmogorov-Arnold Attention (KAA), which integrates the Kolmogorov-Arnold Network (KAN) architecture into the scoring process. KAA enhances the performance of scoring functions across the board and can be applied to nearly all existing attentive GNNs. To compare the expressive power of KAA with other scoring functions, we introduce Maximum Ranking Distance (MRD) to quantitatively estimate their upper bounds in ranking errors for node importance. Our analysis reveals that, under limited parameters and constraints on width and depth, both linear transformation-based and MLP-based scoring functions exhibit finite expressive power. In contrast, our proposed KAA, even with a single-layer KAN parameterized by zero-order B-spline functions, demonstrates nearly infinite expressive power. Extensive experiments on both node-level and graph-level tasks using various backbone models show that KAA-enhanced scoring functions consistently outperform their original counterparts, achieving performance improvements of over 20% in some cases.

cs.LG↗

arXiv2025

Accelerated Patient-specific Non-Cartesian MRI Reconstruction using Implicit Neural Representations

The scanning time for a fully sampled MRI can be undesirably lengthy. Compressed sensing has been developed to minimize image artifacts in accelerated scans, but the required iterative reconstruction is computationally complex and difficult to generalize on new cases. Image-domain-based deep learning methods (e.g., convolutional neural networks) emerged as a faster alternative but face challenges in modeling continuous k-space, a problem amplified with non-Cartesian sampling commonly used in accelerated acquisition. In comparison, implicit neural representations can model continuous signals in the frequency domain and thus are compatible with arbitrary k-space sampling patterns. The current study develops a novel generative-adversarially trained implicit neural representations (k-GINR) for de novo undersampled non-Cartesian k-space reconstruction. k-GINR consists of two stages: 1) supervised training on an existing patient cohort; 2) self-supervised patient-specific optimization. In stage 1, the network is trained with the generative-adversarial network on diverse patients of the same anatomical region supervised by fully sampled acquisition. In stage 2, undersampled k-space data of individual patients is used to tailor the prior-embedded network for patient-specific optimization. The UCSF StarVIBE T1-weighted liver dataset was evaluated on the proposed framework. k-GINR is compared with an image-domain deep learning method, Deep Cascade CNN, and a compressed sensing method. k-GINR consistently outperformed the baselines with a larger performance advantage observed at very high accelerations (e.g., 20 times). k-GINR offers great value for direct non-Cartesian k-space reconstruction for new incoming patients across a wide range of accelerations liver anatomy.

eess.IV↗

arXiv2025

Rebalanced Multimodal Learning with Data-aware Unimodal Sampling

To address the modality learning degeneration caused by modality imbalance, existing multimodal learning~(MML) approaches primarily attempt to balance the optimization process of each modality from the perspective of model learning. However, almost all existing methods ignore the modality imbalance caused by unimodal data sampling, i.e., equal unimodal data sampling often results in discrepancies in informational content, leading to modality imbalance. Therefore, in this paper, we propose a novel MML approach called \underline{D}ata-aware \underline{U}nimodal \underline{S}ampling~(\method), which aims to dynamically alleviate the modality imbalance caused by sampling. Specifically, we first propose a novel cumulative modality discrepancy to monitor the multimodal learning process. Based on the learning status, we propose a heuristic and a reinforcement learning~(RL)-based data-aware unimodal sampling approaches to adaptively determine the quantity of sampled data at each iteration, thus alleviating the modality imbalance from the perspective of sampling. Meanwhile, our method can be seamlessly incorporated into almost all existing multimodal learning approaches as a plugin. Experiments demonstrate that \method~can achieve the best performance by comparing with diverse state-of-the-art~(SOTA) baselines.

cs.LG↗

arXiv2025

EigenActor: Variant Body-Object Interaction Generation Evolved from Invariant Action Basis Reasoning

This paper explores a cross-modality synthesis task that infers 3D human-object interactions (HOIs) from a given text-based instruction. Existing text-to-HOI synthesis methods mainly deploy a direct mapping from texts to object-specific 3D body motions, which may encounter a performance bottleneck since the huge cross-modality gap. In this paper, we observe that those HOI samples with the same interaction intention toward different targets, e.g., "lift a chair" and "lift a cup", always encapsulate similar action-specific body motion patterns while characterizing different object-specific interaction styles. Thus, learning effective action-specific motion priors and object-specific interaction priors is crucial for a text-to-HOI model and dominates its performances on text-HOI semantic consistency and body-object interaction realism. In light of this, we propose a novel body pose generation strategy for the text-to-HOI task: infer object-agnostic canonical body action first and then enrich object-specific interaction styles. Specifically, the first canonical body action inference stage focuses on learning intra-class shareable body motion priors and mapping given text-based semantics to action-specific canonical 3D body motions. Then, in the object-specific interaction inference stage, we focus on object affordance learning and enrich object-specific interaction styles on an inferred action-specific body motion basis. Extensive experiments verify that our proposed text-to-HOI synthesis system significantly outperforms other SOTA methods on three large-scale datasets with better semantic consistency and interaction realism performances.

cs.CV↗