arXiv subjects

Xiaosong Li

Publications and source records attributed to Xiaosong Li.

At least 55 records · Page 3Linked to original sources

arXiv2025

Relativistic Two-component Double Ionization Potential Equation-of-Motion Coupled Cluster with the Dirac--Coulomb--Breit Hamiltonian

We have implemented relativistic formulations of DIP-EOMCCSD and DIP-EOMCCSDT within the 1eX2C and DC-, DCG-, and DCB-X2C frameworks. Direct comparisons against full 4c-DIP-EOMCCSD calculations show excellent agreement with DC(G)-X2C-DIP-EOMCCSD, suggesting, at least for the systems studied herein, two-electron relativistic effects are well-described by the mean-field treatment in mmfX2C, and remaining relativistic two-electron and electron-positron correlation effects are negligible. A subsequent basis set study on vertical double IPs for noble gas and diatomic species has shown that DCB-X2C-DIP-EOMCCSD tends to overestimate double IP values in the limit of a complete one-electron basis, by more than 0.25 eV, on average. For atomic systems, we were able to demonstrate that a composite scheme whereby the dominant correlation effects are captured by large-basis DCB-X2C-DIP-EOMCCSD and remaining high-order correlation effects are approximately modeled via small-basis DCB-X2C-DIP-EOMCCSDT brings the double IP values into excellent agreement with experiment; for Xe atom, for example, absolute errors in double IP values from this approach are less than 0.02 eV. However, we found the ANO-RCC family of basis sets used in our composite approach to have poor convergence behavior in terms of DCB-X2C-DIP-EOMCC calculations, as the estimates computed using the non-relativistic DIP-EOMCC approach at the large basis set limit indicates a larger 0.1--0.2 eV error relative to experimental data.

physics.chem-ph↗

arXiv2025

Simulation of Vibronic Strong Coupling and Cavity-Modified Hydrogen Tunneling Dynamics

Polaritons have gained significant attention for the tantalizing possibility of modifying chemical properties and dynamics by coupling molecules to resonant cavity modes to create hybrid light-matter quantum states. Herein, we implement the semiclassical nuclear-electronic orbital time-dependent configuration interaction (NEO-TDCI) approach, which treats electrons and specified nuclei on the same quantum mechanical level, while treating the cavity mode classically. This ab initio dynamics approach can describe both the electronic strong coupling (ESC) and the vibrational strong coupling (VSC) regimes at the same level of theory without invoking the Born-Oppenheimer separation between the quantum nuclei and the electrons. This approach is used to simulate resonant and off-resonant vibronic strong coupling, where the cavity mode couples to one or many vibronic transitions associated with joint electronic-nuclear excitations within a vibronic progression. In this case, the cavity mode couples to nuclear motions even for cavity frequencies typically associated with ESC. This approach is also used to illustrate that coupling a molecule to a cavity mode can alter hydrogen tunneling dynamics. The semiclassical NEO-TDCI approach provides the foundation for investigating how polaritons may be able to influence chemical reactions involving tunneling and nonadiabatic effects.

physics.chem-ph↗

arXiv2025

TrimR: Verifier-based Training-Free Thinking Compression for Efficient Test-Time Scaling

Large Reasoning Models (LRMs) demonstrate exceptional capability in tackling complex mathematical, logical, and coding tasks by leveraging extended Chain-of-Thought (CoT) reasoning. Test-time scaling methods, such as prolonging CoT with explicit token-level exploration, can push LRMs' accuracy boundaries, but they incur significant decoding overhead. A key inefficiency source is LRMs often generate redundant thinking CoTs, which demonstrate clear structured overthinking and underthinking patterns. Inspired by human cognitive reasoning processes and numerical optimization theories, we propose TrimR, a verifier-based, training-free, efficient framework for dynamic CoT compression to trim reasoning and enhance test-time scaling, explicitly tailored for production-level deployment. Our method employs a lightweight, pretrained, instruction-tuned verifier to detect and truncate redundant intermediate thoughts of LRMs without any LRM or verifier fine-tuning. We present both the core algorithm and asynchronous online system engineered for high-throughput industrial applications. Empirical evaluations on Ascend NPUs and vLLM show that our framework delivers substantial gains in inference efficiency under large-batch workloads. In particular, on the four MATH500, AIME24, AIME25, and GPQA benchmarks, the reasoning runtime of Pangu Pro MoE, Pangu-R-38B, QwQ-32B, and DeepSeek-R1-Distill-Qwen-32B is improved by up to 70% with negligible impact on accuracy.

cs.LG↗

arXiv2025

Pangu Pro MoE: Mixture of Grouped Experts for Efficient Sparsity

The surgence of Mixture of Experts (MoE) in Large Language Models promises a small price of execution cost for a much larger model parameter count and learning capacity, because only a small fraction of parameters are activated for each input token. However, it is commonly observed that some experts are activated far more often than others, leading to system inefficiency when running the experts on different devices in parallel. Therefore, we introduce Mixture of Grouped Experts (MoGE), which groups the experts during selection and balances the expert workload better than MoE in nature. It constrains tokens to activate an equal number of experts within each predefined expert group. When a model execution is distributed on multiple devices, this architectural design ensures a balanced computational load across devices, significantly enhancing throughput, particularly for the inference phase. Further, we build Pangu Pro MoE on Ascend NPUs, a sparse model based on MoGE with 72 billion total parameters, 16 billion of which are activated for each token. The configuration of Pangu Pro MoE is optimized for Ascend 300I Duo and 800I A2 through extensive system simulation studies. Our experiments indicate that MoGE indeed leads to better expert load balancing and more efficient execution for both model training and inference on Ascend NPUs. The inference performance of Pangu Pro MoE achieves 1148 tokens/s per card and can be further improved to 1528 tokens/s per card by speculative acceleration, outperforming comparable 32B and 72B Dense models. Furthermore, we achieve an excellent cost-to-performance ratio for model inference on Ascend 300I Duo. Our studies show that Ascend NPUs are capable of training Pangu Pro MoE with massive parallelization to make it a leading model within the sub-100B total parameter class, outperforming prominent open-source models like GLM-Z1-32B and Qwen3-32B.

cs.CL↗

arXiv2025

Multi-Cue Adaptive Visual Token Pruning for Large Vision-Language Models

As the computational needs of Large Vision-Language Models (LVLMs) increase, visual token pruning has proven effective in improving inference speed and memory efficiency. Traditional pruning methods in LVLMs predominantly focus on attention scores to determine token relevance, overlooking critical aspects such as spatial position and token similarity. To this end, we introduce AdaptPrune, a novel plug-and-play training-free pruning method that builds on conventional attention-based pruning by integrating spatial distance and token similarity with an adaptive NMS approach. Our method is based on several observed phenomena in large models: the positional bias in the model's image attention and the redundancy of token information ignored by previous approaches. By integrating attention, spatial, and similarity information, our approach ensures a comprehensive evaluation of token importance and substantially refines the pruning decisions. Our method has been extensively tested across various LVLMs and benchmarks, confirming its robustness and adaptability. The results demonstrate that AdaptPrune consistently outperforms existing methods across various pruning ratios. Code is available at https://github.com/bzluan/AdaptPrune.

cs.CV↗

arXiv2025

Two-component relativistic equation-of-motion coupled cluster for electron ionization

We present an implementation of relativistic ionization-potential (IP) equation-of-motion coupled-cluster (EOMCC) with up to 3-hole--2-particle (3h2p) excitations that makes use of the molecular mean-field exact two-component (mmfX2C) framework and the full Dirac--Coulomb--Breit Hamiltonian. The closed-shell nature of the reference state in an X2C-IP-EOMCC calculation allows for accurate predictions of spin-orbit splittings in open-shell molecules without breaking degeneracies, as would occur in an excitation-energy EOMCC calculation carried out directly on an unrestricted open-shell reference. We apply X2C-IP-EOMCC to the ground and first excited state of the HCCX$^+$ (X = Cl, Br, I) cations, where it is demonstrated that a large basis set (\emph{i.e.}, quadruple-zeta quality) and 3h2p correlation effects are necessary for accurate absolute energetics. The maximum error in calculated adiabatic IPs is on the order of 0.1 eV, whereas spin-orbit splittings themselves are accurate to $\approx 0.01$ eV, as compared to experimentally obtained values.

physics.chem-ph↗

arXiv2024

Simultaneous Tri-Modal Medical Image Fusion and Super-Resolution using Conditional Diffusion Model

In clinical practice, tri-modal medical image fusion, compared to the existing dual-modal technique, can provide a more comprehensive view of the lesions, aiding physicians in evaluating the disease's shape, location, and biological activity. However, due to the limitations of imaging equipment and considerations for patient safety, the quality of medical images is usually limited, leading to sub-optimal fusion performance, and affecting the depth of image analysis by the physician. Thus, there is an urgent need for a technology that can both enhance image resolution and integrate multi-modal information. Although current image processing methods can effectively address image fusion and super-resolution individually, solving both problems synchronously remains extremely challenging. In this paper, we propose TFS-Diff, a simultaneously realize tri-modal medical image fusion and super-resolution model. Specially, TFS-Diff is based on the diffusion model generation of a random iterative denoising process. We also develop a simple objective function and the proposed fusion super-resolution loss, effectively evaluates the uncertainty in the fusion and ensures the stability of the optimization process. And the channel attention module is proposed to effectively integrate key information from different modalities for clinical diagnosis, avoiding information loss caused by multiple image processing. Extensive experiments on public Harvard datasets show that TFS-Diff significantly surpass the existing state-of-the-art methods in both quantitative and visual evaluations. Code is available at https://github.com/XylonXu01/TFS-Diff.

eess.IV↗

arXiv2024

Interaction-Guided Two-Branch Image Dehazing Network

Image dehazing aims to restore clean images from hazy ones. Convolutional Neural Networks (CNNs) and Transformers have demonstrated exceptional performance in local and global feature extraction, respectively, and currently represent the two mainstream frameworks in image dehazing. In this paper, we propose a novel dual-branch image dehazing framework that guides CNN and Transformer components interactively. We reconsider the complementary characteristics of CNNs and Transformers by leveraging the differential relationships between global and local features for interactive guidance. This approach enables the capture of local feature positions through global attention maps, allowing the CNN to focus solely on feature information at effective positions. The single-branch Transformer design ensures the network's global information recovery capability. Extensive experiments demonstrate that our proposed method yields competitive qualitative and quantitative evaluation performance on both synthetic and real public datasets. Codes are available at https://github.com/Feecuin/Two-Branch-Dehazing

cs.CV↗

arXiv2024

MMA-UNet: A Multi-Modal Asymmetric UNet Architecture for Infrared and Visible Image Fusion

Multi-modal image fusion (MMIF) maps useful information from various modalities into the same representation space, thereby producing an informative fused image. However, the existing fusion algorithms tend to symmetrically fuse the multi-modal images, causing the loss of shallow information or bias towards a single modality in certain regions of the fusion results. In this study, we analyzed the spatial distribution differences of information in different modalities and proved that encoding features within the same network is not conducive to achieving simultaneous deep feature space alignment for multi-modal images. To overcome this issue, a Multi-Modal Asymmetric UNet (MMA-UNet) was proposed. We separately trained specialized feature encoders for different modal and implemented a cross-scale fusion strategy to maintain the features from different modalities within the same representation space, ensuring a balanced information fusion process. Furthermore, extensive fusion and downstream task experiments were conducted to demonstrate the efficiency of MMA-UNet in fusing infrared and visible image information, producing visually natural and semantically rich fusion results. Its performance surpasses that of the state-of-the-art comparison fusion methods.

cs.CV↗

arXiv2024

Relativistic coupled cluster with completely renormalized and perturbative triples corrections

We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C) relativistic framework. The effectiveness of both the CCSD(T) and the completely renormalized (CR) CC(2,3) approaches are demonstrated by performing all-electron computations of the potential energy curves and spectroscopic constants of copper, silver, and gold dimers in their ground electronic states. Spin-orbit coupling effects captured via the 1eX2C framework are shown to be crucial for recovering the correct shape of the potential energy curves, and the correlation effects due to triples in these systems changes the dissociation energies by about 0.1--0.2 eV or about 4--7\%. We also demonstrate that relativistic effects and basis set size and contraction scheme are significantly more important in Au$_2$ than in Ag$_2$ or Cu$_2$.

physics.chem-ph↗

arXiv2024

Artificial-Intelligence-Driven Shot Reduction in Quantum Measurement

Variational Quantum Eigensolver (VQE) provides a powerful solution for approximating molecular ground state energies by combining quantum circuits and classical computers. However, estimating probabilistic outcomes on quantum hardware requires repeated measurements (shots), incurring significant costs as accuracy increases. Optimizing shot allocation is thus critical for improving the efficiency of VQE. Current strategies rely heavily on hand-crafted heuristics requiring extensive expert knowledge. This paper proposes a reinforcement learning (RL) based approach that automatically learns shot assignment policies to minimize total measurement shots while achieving convergence to the minimum of the energy expectation in VQE. The RL agent assigns measurement shots across VQE optimization iterations based on the progress of the optimization. This approach reduces VQE's dependence on static heuristics and human expertise. When the RL-enabled VQE is applied to a small molecule, a shot reduction policy is learned. The policy demonstrates transferability across systems and compatibility with other wavefunction ansatzes. In addition to these specific findings, this work highlights the potential of RL for automatically discovering efficient and scalable quantum optimization strategies.

quant-ph↗

arXiv2024

Optimizing Shot Assignment in Variational Quantum Eigensolver Measurement

The rapid progress in quantum computing has opened up new possibilities for tackling complex scientific problems. Variational quantum eigensolver (VQE) holds the potential to solve quantum chemistry problems and achieve quantum advantages. However, the measurement step within the VQE framework presents challenges. It can introduce noise and errors while estimating the objective function with a limited measurement budget. Such error can slow down or prevent the convergence of VQE. To reduce measurement error, many repeated measurements are needed to average out the noise in the objective function. By consolidating Hamiltonian terms into cliques, simultaneous measurements can be performed, reducing the overall measurement shot count. However, limited prior knowledge of each clique, such as noise level of measurement, poses a challenge. This work introduces two shot assignment strategies based on estimating the standard deviation of measurements to improve the convergence of VQE and reduce the required number of shots. These strategies specifically target two distinct scenarios: overallocated and underallocated shots. The efficacy of the optimized shot assignment strategy is demonstrated through numerical experiments conducted on a H$_2$ molecule. This research contributes to the advancement of VQE as a practical tool for solving quantum chemistry problems, paving the way for future applications in complex scientific simulations on quantum computers.

quant-ph↗

arXiv2024

Bridging the Gap between Multi-focus and Multi-modal: A Focused Integration Framework for Multi-modal Image Fusion

Multi-modal image fusion (MMIF) integrates valuable information from different modality images into a fused one. However, the fusion of multiple visible images with different focal regions and infrared images is a unprecedented challenge in real MMIF applications. This is because of the limited depth of the focus of visible optical lenses, which impedes the simultaneous capture of the focal information within the same scene. To address this issue, in this paper, we propose a MMIF framework for joint focused integration and modalities information extraction. Specifically, a semi-sparsity-based smoothing filter is introduced to decompose the images into structure and texture components. Subsequently, a novel multi-scale operator is proposed to fuse the texture components, capable of detecting significant information by considering the pixel focus attributes and relevant data from various modal images. Additionally, to achieve an effective capture of scene luminance and reasonable contrast maintenance, we consider the distribution of energy information in the structural components in terms of multi-directional frequency variance and information entropy. Extensive experiments on existing MMIF datasets, as well as the object detection and depth estimation tasks, consistently demonstrate that the proposed algorithm can surpass the state-of-the-art methods in visual perception and quantitative evaluation. The code is available at https://github.com/ixilai/MFIF-MMIF.

cs.CV↗

arXiv2024

SAMF: Small-Area-Aware Multi-focus Image Fusion for Object Detection

Existing multi-focus image fusion (MFIF) methods often fail to preserve the uncertain transition region and detect small focus areas within large defocused regions accurately. To address this issue, this study proposes a new small-area-aware MFIF algorithm for enhancing object detection capability. First, we enhance the pixel attributes within the small focus and boundary regions, which are subsequently combined with visual saliency detection to obtain the pre-fusion results used to discriminate the distribution of focused pixels. To accurately ensure pixel focus, we consider the source image as a combination of focused, defocused, and uncertain regions and propose a three-region segmentation strategy. Finally, we design an effective pixel selection rule to generate segmentation decision maps and obtain the final fusion results. Experiments demonstrated that the proposed method can accurately detect small and smooth focus areas while improving object detection performance, outperforming existing methods in both subjective and objective evaluations. The source code is available at https://github.com/ixilai/SAMF.

cs.CV↗

arXiv2023

Time-Dependent Equation-of-Motion Coupled-Cluster Simulations with a Defective Hamiltonian

Simulations of laser-induced electron dynamics in a molecular system are performed using time-dependent (TD) equation-of-motion (EOM) coupled-cluster (CC) theory. The target system has been chosen to highlight potential shortcomings of truncated TD-EOM-CC methods [represented in this work by TD-EOM-CC with single and double excitations (TD-EOM-CCSD)], where unphysical spectroscopic features can emerge. Specifically, we explore driven resonant electronic excitations in magnesium fluoride in the proximity of an avoided crossing. Near the avoided crossing, the CCSD similarity-transformed Hamiltonian is defective, meaning that it has complex eigenvalues, and oscillator strengths may take on negative values. When an external field is applied to drive transitions to states exhibiting these traits, unphysical dynamics are observed. For example, the stationary states that make up the time-dependent state acquire populations that can be negative, exceed one, or even be complex-valued.

physics.chem-ph↗

arXiv2022

Defining Urban Boundaries by Characteristic Scales

Defining an objective boundary for a city is a difficult problem, which remains to be solved by an effective method. Recent years, new methods for identifying urban boundary have been developed by means of spatial search techniques (e.g. CCA). However, the new algorithms are involved with another problem, that is, how to determine the characteristic radius of spatial search. This paper proposes new approaches to looking for the most advisable spatial searching radius for determining urban boundary. We found that the relationships between the spatial searching radius and the corresponding number of clusters take on an exponential function. In the exponential model, the scale parameter just represents the characteristic length that we can use to define the most objective urban boundary objectively. Two sets of China's cities are employed to test this method, and the results lend support to the judgment that the characteristic parameter can well serve for the spatial searching radius. The research may be revealing for making urban spatial analysis in methodology and implementing identification of urban boundaries in practice.

physics.soc-ph↗

arXiv2022

Simulating Effective QED on Quantum Computers

In recent years simulations of chemistry and condensed materials has emerged as one of the preeminent applications of quantum computing, offering an exponential speedup for the solution of the electronic structure for certain strongly correlated electronic systems. To date, most treatments have ignored the question of whether relativistic effects, which are described most generally by quantum electrodynamics (QED), can also be simulated on a quantum computer in polynomial time. Here we show that effective QED, which is equivalent to QED to second order in perturbation theory, can be simulated in polynomial time under reasonable assumptions while properly treating all four components of the wavefunction of the fermionic field. In particular, we provide a detailed analysis of such simulations in position and momentum basis using Trotter-Suzuki formulas. We find that the number of $T$-gates needed to perform such simulations on a $3D$ lattice of $n_s$ sites scales at worst as $O(n_s^3/ε)^{1+o(1)}$ in the thermodynamic limit for position basis simulations and $O(n_s^{4+2/3}/ε)^{1+o(1)}$ in momentum basis. We also find that qubitization scales slightly better with a worst case scaling of $\widetilde{O}(n_s^{2+2/3}/ε)$ for lattice eQED and complications in the prepare circuit leads to a slightly worse scaling in momentum basis of $\widetilde{O}(n_s^{5+2/3}/ε)$. We further provide concrete gate counts for simulating a relativistic version of the uniform electron gas that show challenging problems can be simulated using fewer than $10^{13}$ non-Clifford operations and also provide a detailed discussion of how to prepare multi-reference configuration interaction states in effective QED which can provide a reasonable initial guess for the ground state. Finally, we estimate the planewave cutoffs needed to accurately simulate heavy elements such as gold.

quant-ph↗

arXiv2021

Efficient Four-Component Dirac-Coulomb-Gaunt Hartree--Fock in Pauli Spinor Representation

Four-component Dirac Hartree--Fock is an accurate mean-field method for treating molecular systems where relativistic effects are important. However, the computational cost and complexity of the two-electron interaction makes this method less common, even though we can consider the Dirac Hartree--Fock Hamiltonian the "ground truth" of electronic structure, barring explicit quantum-electrodynamical effects. Being able to calculate these effects is then vital to the design of lower scaling methods for accurate predictions in computational spectroscopy and properties of heavy element complexes that must include relativistic effects for even qualitative accuracy. In this work, we present a Pauli quaternion formalism of maximal component- and spin-separation for computing the Dirac-Coulomb-Gaunt Hartree--Fock ground state, with a minimal floating-point-operation count algorithm. This approach also allows one to explicitly separate different spin physics from the two-body interactions, such as spin-free, spin-orbit, and the spin-spin contributions. Additionally, we use this formalism to examine relativistic trends in the periodic table, and analyze the basis set dependence of atomic gold and gold dimer systems.

physics.chem-ph↗