arXiv subjects

Xiang Li

Publications and source records attributed to Xiang Li.

At least 685 records · Page 38Linked to original sources

arXiv2024

Probing quantum critical phase from neural network wavefunction

One-dimensional (1D) systems and models provide a versatile platform for emergent phenomena induced by strong electron correlation. In this work, we extend the newly developed real space neural network quantum Monte Carlo methods to study the quantum phase transition of electronic and magnetic properties. Hydrogen chains of different interatomic distances are explored systematically with both open and periodic boundary conditions, and fully correlated ground state many-body wavefunction is achieved via unsupervised training of neural networks. We demonstrate for the first time that neural networks are capable of capturing the quantum critical behavior of Tomonaga- Luttinger liquid (TLL), which is known to dominate 1D quantum systems. Moreover, we reveal the breakdown of TLL phase and the emergence of a Fermi liquid behavior, evidenced by abrupt changes in the spin structure and the momentum distribution. Such behavior is absent in commonly studied 1D lattice models and is likely due to the involvement of high-energy orbitals of hydrogen atoms. Our work highlights the powerfulness of neural networks for representing complex quantum phases.

cond-mat.str-el↗

arXiv2024

Perturbation Ontology based Graph Attention Networks

In recent years, graph representation learning has undergone a paradigm shift, driven by the emergence and proliferation of graph neural networks (GNNs) and their heterogeneous counterparts. Heterogeneous GNNs have shown remarkable success in extracting low-dimensional embeddings from complex graphs that encompass diverse entity types and relationships. While meta-path-based techniques have long been recognized for their ability to capture semantic affinities among nodes, their dependence on manual specification poses a significant limitation. In contrast, matrix-focused methods accelerate processing by utilizing structural cues but often overlook contextual richness. In this paper, we challenge the current paradigm by introducing ontology as a fundamental semantic primitive within complex graphs. Our goal is to integrate the strengths of both matrix-centric and meta-path-based approaches into a unified framework. We propose perturbation Ontology-based Graph Attention Networks (POGAT), a novel methodology that combines ontology subgraphs with an advanced self-supervised learning paradigm to achieve a deep contextual understanding. The core innovation of POGAT lies in our enhanced homogeneous perturbing scheme designed to generate rigorous negative samples, encouraging the model to explore minimal contextual features more thoroughly. Through extensive empirical evaluations, we demonstrate that POGAT significantly outperforms state-of-the-art baselines, achieving a groundbreaking improvement of up to 10.78\% in F1-score for the critical task of link prediction and 12.01\% in Micro-F1 for the critical task of node classification.

cs.LG↗

arXiv2024

Symmetry Strikes Back: From Single-Image Symmetry Detection to 3D Generation

Symmetry is a ubiquitous and fundamental property in the visual world, serving as a critical cue for perception and structure interpretation. This paper investigates the detection of 3D reflection symmetry from a single RGB image, and reveals its significant benefit on single-image 3D generation. We introduce Reflect3D, a scalable, zero-shot symmetry detector capable of robust generalization to diverse and real-world scenarios. Inspired by the success of foundation models, our method scales up symmetry detection with a transformer-based architecture. We also leverage generative priors from multi-view diffusion models to address the inherent ambiguity in single-view symmetry detection. Extensive evaluations on various data sources demonstrate that Reflect3D establishes a new state-of-the-art in single-image symmetry detection. Furthermore, we show the practical benefit of incorporating detected symmetry into single-image 3D generation pipelines through a symmetry-aware optimization process. The integration of symmetry significantly enhances the structural accuracy, cohesiveness, and visual fidelity of the reconstructed 3D geometry and textures, advancing the capabilities of 3D content creation.

cs.CV↗

arXiv2024

Vortex shedding and heat transfer from a heated circular cylinder in Bingham plastic fluids

The present study numerically investigates the vortex shedding and heat transfer characteristics of a heated circular cylinder immersed in Bingham plastic fluids.The effects of three parameters, i.e., (i) plastic Reynolds number ($10 \leq Re \leq 180$), (ii) Prandtl number ($1\leq Pr \leq 100$), and (iii) the Bingham number ($0 \leq Bn \leq 10,000$), are evaluated. The Navier-Stokes and energy equations for flow and heat transfer are adopted, along with the incorporation of the Papanastasiou regularization to address the discontinuous-viscosity characteristics of Bingham plastic fluids. To illustrate the impact of fluid yield stress on the flow structure, the study provides comprehensive insights into flow transition, streamlines, shear rate and velocity distributions, the morphology of yielded/unyielded regions, and the drag coefficient ($C_d$). Additionally, the temperature distribution, the local Nusselt number ($\overline{Nu_{local}}$) along the cylinder, and the average Nusselt number on the cylinder ($\overline{Nu}$) are analyzed. The results indicate that the flow transition of Bingham fluids over a circular cylinder is dependent on external disturbances, exhibiting subcritical bifurcation behavior. This leads to abrupt jumps in the $\overline{Cd}$ - $Bn$ curve and the $\overline{Nu}$ - $Bn$ curve near the critical Bingham number $Bn_c$. Furthermore, the heat transfer performance is contingent upon the different distribution of shear strain rate in the boundary layer across various $Bn$ ranges. It is observed that $\overline{Nu}$ and $Bn$ fits well with the Carreau-Yasuda-like non-Newtonian viscosity model. This investigation enhances the understanding of the vortex shedding and heat transfer behaviors in Bingham plastic fluids.

physics.flu-dyn↗

arXiv2024

Universal Density Shift Coefficients for the Thermal Conductivity and Shear Viscosity of a Unitary Fermi Gas

We measure universal temperature-independent density shifts for the thermal conductivity $κ_T$ and shear viscosity $η$, relative to the high temperature limits, for a normal phase unitary Fermi gas confined in a box potential. We show that a time-dependent kinetic theory model enables extraction of the hydrodynamic transport times $τ_η$ and $τ_κ$ from the time-dependent free-decay of a spatially periodic density perturbation, yielding the static transport properties and density shifts, corrected for finite relaxation times.

cond-mat.quant-gas↗

arXiv2024

Artificial General Intelligence for Medical Imaging Analysis

Large-scale Artificial General Intelligence (AGI) models, including Large Language Models (LLMs) such as ChatGPT/GPT-4, have achieved unprecedented success in a variety of general domain tasks. Yet, when applied directly to specialized domains like medical imaging, which require in-depth expertise, these models face notable challenges arising from the medical field's inherent complexities and unique characteristics. In this review, we delve into the potential applications of AGI models in medical imaging and healthcare, with a primary focus on LLMs, Large Vision Models, and Large Multimodal Models. We provide a thorough overview of the key features and enabling techniques of LLMs and AGI, and further examine the roadmaps guiding the evolution and implementation of AGI models in the medical sector, summarizing their present applications, potentialities, and associated challenges. In addition, we highlight potential future research directions, offering a holistic view on upcoming ventures. This comprehensive review aims to offer insights into the future implications of AGI in medical imaging, healthcare, and beyond.

cs.AI↗

arXiv2024

Scalable Deep Metric Learning on Attributed Graphs

We consider the problem of constructing embeddings of large attributed graphs and supporting multiple downstream learning tasks. We develop a graph embedding method, which is based on extending deep metric and unbiased contrastive learning techniques to 1) work with attributed graphs, 2) enabling a mini-batch based approach, and 3) achieving scalability. Based on a multi-class tuplet loss function, we present two algorithms -- DMT for semi-supervised learning and DMAT-i for the unsupervised case. Analyzing our methods, we provide a generalization bound for the downstream node classification task and for the first time relate tuplet loss to contrastive learning. Through extensive experiments, we show high scalability of representation construction, and in applying the method for three downstream tasks (node clustering, node classification, and link prediction) better consistency over any single existing method.

cs.LG↗

arXiv2024

Variational Graph Autoencoder for Heterogeneous Information Networks with Missing and Inaccurate Attributes

Heterogeneous Information Networks (HINs), which consist of various types of nodes and edges, have recently demonstrated excellent performance in graph mining. However, most existing heterogeneous graph neural networks (HGNNs) ignore the problems of missing attributes, inaccurate attributes and scarce labels for nodes, which limits their expressiveness. In this paper, we propose a generative self-supervised model GraMI to address these issues simultaneously. Specifically, GraMI first initializes all the nodes in the graph with a low-dimensional representation matrix. After that, based on the variational graph autoencoder framework, GraMI learns both node-level and attribute-level embeddings in the encoder, which can provide fine-grained semantic information to construct node attributes. In the decoder, GraMI reconstructs both links and attributes. Instead of directly reconstructing raw features for attributed nodes, GraMI generates the initial low-dimensional representation matrix for all the nodes, based on which raw features of attributed nodes are further reconstructed to leverage accurate attributes. In this way, GraMI can not only complete informative features for non-attributed nodes, but rectify inaccurate ones for attributed nodes. Finally, we conduct extensive experiments to show the superiority of GraMI in tackling HINs with missing and inaccurate attributes.

cs.LG↗

arXiv2024

ManiSkill-ViTac 2025: Challenge on Manipulation Skill Learning With Vision and Tactile Sensing

This article introduces the ManiSkill-ViTac Challenge 2025, which focuses on learning contact-rich manipulation skills using both tactile and visual sensing. Expanding upon the 2024 challenge, ManiSkill-ViTac 2025 includes 3 independent tracks: tactile manipulation, tactile-vision fusion manipulation, and tactile sensor structure design. The challenge aims to push the boundaries of robotic manipulation skills, emphasizing the integration of tactile and visual data to enhance performance in complex, real-world tasks. Participants will be evaluated using standardized metrics across both simulated and real-world environments, spurring innovations in sensor design and significantly advancing the field of vision-tactile fusion in robotics.

cs.RO↗

arXiv2024

RPCAcc: A High-Performance and Reconfigurable PCIe-attached RPC Accelerator

The emerging microservice/serverless-based cloud programming paradigm and the rising networking speeds leave the RPC stack as the predominant data center tax. Domain-specific hardware acceleration holds the potential to disentangle the overhead and save host CPU cycles. However, state-of-the-art RPC accelerators integrate RPC logic into the CPU or use specialized low-latency interconnects, hardly adopted in commodity servers. To this end, we design and implement RPCAcc, a software-hardware co-designed RPC on-NIC accelerator that enables reconfigurable RPC kernel offloading. RPCAcc connects to the server through the most widely used PCIe interconnect. To grapple with the ramifications of PCIe-induced challenges, RPCAcc introduces three techniques:(a) a target-aware deserializer that effectively batches cross-PCIe writes on the accelerator's on-chip memory using compacted hardware data structures; (b) a memory-affinity CPU-accelerator collaborative serializer, which trades additional host memory copies for slow cross-PCIe transfers; (c) an automatic field update technique that transparently codifies the schema based on dynamic reconfigure RPC kernels to minimize superfluous PCIe traversals. We prototype RPCAcc using the Xilinx U280 FPGA card. On HyperProtoBench, RPCAcc achieves 3.2X lower serialization time than a comparable RPC accelerator baseline and demonstrates up to 2.6X throughput improvement in the end-to-end cloud workload.

cs.AR↗

arXiv2024

Federated Contrastive Learning of Graph-Level Representations

Graph-level representations (and clustering/classification based on these representations) are required in a variety of applications. Examples include identifying malicious network traffic, prediction of protein properties, and many others. Often, data has to stay in isolated local systems (i.e., cannot be centrally shared for analysis) due to a variety of considerations like privacy concerns, lack of trust between the parties, regulations, or simply because the data is too large to be shared sufficiently quickly. This points to the need for federated learning for graph-level representations, a topic that has not been explored much, especially in an unsupervised setting. Addressing this problem, this paper presents a new framework we refer to as Federated Contrastive Learning of Graph-level Representations (FCLG). As the name suggests, our approach builds on contrastive learning. However, what is unique is that we apply contrastive learning at two levels. The first application is for local unsupervised learning of graph representations. The second level is to address the challenge associated with data distribution variation (i.e. the ``Non-IID issue") when combining local models. Through extensive experiments on the downstream task of graph-level clustering, we demonstrate FCLG outperforms baselines (which apply existing federated methods on existing graph-level clustering methods) with significant margins.

cs.LG↗

arXiv2024

HELENE: Hessian Layer-wise Clipping and Gradient Annealing for Accelerating Fine-tuning LLM with Zeroth-order Optimization

Fine-tuning large language models (LLMs) poses significant memory challenges, as the back-propagation process demands extensive resources, especially with growing model sizes. Recent work, MeZO, addresses this issue using a zeroth-order (ZO) optimization method, which reduces memory consumption by matching the usage to the inference phase. However, MeZO experiences slow convergence due to varying curvatures across model parameters. To overcome this limitation, we introduce HELENE, a novel scalable and memory-efficient optimizer that integrates annealed A-GNB gradients with a diagonal Hessian estimation and layer-wise clipping, serving as a second-order pre-conditioner. This combination allows for faster and more stable convergence. Our theoretical analysis demonstrates that HELENE improves convergence rates, particularly for models with heterogeneous layer dimensions, by reducing the dependency on the total parameter space dimension. Instead, the method scales with the largest layer dimension, making it highly suitable for modern LLM architectures. Experimental results on RoBERTa-large and OPT-1.3B across multiple tasks show that HELENE achieves up to a 20x speedup compared to MeZO, with average accuracy improvements of 1.5%. Furthermore, HELENE remains compatible with both full parameter tuning and parameter-efficient fine-tuning (PEFT), outperforming several state-of-the-art optimizers. The codes will be released after reviewing.

cs.LG↗

arXiv2024

Towards Next-Generation Medical Agent: How o1 is Reshaping Decision-Making in Medical Scenarios

Artificial Intelligence (AI) has become essential in modern healthcare, with large language models (LLMs) offering promising advances in clinical decision-making. Traditional model-based approaches, including those leveraging in-context demonstrations and those with specialized medical fine-tuning, have demonstrated strong performance in medical language processing but struggle with real-time adaptability, multi-step reasoning, and handling complex medical tasks. Agent-based AI systems address these limitations by incorporating reasoning traces, tool selection based on context, knowledge retrieval, and both short- and long-term memory. These additional features enable the medical AI agent to handle complex medical scenarios where decision-making should be built on real-time interaction with the environment. Therefore, unlike conventional model-based approaches that treat medical queries as isolated questions, medical AI agents approach them as complex tasks and behave more like human doctors. In this paper, we study the choice of the backbone LLM for medical AI agents, which is the foundation for the agent's overall reasoning and action generation. In particular, we consider the emergent o1 model and examine its impact on agents' reasoning, tool-use adaptability, and real-time information retrieval across diverse clinical scenarios, including high-stakes settings such as intensive care units (ICUs). Our findings demonstrate o1's ability to enhance diagnostic accuracy and consistency, paving the way for smarter, more responsive AI tools that support better patient outcomes and decision-making efficacy in clinical practice.

cs.CL↗

arXiv2024

Medication Recommendation via Dual Molecular Modalities and Multi-Step Enhancement

Existing works based on molecular knowledge neglect the 3D geometric structure of molecules and fail to learn the high-dimensional information of medications, leading to structural confusion. Additionally, it does not extract key substructures from a single patient visit, resulting in the failure to identify medication molecules suitable for the current patient visit. To address the above limitations, we propose a bimodal molecular recommendation framework named BiMoRec, which introduces 3D molecular structures to obtain atomic 3D coordinates and edge indices, overcoming the inherent lack of high-dimensional molecular information in 2D molecular structures. To retain the fast training and prediction efficiency of the recommendation system, we use bimodal graph contrastive pretraining to maximize the mutual information between the two molecular modalities, achieving the fusion of 2D and 3D molecular graphs. Additionally, we designed a molecular multi-step enhancement mechanism to re-calibrate the molecular weights. Specifically, we employ a pre-training method that captures both 2D and 3D molecular structure representations, along with substructure representations, and leverages contrastive learning to extract mutual information. We then use the pre-trained encoder to generate molecular representations, enhancing them through a three-step process: intra-visit, molecular per-visit, and latest-visit. Finally, we apply temporal information aggregation to generate the final medication combinations. Our implementation on the MIMIC-III and MIMIC-IV datasets demonstrates that our method achieves state-of-the-art performance.

cs.LG↗

arXiv2024

Is Graph Convolution Always Beneficial For Every Feature?

Graph Neural Networks (GNNs) have demonstrated strong capabilities in processing structured data. While traditional GNNs typically treat each feature dimension equally during graph convolution, we raise an important question: Is the graph convolution operation equally beneficial for each feature? If not, the convolution operation on certain feature dimensions can possibly lead to harmful effects, even worse than the convolution-free models. In prior studies, to assess the impacts of graph convolution on features, people proposed metrics based on feature homophily to measure feature consistency with the graph topology. However, these metrics have shown unsatisfactory alignment with GNN performance and have not been effectively employed to guide feature selection in GNNs. To address these limitations, we introduce a novel metric, Topological Feature Informativeness (TFI), to distinguish between GNN-favored and GNN-disfavored features, where its effectiveness is validated through both theoretical analysis and empirical observations. Based on TFI, we propose a simple yet effective Graph Feature Selection (GFS) method, which processes GNN-favored and GNN-disfavored features separately, using GNNs and non-GNN models. Compared to original GNNs, GFS significantly improves the extraction of useful topological information from each feature with comparable computational costs. Extensive experiments show that after applying GFS to 8 baseline and state-of-the-art (SOTA) GNN architectures across 10 datasets, 83.75% of the GFS-augmented cases show significant performance boosts. Furthermore, our proposed TFI metric outperforms other feature selection methods. These results validate the effectiveness of both GFS and TFI. Additionally, we demonstrate that GFS's improvements are robust to hyperparameter tuning, highlighting its potential as a universal method for enhancing various GNN architectures.

cs.LG↗

arXiv2024

Rethinking Structure Learning For Graph Neural Networks

To improve the performance of Graph Neural Networks (GNNs), Graph Structure Learning (GSL) has been extensively applied to reconstruct or refine original graph structures, effectively addressing issues like heterophily, over-squashing, and noisy structures. While GSL is generally thought to improve GNN performance, it often leads to longer training times and more hyperparameter tuning. Besides, the distinctions among current GSL methods remain ambiguous from the perspective of GNN training, and there is a lack of theoretical analysis to quantify their effectiveness. Recent studies further suggest that, under fair comparisons with the same hyperparameter tuning, GSL does not consistently outperform baseline GNNs. This motivates us to ask a critical question: is GSL really useful for GNNs? To address this question, this paper makes two key contributions. First, we propose a new GSL framework, which includes three steps: GSL base (the representation used for GSL) construction, new structure construction, and view fusion, to better understand the effectiveness of GSL in GNNs. Second, after graph convolution, we analyze the differences in mutual information (MI) between node representations derived from the original topology and those from the newly constructed topology. Surprisingly, our empirical observations and theoretical analysis show that no matter which type of graph structure construction methods are used, after feeding the same GSL bases to the newly constructed graph, there is no MI gain compared to the original GSL bases. To fairly reassess the effectiveness of GSL, we conduct ablation experiments and find that it is the pretrained GSL bases that enhance GNN performance, and in most cases, GSL cannot improve GNN performance. This finding encourages us to rethink the essential components in GNNs, such as self-training and structural encoding, in GNN design rather than GSL.

cs.LG↗

arXiv2024

Dissipatons as generalized Brownian particles for open quantum systems: Dissipaton-embedded quantum master equation

Dissipaton theory had been proposed as an exact and nonperturbative approach to deal with open quantum system dynamics, where the influence of Gaussian environment is characterized by statistical quasi-particles named as dissipatons. In this work, we revisit the dissipaton equation of motion theory and establish an equivalent dissipatons-embedded quantum master equation (DQME), which gives rise to dissipatons as generalized Brownian particles. As explained in this work, the DQME supplies a direct approach to investigate the statistical characteristics of dissipatons and thus the physically supporting hybrid bath modes. Numerical demonstrations are carried out on the electron transfer model, exhibiting the transient statistical properties of the solvation coordinate.

quant-ph↗

arXiv2024

VRSBench: A Versatile Vision-Language Benchmark Dataset for Remote Sensing Image Understanding

We introduce a new benchmark designed to advance the development of general-purpose, large-scale vision-language models for remote sensing images. Although several vision-language datasets in remote sensing have been proposed to pursue this goal, existing datasets are typically tailored to single tasks, lack detailed object information, or suffer from inadequate quality control. Exploring these improvement opportunities, we present a Versatile vision-language Benchmark for Remote Sensing image understanding, termed VRSBench. This benchmark comprises 29,614 images, with 29,614 human-verified detailed captions, 52,472 object references, and 123,221 question-answer pairs. It facilitates the training and evaluation of vision-language models across a broad spectrum of remote sensing image understanding tasks. We further evaluated state-of-the-art models on this benchmark for three vision-language tasks: image captioning, visual grounding, and visual question answering. Our work aims to significantly contribute to the development of advanced vision-language models in the field of remote sensing. The data and code can be accessed at https://github.com/lx709/VRSBench.

cs.CV↗