arXiv subjects

Wenhao He

Publications and source records attributed to Wenhao He.

At least 19 recordsLinked to original sources

arXiv2026

Coupled-cluster molecular properties across the main group that extrapolate beyond training size

Coupled-cluster theory defines the accuracy standard for molecular electronic-structure properties but scales too steeply for routine application, whereas density-functional theory is affordable yet systematically biased. We resolve this trade-off with a single equivariant network, MEHnet-MG, that predicts an effective one-electron Hamiltonian from one inexpensive B3LYP/def2-SVP calculation and derives a broad suite of properties from it (energy, optical gap, dipole, quadrupole, polarizability, Mulliken atomic charges, and Mayer bond orders) at coupled-cluster accuracy across nine main-group elements, including the under-served phosphorus, sulfur, and chlorine chemistries. The model is trained on a new in-house dataset of multi-property labels computed at the CCSD(T) level for all nine elements. On a held-out test set, it reduces the error of every property by a factor of 3.8 to 230 relative to semi-local, hybrid, and double-hybrid DFT (referenced to composite CCSD(T)/cc-pVTZ; Methods), while adding only ~25 ms wall time per molecule, delivering coupled-cluster-quality predictions at the cost of a single DFT calculation. Critically, deriving every property from a predicted Hamiltonian rather than pooling per-atom features builds the correct size-scaling into the model architecture: on pi-conjugated oligothiophenes it matches finite-field CCSD polarizability and the EOM-CCSD optical gap to ~2% at the largest sizes where those references remain affordable (44 and 37 atoms, where a single CCSD field point already costs ~500x the model's entire inference) and extrapolates the corrected trends to 58-atom chains, a regime where pooling-based architectures fail by construction. Accurate extrapolation is therefore set by the model's inductive bias rather than by the training data.

physics.chem-ph↗

arXiv2026

Can LLMs extract scientific consensus? A case study in high-temperature superconductivity

Scientific knowledge is increasingly dispersed across vast and heterogeneous scientific literature, where important claims are often implicit, evolving, and internally debated. While large language models (LLMs) have shown impressive performance in information extraction and summarization, their ability to recover latent scientific consensus remains unclear. Here, we investigate this problem in the context of high-temperature superconductivity (HTS), a long-standing and highly debated topic in condensed matter physics, as a challenging testbed. Using near 18,000 highly-cited publications over the past seven decades, we construct a structured knowledge graph linking competing superconducting mechanisms, material families, evidential modalities, and citation relations. We find that LLM-extracted representations recover coherent and physically interpretable structures, including family-dependent mechanism profiles, evidence-specific correlations, and citation-mediated temporal evolution of scientific beliefs. Ablation studies on LLM further show that the global structure remains robust across prompting, decoding, and model variations. Our results suggest that LLMs can indeed serve as scalable tools for deciphering scientific knowledge in domains characterized by competing interpretations and evolving knowledge.

cs.DL↗

arXiv2026

Efficient Multi-round LLM Inference over Disaggregated Serving

With the rapid evolution of Large Language Models (LLMs), multi-round workflows, such as autonomous agents and iterative retrieval, have become increasingly prevalent. However, this raises hurdles for serving LLMs under prefill-decode (PD) disaggregation, a widely adopted paradigm that separates the compute-bound prefill phase and memory-bound decode phase onto individual resources. Specifically, existing systems overlook the interleaved prefill-decode workload pattern in multi-round inference, leading to sub-optimal handling of the incremental prefill workloads and model deployment for the two phases. In this work, we present AMPD, a brand new disaggregated serving framework for multi-round LLM inference. The core of AMPD is to coordinate the prefill workloads based on real-time workloads by adaptively determining where to carry out these workloads and how they are scheduled, in order to maximize service level objective (SLO) attainment. In addition, we tailor a planning algorithm for our scenario, facilitating the deduction of optimal resource allocation and parallel strategies for the two phases. Empirical results demonstrate that AMPD substantially improves SLO attainment compared to state-of-the-art baselines.

cs.DC↗

arXiv2026

MixServe: An Automatic Distributed Serving System for MoE Models with Hybrid Parallelism Based on Fused Communication Algorithm

The Mixture of Experts (MoE) models are emerging as the latest paradigm for Large Language Models (LLMs). However, due to memory constraints, MoE models with billions or even trillions of parameters can only be deployed in multi-GPU or even multi-node & multi-GPU based serving systems. Thus, communication has became a major bottleneck in distributed serving systems, especially inter-node communication. Contemporary distributed MoE models are primarily implemented using all-reduce (AR) based tensor parallelism (TP) and all-to-all (A2A) based expert parallelism (EP). However, TP generally exhibits low inter-node efficiency and is thus confined to high-speed intra-node bandwidth. In contrast, EP tends to suffer from load imbalance, especially when the parallel degree is high. In this work, we introduce MixServe, a novel automatic distributed serving system for efficient deployment of MoE models by a novel TP-EP hybrid parallelism based on fused AR-A2A communication algorithm. MixServe begins by evaluating the communication overhead associated with various parallel strategies, taking into account the model hyperparameters and the configurations of network and hardware resources, and then automatically selects the most efficient parallel strategy. Then, we propose the TP-EP hybrid parallelism based on fused AR-A2A communication algorithm that overlaps intra-node AR communication and inter-node A2A communication. Extensive experiments on DeepSeek-R1 and Qwen3 models demonstrate that MixServe achieves superior inference performance, with 1.08~3.80x acceleration in time to first token (TTFT), 1.03~1.66x acceleration in inter-token latency (ITL), and 5.2%~50.3% throughput improvement compared to existing approaches.

cs.DC↗

arXiv2025

Defect Engineering for Stabilizing Magnetic and Topological Properties in Mn(Bi1-xSbx)2Te4

MnBi2Te4 is a versatile platform for exploring diverse topological quantum states, yet its potential is hampered by intrinsic antisite defects. While Sb substitution has been employed to tune the Fermi level towards the charge neutral point, it exacerbates the formation of Mn-Sb antisite defects. Here, we address this challenge by combining first-principles calculations with strategic synthesis to systematically investigate and control antisite defects in Mn(Bi1-xSbx)2Te4. Our calculations reveal that increasing antisite defect density progressively destroys the field-forced magnetic Weyl state, eventually driving the system into a trivial magnetic insulator. Motivated by these findings, we develop an optimized chemical vapor transport method, yielding high-quality Mn(Bi1-xSbx)2Te4 crystals with significantly reduced antisite defect density. The emergence of strong Shubnikov-de Haas oscillations in the forced ferromagnetic state and a pronounced anomalous Hall effect near charge neutrality, with opposite signs for n- and p-type samples, confirms the type-II Weyl semimetal nature. These findings underscore the critical role of antisite defects in determining the magnetic and topological properties of Mn(Bi1-xSbx)2Te4 and establish defect engineering via optimized synthesis as a crucial strategy for realizing its exotic magnetic topological states.

cond-mat.mtrl-sci↗

arXiv2024

A Theoretical Framework for the Most Probable Distribution of Meta-structures in Materials

Inspired by the principle of equal probability proposed by Boltzmann in the 1870s, we establish a theoretical framework for the most probable distribution of meta-structures in materials. Furthermore, we validate the reliability of this theoretical framework based on statistical results of these meta-structures within randomly generated binary alloys. Finally, combining this theoretical framework, the high-throughput first-principles computations and machine learning, we determine the atomic chemical potentials in the binary FeCr alloy, thereby providing a demonstrative application. This theoretical framework will open a new research area and lay a foundation for the atomic-scale design of targeted properties.

cond-mat.mtrl-sci↗

arXiv2024

SAM-IF: Leveraging SAM for Incremental Few-Shot Instance Segmentation

We propose SAM-IF, a novel method for incremental few-shot instance segmentation leveraging the Segment Anything Model (SAM). SAM-IF addresses the challenges of class-agnostic instance segmentation by introducing a multi-class classifier and fine-tuning SAM to focus on specific target objects. To enhance few-shot learning capabilities, SAM-IF employs a cosine-similarity-based classifier, enabling efficient adaptation to novel classes with minimal data. Additionally, SAM-IF supports incremental learning by updating classifier weights without retraining the decoder. Our method achieves competitive but more reasonable results compared to existing approaches, particularly in scenarios requiring specific object segmentation with limited labeled data.

cs.CV↗

arXiv2024

Performance and achievable rates of the Gottesman-Kitaev-Preskill code for pure-loss and amplification channels

Quantum error correction codes protect information from realistic noisy channels and lie at the heart of quantum computation and communication tasks. Understanding the optimal performance and other information-theoretic properties, such as the achievable rates, of a given code is crucial, as these factors determine the fundamental limits imposed by the encoding in conjunction with the noise channel. Here, we use the transpose channel to analytically obtain the near-optimal performance of any Gottesman-Kitaev-Preskill (GKP) code under pure loss and pure amplification. We present rigorous connections between GKP code's near-optimal performance and its dual lattice geometry and average input energy. With no energy constraint, we show that when $\vert\frac{\tau}{1 - \tau}\vert$ is an integer, specific families of GKP codes simultaneously achieve the loss and amplification capacity. $\tau$ is the transmissivity (gain) for loss (amplification). Our results establish GKP code as the first structured bosonic code family that achieves the capacity of loss and amplification.

quant-ph↗

arXiv2024

Efficient Optimal Control of Open Quantum Systems

The optimal control problem for open quantum systems can be formulated as a time-dependent Lindbladian that is parameterized by a number of time-dependent control variables. Given an observable and an initial state, the goal is to tune the control variables so that the expected value of some observable with respect to the final state is maximized. In this paper, we present algorithms for solving this optimal control problem efficiently, i.e., having a poly-logarithmic dependency on the system dimension, which is exponentially faster than best-known classical algorithms. Our algorithms are hybrid, consisting of both quantum and classical components. The quantum procedure simulates time-dependent Lindblad evolution that drives the initial state to the final state, and it also provides access to the gradients of the objective function via quantum gradient estimation. The classical procedure uses the gradient information to update the control variables. At the technical level, we provide the first (to the best of our knowledge) simulation algorithm for time-dependent Lindbladians with an $\ell_1$-norm dependence. As an alternative, we also present a simulation algorithm in the interaction picture to improve the algorithm for the cases where the time-independent component of a Lindbladian dominates the time-dependent part. On the classical side, we heavily adapt the state-of-the-art classical optimization analysis to interface with the quantum part of our algorithms. Both the quantum simulation techniques and the classical optimization analyses might be of independent interest.

quant-ph↗

arXiv2024

Multi-task learning for molecular electronic structure approaching coupled-cluster accuracy

Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density functional theory (DFT) databases as ground truth in training, and their prediction accuracy cannot surpass that of DFT. In this work, we developed a unified ML method for electronic structures of organic molecules using the gold-standard CCSD(T) calculations as training data. Tested on hydrocarbon molecules, our model outperforms DFT with the widely-used hybrid and double hybrid functionals in computational costs and prediction accuracy of various quantum chemical properties. As case studies, we apply the model to aromatic compounds and semiconducting polymers on both ground state and excited state properties, demonstrating its accuracy and generalization capability to complex systems that are hard to calculate using CCSD(T)-level methods.

physics.chem-ph↗

arXiv2024

CPPF++: Uncertainty-Aware Sim2Real Object Pose Estimation by Vote Aggregation

Object pose estimation constitutes a critical area within the domain of 3D vision. While contemporary state-of-the-art methods that leverage real-world pose annotations have demonstrated commendable performance, the procurement of such real training data incurs substantial costs. This paper focuses on a specific setting wherein only 3D CAD models are utilized as a priori knowledge, devoid of any background or clutter information. We introduce a novel method, CPPF++, designed for sim-to-real pose estimation. This method builds upon the foundational point-pair voting scheme of CPPF, reformulating it through a probabilistic view. To address the challenge posed by vote collision, we propose a novel approach that involves modeling the voting uncertainty by estimating the probabilistic distribution of each point pair within the canonical space. Furthermore, we augment the contextual information provided by each voting unit through the introduction of N-point tuples. To enhance the robustness and accuracy of the model, we incorporate several innovative modules, including noisy pair filtering, online alignment optimization, and a tuple feature ensemble. Alongside these methodological advancements, we introduce a new category-level pose estimation dataset, named DiversePose 300. Empirical evidence demonstrates that our method significantly surpasses previous sim-to-real approaches and achieves comparable or superior performance on novel datasets. Our code is available on https://github.com/qq456cvb/CPPF2.

cs.CV↗

arXiv2024

Progressive Conservative Adaptation for Evolving Target Domains

Conventional domain adaptation typically transfers knowledge from a source domain to a stationary target domain. However, in many real-world cases, target data usually emerge sequentially and have continuously evolving distributions. Restoring and adapting to such target data results in escalating computational and resource consumption over time. Hence, it is vital to devise algorithms to address the evolving domain adaptation (EDA) problem, \emph{i.e.,} adapting models to evolving target domains without access to historic target domains. To achieve this goal, we propose a simple yet effective approach, termed progressive conservative adaptation (PCAda). To manage new target data that diverges from previous distributions, we fine-tune the classifier head based on the progressively updated class prototypes. Moreover, as adjusting to the most recent target domain can interfere with the features learned from previous target domains, we develop a conservative sparse attention mechanism. This mechanism restricts feature adaptation within essential dimensions, thus easing the inference related to historical knowledge. The proposed PCAda is implemented with a meta-learning framework, which achieves the fast adaptation of the classifier with the help of the progressively updated class prototypes in the inner loop and learns a generalized feature without severely interfering with the historic knowledge via the conservative sparse attention in the outer loop. Experiments on Rotated MNIST, Caltran, and Portraits datasets demonstrate the effectiveness of our method.

cs.CV↗

arXiv2024

Exponential quantum advantages for practical non-Hermitian eigenproblems

Non-Hermitian physics has emerged as a rich field of study, with applications ranging from $PT$-symmetry breaking and skin effects to non-Hermitian topological phase transitions. Yet most studies remain restricted to small-scale or classically tractable systems. While quantum computing has shown strong performance in Hermitian eigenproblems, its extension to the non-Hermitian regime remains largely unexplored. Here, we develop a quantum algorithm to address general non-Hermitian eigenvalue problems, specifically targeting eigenvalues near a given line in the complex plane -- thereby generalizing previous results on ground state energy and spectral gap estimation for Hermitian matrices. Our method combines a fuzzy quantum eigenvalue detector with a divide-and-conquer strategy to efficiently isolate relevant eigenvalues. This yields a provable exponential quantum speedup for non-Hermitian eigenproblems. Furthermore, we discuss the broad applications in detecting spontaneous $PT$-symmetry breaking, estimating Liouvillian gaps, and analyzing classical Markov processes. These results highlight the potential of quantum algorithms in tackling challenging problems across quantum physics and beyond.

quant-ph↗

arXiv2024

The Near-optimal Performance of Quantum Error Correction Codes

The Knill-Laflamme (KL) conditions distinguish exact quantum error correction codes, and it has played a critical role in the discovery of state-of-the-art codes. However, the family of exact codes is a very restrictive one and does not necessarily contain the best-performing codes. Therefore, it is desirable to develop a generalized and quantitative performance metric. In this Letter, we derive the near-optimal channel fidelity, a concise and optimization-free metric for arbitrary codes and noise. The metric provides a narrow two-sided bound to the optimal code performance, and it can be evaluated with exactly the same input required by the KL conditions. We demonstrate the numerical advantage of the near-optimal channel fidelity through multiple qubit code and oscillator code examples. Compared to conventional optimization-based approaches, the reduced computational cost enables us to simulate systems with previously inaccessible sizes, such as oscillators encoding hundreds of average excitations. Moreover, we analytically derive the near-optimal performance for the thermodynamic code and the Gottesman-Kitaev-Preskill (GKP) code. In particular, the GKP code's performance under excitation loss improves monotonically with its energy and converges to an asymptotic limit at infinite energy, which is distinct from other oscillator codes.

quant-ph↗

arXiv2023

Tensor-network-assisted variational quantum algorithm

Near-term quantum devices generally suffer from shallow circuit depth and hence limited expressivity due to noise and decoherence. To address this, we propose tensor-network-assisted parametrized quantum circuits, which concatenate a classical tensor-network operator with a quantum circuit to effectively increase the circuit's expressivity without requiring a physically deeper circuit. We present a framework for tensor-network-assisted variational quantum algorithms that can solve quantum many-body problems using shallower quantum circuits. We demonstrate the efficiency of this approach by considering two examples of unitary matrix-product operators and unitary tree tensor networks, showing that they can both be implemented efficiently. Through numerical simulations, we show that the expressivity of these circuits is greatly enhanced with the assistance of tensor networks. We apply our method to two-dimensional Ising models and one-dimensional time-crystal Hamiltonian models with up to 16 qubits and demonstrate that our approach consistently outperforms conventional methods using shallow quantum circuits.

quant-ph↗

arXiv2023

Scaling of entangling-gate errors in large ion crystals

Trapped-ion has shown great advantages in building quantum computers. While high fidelity entangling-gate has been realized for few ions, how to maintain the high fidelity for large scale trapped-ions still remains an open problem.Here, we present an analysis on arbitrary scale ion chain and focus on motional-related errors, reported as one of the leading error sources in state-of-the-art experiments. We theoretically analyze two-qubit entangling-gate infidelity in a large ion crystal. To verify our result, we develop an efficient numerical simulation algorithm that avoids exponential increases of the Hilbert space dimension. For the motional heating error, We derive a much tighter bound of gate infidelity than previously estimated $O(NΓτ)$, and we give an intuitive understanding from the trajectories in the phase space of motional modes. Our discoveries may inspire the scheme of pulse design against incoherent errors and shed light on the way toward constructing scalable quantum computers with large ion crystals.

quant-ph↗

arXiv2022

Electronically phase separated nano-network in antiferromagnetic insulating LaMnO3/PrMnO3/CaMnO3 tricolor superlattice

Strongly correlated materials often exhibit an electronic phase separation (EPS) phenomena whose domain pattern is random in nature. The ability to control the spatial arrangement of the electronic phases at microscopic scales is highly desirable for tailoring their macroscopic properties and/or designing novel electronic devices. Here we report the formation of EPS nanoscale network in a mono-atomically stacked LaMnO3/CaMnO3/PrMnO3 superlattice grown on SrTiO3 (STO) (001) substrate, which is known to have an antiferromagnetic (AFM) insulating ground state. The EPS nano-network is a consequence of an internal strain relaxation triggered by the structural domain formation of the underlying STO substrate at low temperatures. The same nanoscale network pattern can be reproduced upon temperature cycling allowing us to employ different local imaging techniques to directly compare the magnetic and transport state of a single EPS domain. Our results confirm the one-to-one correspondence between ferromagnetic (AFM) to metallic (insulating) state in manganite. It also represents a significant step in a paradigm shift from passively characterizing EPS in strongly correlated systems to actively engaging in its manipulation.

cond-mat.str-el↗

arXiv2022

Two-Dimensional Superconductivity at the Titanium Sesquioxide Heterointerface

The study of exotic superconductivity in two dimensions has been a central theme in solid state and materials research communities. Experimentally exploring and identifying new fascinating interface superconductors with a high transition temperature ($T_c$) is challenging. Here, we report an experimental observation of intriguing two-dimensional superconductivity with a $T_c$ up to 3.8 K at the interface between Mott insulator Ti$_2$O$_3$ and polar semiconductor GaN. At the verge of superconductivity, we also observe a striking quantum metallic-like state, demonstrating that it is a precursor to the two-dimensional superconductivity as the temperature is decreased. Our work is the first time finding this intriguing superconducting state at the heterointerface, which not only brings a new broad of perspective on the emergent quantum phenomena at the heterointerfaces but also sheds new light on exploiting the novel heterointerface superconductivity with high-$T_c$ via heterostructure engineering.

cond-mat.supr-con↗