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Yu Xie

Publications and source records attributed to Yu Xie.

At least 73 records · Page 4Linked to original sources
arXiv2024

MC-CoT: A Modular Collaborative CoT Framework for Zero-shot Medical-VQA with LLM and MLLM Integration

In recent advancements, multimodal large language models (MLLMs) have been fine-tuned on specific medical image datasets to address medical visual question answering (Med-VQA) tasks. However, this common approach of task-specific fine-tuning is costly and necessitates separate models for each downstream task, limiting the exploration of zero-shot capabilities. In this paper, we introduce MC-CoT, a modular cross-modal collaboration Chain-of-Thought (CoT) framework designed to enhance the zero-shot performance of MLLMs in Med-VQA by leveraging large language models (LLMs). MC-CoT improves reasoning and information extraction by integrating medical knowledge and task-specific guidance, where LLM provides various complex medical reasoning chains and MLLM provides various observations of medical images based on instructions of the LLM. Our experiments on datasets such as SLAKE, VQA-RAD, and PATH-VQA show that MC-CoT surpasses standalone MLLMs and various multimodality CoT frameworks in recall rate and accuracy. These findings highlight the importance of incorporating background information and detailed guidance in addressing complex zero-shot Med-VQA tasks.

cs.CV↗
arXiv2024

TALDS-Net: Task-Aware Adaptive Local Descriptors Selection for Few-shot Image Classification

Few-shot image classification aims to classify images from unseen novel classes with few samples. Recent works demonstrate that deep local descriptors exhibit enhanced representational capabilities compared to image-level features. However, most existing methods solely rely on either employing all local descriptors or directly utilizing partial descriptors, potentially resulting in the loss of crucial information. Moreover, these methods primarily emphasize the selection of query descriptors while overlooking support descriptors. In this paper, we propose a novel Task-Aware Adaptive Local Descriptors Selection Network (TALDS-Net), which exhibits the capacity for adaptive selection of task-aware support descriptors and query descriptors. Specifically, we compare the similarity of each local support descriptor with other local support descriptors to obtain the optimal support descriptor subset and then compare the query descriptors with the optimal support subset to obtain discriminative query descriptors. Extensive experiments demonstrate that our TALDS-Net outperforms state-of-the-art methods on both general and fine-grained datasets.

cs.CV↗
arXiv2024

VulDetectBench: Evaluating the Deep Capability of Vulnerability Detection with Large Language Models

Large Language Models (LLMs) have training corpora containing large amounts of program code, greatly improving the model's code comprehension and generation capabilities. However, sound comprehensive research on detecting program vulnerabilities, a more specific task related to code, and evaluating the performance of LLMs in this more specialized scenario is still lacking. To address common challenges in vulnerability analysis, our study introduces a new benchmark, VulDetectBench, specifically designed to assess the vulnerability detection capabilities of LLMs. The benchmark comprehensively evaluates LLM's ability to identify, classify, and locate vulnerabilities through five tasks of increasing difficulty. We evaluate the performance of 17 models (both open- and closed-source) and find that while existing models can achieve over 80% accuracy on tasks related to vulnerability identification and classification, they still fall short on specific, more detailed vulnerability analysis tasks, with less than 30% accuracy, making it difficult to provide valuable auxiliary information for professional vulnerability mining. Our benchmark effectively evaluates the capabilities of various LLMs at different levels in the specific task of vulnerability detection, providing a foundation for future research and improvements in this critical area of code security. VulDetectBench is publicly available at https://github.com/Sweetaroo/VulDetectBench.

cs.CR↗
arXiv2024

A Simple Task-aware Contrastive Local Descriptor Selection Strategy for Few-shot Learning between inter class and intra class

Few-shot image classification aims to classify novel classes with few labeled samples. Recent research indicates that deep local descriptors have better representational capabilities. These studies recognize the impact of background noise on classification performance. They typically filter query descriptors using all local descriptors in the support classes or engage in bidirectional selection between local descriptors in support and query sets. However, they ignore the fact that background features may be useful for the classification performance of specific tasks. This paper proposes a novel task-aware contrastive local descriptor selection network (TCDSNet). First, we calculate the contrastive discriminative score for each local descriptor in the support class, and select discriminative local descriptors to form a support descriptor subset. Finally, we leverage support descriptor subsets to adaptively select discriminative query descriptors for specific tasks. Extensive experiments demonstrate that our method outperforms state-of-the-art methods on both general and fine-grained datasets.

cs.CV↗
arXiv2024

Thermodynamically Informed Multimodal Learning of High-Dimensional Free Energy Models in Molecular Coarse Graining

We present a differentiable formalism for learning free energies that is capable of capturing arbitrarily complex model dependencies on coarse-grained coordinates and finite-temperature response to variation of general system parameters. This is done by endowing models with explicit dependence on temperature and parameters and by exploiting exact differential thermodynamic relationships between the free energy, ensemble averages, and response properties. Formally, we derive an approach for learning high-dimensional cumulant generating functions using statistical estimates of their derivatives, which are observable cumulants of the underlying random variable. The proposed formalism opens ways to resolve several outstanding challenges in bottom-up molecular coarse graining dealing with multiple minima and state dependence. This is realized by using additional differential relationships in the loss function to significantly improve the learning of free energies, while exactly preserving the Boltzmann distribution governing the corresponding fine-grain all-atom system. As an example, we go beyond the standard force-matching procedure to demonstrate how leveraging the thermodynamic relationship between free energy and values of ensemble averaged all-atom potential energy improves the learning efficiency and accuracy of the free energy model. The result is significantly better sampling statistics of structural distribution functions. The theoretical framework presented here is demonstrated via implementations in both kernel-based and neural network machine learning regression methods and opens new ways to train accurate machine learning models for studying thermodynamic and response properties of complex molecular systems.

physics.comp-ph↗
arXiv2024

Nonlocal free-energy density functional for warm dense matter

Finite-temperature orbital-free density functional theory (FT-OFDFT) holds significant promise for simulating warm dense matter due to its favorable scaling with both system size and temperature. However, the lack of the numerically accurate and transferable noninteracting free energy functionals results in a limit on the application of FT-OFDFT for warm dense matter simulations. Here, a nonlocal free energy functional, named XWMF, was derived by line integrals for FT-OFDFT simulations. Particularly, a designed integral path, wherein the electronic density varies from uniform to inhomogeneous, was employed to accurately describe deviations in response behavior from the uniform electron gas. The XWMF has been benchmarked by a range of warm dense matter systems including the Si, Al, H, He, and H-He mixture. The simulated results demonstrate that FT-OFDFT within XWMF achieves remarkable performance for accuracy and numerical stability. It is worth noting that XWMF exhibits a low computational cost for large-scale ab~initio simulations, offering exciting opportunities for the realistic simulations of warm dense matter systems covering a broad range of temperatures and pressures.

physics.comp-ph↗
arXiv2023

Duplex Hecke Algebras of type B

As a sequel to [14], in this article we first introduce a so-called duplex Hecke algebras of type B which is a Q(q)-algebra associated with the Weyl group W (B) of type B, and symmetric groups S_l for l = 0, 1, . . . ,m, satisfying some Hecke relations. This notion originates from the degenerate duplex Hecke algebra arising from the course of study of a kind of Schur-Weyl duality of Levi-type, extending the duplex Hecke algebra of type A arising from the related q-Schur-Weyl duality of Levi-type. A duplex Hecke algebra of type B admits natural representations on certain tensor spaces. We then establish a Levi-type q-Schur-Weyl duality of type B, which reveals the double centralizer property between such duplex Hecke algebras and ıquantum groups studied by Bao-Wang in [1].

math.RT↗
arXiv2023

Prediction of fully metallic σ-bonded boron framework induced high superconductivity above 100 K in thermodynamically stable Sr2B5 at 40 GPa

Metal borides have been considered as potential high-temperature superconductors since the discovery of record-holding 39 K superconductivity in bulk MgB2. In this work, we identified a superconducting yet thermodynamically stable F43m Sr2B5 at 40 GPa with a unique covalent sp3-hybridized boron framework through extensive first-principles structure searches. Remarkably, solving the anisotropic Migdal-Eliashberg equations resulted in a high superconducting critical temperature (Tc) around 100 K, exceeding the boiling point (77 K) of liquid nitrogen. Our in-depth analysis revealed that the high-temperature superconductivity mainly originates from the strong coupling between the metalized σ-bonded electronic bands and E phonon modes of boron atoms. Moreover, anharmonic phonon simulations suggest that F43m Sr2B5 might be recovered to ambient pressure. Our current findings provide a prototype structure with a full σ-bonded boron framework for the design of high-Tc superconducting borides that may expand to a broader variety of lightweight compounds.

cond-mat.supr-con↗
arXiv2023

Complexity of Many-Body Interactions in Transition Metals via Machine-Learned Force Fields from the TM23 Data Set

This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases of d-block elements. In exhaustive detail, we contrast the performance of force, energy, and stress predictions across the transition metals for two leading MLFF models: a kernel-based atomic cluster expansion method implemented using sparse Gaussian processes (FLARE), and an equivariant message-passing neural network (NequIP). Early transition metals present higher relative errors and are more difficult to learn relative to late platinum- and coinage-group elements, and this trend persists across model architectures. Trends in complexity of interatomic interactions for different metals are revealed via comparison of the performance of representations with different many-body order and angular resolution. Using arguments based on perturbation theory on the occupied and unoccupied d states near the Fermi level, we determine that the large, sharp d density of states both above and below the Fermi level in early transition metals leads to a more complex, harder-to-learn potential energy surface for these metals. Increasing the fictitious electronic temperature (smearing) modifies the angular sensitivity of forces and makes the early transition metal forces easier to learn. This work illustrates challenges in capturing intricate properties of metallic bonding with current leading MLFFs and provides a reference data set for transition metals, aimed at benchmarking the accuracy and improving the development of emerging machine-learned approximations.

cond-mat.mtrl-sci↗
arXiv2023

Regridding Uncertainty for Statistical Downscaling of Solar Radiation

Initial steps in statistical downscaling involve being able to compare observed data from regional climate models (RCMs). This prediction requires (1) regridding RCM output from their native grids and at differing spatial resolutions to a common grid in order to be comparable to observed data and (2) bias correcting RCM data, via quantile mapping, for example, for future modeling and analysis. The uncertainty associated with (1) is not always considered for downstream operations in (2). This work examines this uncertainty, which is not often made available to the user of a regridded data product. This analysis is applied to RCM solar radiation data from the NA-CORDEX data archive and observed data from the National Solar Radiation Database housed at the National Renewable Energy Lab. A case study of the mentioned methods over California is presented.

stat.AP↗
arXiv2023

Stability, mechanisms and kinetics of emergence of Au surface reconstructions using Bayesian force fields

Metal surfaces have long been known to reconstruct, significantly influencing their structural and catalytic properties. Many key mechanistic aspects of these subtle transformations remain poorly understood due to limitations of previous simulation approaches. Using active learning of Bayesian machine-learned force fields trained from ab initio calculations, we enable large-scale molecular dynamics simulations to describe the thermodynamics and time evolution of the low-index mesoscopic surface reconstructions of Au (e.g., the Au(111)-`Herringbone,' Au(110)-(1$\times$2)-`Missing-Row,' and Au(100)-`Quasi-Hexagonal' reconstructions). This capability yields direct atomistic understanding of the dynamic emergence of these surface states from their initial facets, providing previously inaccessible information such as nucleation kinetics and a complete mechanistic interpretation of reconstruction under the effects of strain and local deviations from the original stoichiometry. We successfully reproduce previous experimental observations of reconstructions on pristine surfaces and provide quantitative predictions of the emergence of spinodal decomposition and localized reconstruction in response to strain at non-ideal stoichiometries. A unified mechanistic explanation is presented of the kinetic and thermodynamic factors driving surface reconstruction. Furthermore, we study surface reconstructions on Au nanoparticles, where characteristic (111) and (100) reconstructions spontaneously appear on a variety of high-symmetry particle morphologies.

cond-mat.mtrl-sci↗
arXiv2023

Unraveling the Catalytic Effect of Hydrogen Adsorption on Pt Nanoparticle Shape-Change

The activity of metal catalysts depends sensitively on dynamic structural changes that occur during operating conditions. The mechanistic understanding underlying such transformations in small Pt nanoparticles (NPs) of $\sim1-5$ nm in diameter, commonly used in hydrogenation reactions, is currently far from complete. In this study, we investigate the structural evolution of Pt NPs in the presence of hydrogen using reactive molecular dynamics (MD) simulations and X-ray spectroscopy measurements. To gain atomistic insights into adsorbate-induced structural transformation phenomena, we employ a combination of MD based on first-principles machine-learned force fields with extended X-ray absorption fine structure (EXAFS) measurements. Simulations and experiments provide complementary information, mutual validation, and interpretation. We obtain atomic-level mechanistic insights into `order-disorder' structural transformations exhibited by highly dispersed heterogeneous Pt catalysts upon exposure to hydrogen. We report the emergence of previously unknown candidate structures in the small Pt NP limit, where exposure to hydrogen leads to the appearance of a `quasi-icosahedral' intermediate symmetry, followed by the formation of `rosettes' on the NP surface. Hydrogen adsorption is found to catalyze these shape transitions by lowering their temperatures and increasing the apparent rates, revealing the dual catalytic and dynamic nature of interaction between nanoparticle and adsorbate. Our study also offers a new pathway for deciphering the reversible evolution of catalyst structure resulting from the chemisorption of reactive species, enabling the determination of active sites and improved interpretation of experimental results with atomic resolution.

cond-mat.mtrl-sci↗
arXiv2023

StyleAdv: Meta Style Adversarial Training for Cross-Domain Few-Shot Learning

Cross-Domain Few-Shot Learning (CD-FSL) is a recently emerging task that tackles few-shot learning across different domains. It aims at transferring prior knowledge learned on the source dataset to novel target datasets. The CD-FSL task is especially challenged by the huge domain gap between different datasets. Critically, such a domain gap actually comes from the changes of visual styles, and wave-SAN empirically shows that spanning the style distribution of the source data helps alleviate this issue. However, wave-SAN simply swaps styles of two images. Such a vanilla operation makes the generated styles ``real'' and ``easy'', which still fall into the original set of the source styles. Thus, inspired by vanilla adversarial learning, a novel model-agnostic meta Style Adversarial training (StyleAdv) method together with a novel style adversarial attack method is proposed for CD-FSL. Particularly, our style attack method synthesizes both ``virtual'' and ``hard'' adversarial styles for model training. This is achieved by perturbing the original style with the signed style gradients. By continually attacking styles and forcing the model to recognize these challenging adversarial styles, our model is gradually robust to the visual styles, thus boosting the generalization ability for novel target datasets. Besides the typical CNN-based backbone, we also employ our StyleAdv method on large-scale pretrained vision transformer. Extensive experiments conducted on eight various target datasets show the effectiveness of our method. Whether built upon ResNet or ViT, we achieve the new state of the art for CD-FSL. Code is available at https://github.com/lovelyqian/StyleAdv-CDFSL.

cs.CV↗
arXiv2023

Uncertainty-aware molecular dynamics from Bayesian active learning for Phase Transformations and Thermal Transport in SiC

Machine learning interatomic force fields are promising for combining high computational efficiency and accuracy in modeling quantum interactions and simulating atomistic dynamics. Active learning methods have been recently developed to train force fields efficiently and automatically. Among them, Bayesian active learning utilizes principled uncertainty quantification to make data acquisition decisions. In this work, we present a general Bayesian active learning workflow, where the force field is constructed from a sparse Gaussian process regression model based on atomic cluster expansion descriptors. To circumvent the high computational cost of the sparse Gaussian process uncertainty calculation, we formulate a high-performance approximate mapping of the uncertainty and demonstrate a speedup of several orders of magnitude. We demonstrate the autonomous active learning workflow by training a Bayesian force field model for silicon carbide (SiC) polymorphs in only a few days of computer time and show that pressure-induced phase transformations are accurately captured. The resulting model exhibits close agreement with both \textit{ab initio} calculations and experimental measurements, and outperforms existing empirical models on vibrational and thermal properties. The active learning workflow readily generalizes to a wide range of material systems and accelerates their computational understanding.

physics.comp-ph↗
arXiv2022

ME-D2N: Multi-Expert Domain Decompositional Network for Cross-Domain Few-Shot Learning

Recently, Cross-Domain Few-Shot Learning (CD-FSL) which aims at addressing the Few-Shot Learning (FSL) problem across different domains has attracted rising attention. The core challenge of CD-FSL lies in the domain gap between the source and novel target datasets. Though many attempts have been made for CD-FSL without any target data during model training, the huge domain gap makes it still hard for existing CD-FSL methods to achieve very satisfactory results. Alternatively, learning CD-FSL models with few labeled target domain data which is more realistic and promising is advocated in previous work~\cite{fu2021meta}. Thus, in this paper, we stick to this setting and technically contribute a novel Multi-Expert Domain Decompositional Network (ME-D2N). Concretely, to solve the data imbalance problem between the source data with sufficient examples and the auxiliary target data with limited examples, we build our model under the umbrella of multi-expert learning. Two teacher models which can be considered to be experts in their corresponding domain are first trained on the source and the auxiliary target sets, respectively. Then, the knowledge distillation technique is introduced to transfer the knowledge from two teachers to a unified student model. Taking a step further, to help our student model learn knowledge from different domain teachers simultaneously, we further present a novel domain decomposition module that learns to decompose the student model into two domain-related sub parts. This is achieved by a novel domain-specific gate that learns to assign each filter to only one specific domain in a learnable way. Extensive experiments demonstrate the effectiveness of our method. Codes and models are available at https://github.com/lovelyqian/ME-D2N_for_CDFSL.

cs.CV↗
arXiv2022

Caught in the Crossfire: Fears of Chinese-American Scientists

The US leadership in science and technology has greatly benefitted from immigrants from other countries, most notably from China in the recent decades. However, feeling the pressure of potential federal investigation since the 2018 launch of the China Initiative under the Trump administration, Chinese-origin scientists in the US now face higher incentives to leave the US and lower incentives to apply for federal grants. Analyzing data pertaining to institutional affiliations of more than 2.3 million scientific papers, we find a steady increase in the return migration of Chinese-origin scientists from the US back to China. We also conducted a survey of Chinese-origin scientists employed by US universities in tenure or tenure-track positions (n=1300), with results revealing general feelings of fear and anxiety that lead them to consider leaving the US and/or stop applying for federal grants.

physics.soc-ph↗
arXiv2022

Calibrating the momentum width of a trapped Bose-Einstein condensate by one-dimensional optical lattice pulse sequences

We experimentally measured the ultra-narrow momentum width of an optical trapped Bose-Einstein condensate (BEC) in situ based on matter-wave interference, which validates our previous theoretical work [arXiv: 2205.02416]. By sweeping the interval of double stand-wave pulses, the BEC wave packet was splitted into different diffraction orders and then we counted the oscillation curve of the population of zero-momentum state to calibrate the momentum width. Compared with our simplified theory, we observed an accelerated evolution of interference fringes in time-domain. We evaluated this interference process minutely by numerically calculating the Gross-Pitaevskii equation and using Wigner function to intuitively demonstrate the influence of the external potential and nonlinear term. We confirmed that the reduction of interference fringe evolution period actually originates from the synergistic cooperation of the mean-field interaction of the BEC and spatial density modulation caused by the interference between different momentum states. Our approach could be generalized to other ultra-cold atomic gases with different momentum distributions, and in principle a single shot can obtain the result. This quantum thermometry is particularly suitable for momentum width calibration in practical deep cooling experiments, while for atomic samples at pK level the mean-field interaction can be safely ignored.

cond-mat.quant-gas↗
arXiv2022

Physics-Informed Statistical Modeling for Wildfire Aerosols Process Using Multi-Source Geostationary Satellite Remote-Sensing Data Streams

Increasingly frequent wildfires significantly affect solar energy production as the atmospheric aerosols generated by wildfires diminish the incoming solar radiation to the earth. Atmospheric aerosols are measured by Aerosol Optical Depth (AOD), and AOD data streams can be retrieved and monitored by geostationary satellites. However, multi-source remote-sensing data streams often present heterogeneous characteristics, including different data missing rates, measurement errors, systematic biases, and so on. To accurately estimate and predict the underlying AOD propagation process, there exist practical needs and theoretical interests to propose a physics-informed statistical approach for modeling wildfire AOD propagation by simultaneously utilizing, or fusing, multi-source heterogeneous satellite remote-sensing data streams. Leveraging a spectral approach, the proposed approach integrates multi-source satellite data streams with a fundamental advection-diffusion equation that governs the AOD propagation process. A bias correction process is included in the statistical model to account for the bias of the physics model and the truncation error of the Fourier series. The proposed approach is applied to California wildfires AOD data streams obtained from the National Oceanic and Atmospheric Administration. Comprehensive numerical examples are provided to demonstrate the predictive capabilities and model interpretability of the proposed approach. Computer code has been made available on GitHub.

stat.AP↗