arXiv subjects

Seongmin Kim

Publications and source records attributed to Seongmin Kim.

At least 37 records · Page 2Linked to original sources

arXiv2026

Materealize: a multi-agent deliberation system for end-to-end material design and synthesis

We propose Materealize, a multi-agent system for end-to-end inorganic materials design and synthesis that orchestrates core domain tools spanning structure generation, property prediction, synthesizability prediction, and synthesis planning within a single unified framework. Through a natural-language interface, Materealize enables non-experts to access computational materials workflows and obtain experimentally actionable outputs for material realization. Materealize provides two complementary modes. In instant mode, the system rapidly composes connected tools to solve diverse inorganic tasks-including property-conditioned synthesizable candidate design with synthesis recipes, diagnosis, and redesign of unsynthesizable structures, and synthesizable data augmentation-within a few minutes. In thinking mode, Materealize applies multi-agent debate to deliver more refined and information-rich synthesis recommendations, including reasoning- and model-driven synthesis routes and mechanistic hypotheses. The mechanistic hypotheses are validated by direct comparison with the literature for known mechanisms and further supported by physics-grounded simulations for novel synthesis pathways. By combining tool-level accuracy with reasoning-level integration, Materealize can bridge the gap between computational discovery and practical experimental realization.

cond-mat.mtrl-sci↗

arXiv2026

Non-hyperbolic 3-manifolds and 3D field theories for 2D Virasoro minimal models

Using 3D-3D correspondence, we construct 3D dual bulk field theories for general Virasoro minimal models $M(P,Q)$. These theories correspond to Seifert fiber spaces $S^2 ((P,P-R),(Q,S),(3,1))$ with two integers $(R,S)$ satisfying $PS-QR =1$. In the unitary case, where $|P-Q|=1$, the bulk theory has a mass gap and flows to a unitary topological field theory (TQFT) in the IR, which is expected to support the chiral Virasoro minimal model at the boundary under an appropriate boundary condition. For the non-unitary case, where $|P-Q|>1$, the bulk theory flows to a 3D $\mathcal{N}=4$ rank-0 superconformal field theory, whose topologically twisted theory supports the chiral minimal model at the boundary. We also provide a concrete field theory description of the 3D bulk theory using $T[SU(2)]$ theories. Our proposals are supported by various consistency checks using 3D-3D relations and direct computations of various partition functions.

hep-th↗

arXiv2025

Eigenstructure inference for high-dimensional covariance with generalized shrinkage inverse-Wishart prior

In multivariate statistics, estimating the covariance matrix is essential for understanding the interdependence among variables. In high-dimensional settings, where the number of covariates increases with the sample size, it is well known that the eigenstructure of the sample covariance matrix is inconsistent. The inverse-Wishart prior, a standard choice for covariance estimation in Bayesian inference, also suffers from posterior inconsistency. To address the issue of eigenvalue dispersion in high-dimensional settings, the shrinkage inverse-Wishart (SIW) prior has recently been proposed. Despite its conceptual appeal and empirical success, the asymptotic justification for the SIW prior has remained limited. In this paper, we propose a generalized shrinkage inverse-Wishart (gSIW) prior for high-dimensional covariance modeling. By extending the SIW framework, the gSIW prior accommodates a broader class of prior distributions and facilitates the derivation of theoretical properties under specific parameter choices. In particular, under the spiked covariance assumption, we establish the asymptotic behavior of the posterior distribution for both eigenvalues and eigenvectors by directly evaluating the posterior expectations for two sets of parameter choices. This direct evaluation provides insights into the large-sample behavior of the posterior that cannot be obtained through general posterior asymptotic theorems. Finally, simulation studies illustrate that the proposed prior provides accurate estimation of the eigenstructure, particularly for spiked eigenvalues, achieving narrower credible intervals and higher coverage probabilities compared to existing methods. For spiked eigenvectors, the performance is generally comparable to that of competing approaches, including the sample covariance.

math.ST↗

arXiv2025

Belief propagation for finite networks using a symmetry-breaking source node

Belief Propagation (BP) is an efficient message-passing algorithm widely used for inference in graphical models and for solving various problems in statistical physics. However, BP often yields inaccurate estimates of order parameters and their susceptibilities in finite systems, particularly in sparse networks with few loops. Here, we show for both percolation and Ising models that fixing the state of a single well-connected "source" node to break global symmetry substantially improves inference accuracy and captures finite-size effects across a broad range of networks, especially tree-like ones, at no additional computational cost.

cs.SI↗

arXiv2025

Scaling Hybrid Quantum-HPC Applications with the Quantum Framework

Hybrid quantum-high performance computing (Q-HPC) workflows are emerging as a key strategy for running quantum applications at scale in current noisy intermediate-scale quantum (NISQ) devices. These workflows must operate seamlessly across diverse simulators and hardware backends since no single simulator offers the best performance for every circuit type. Simulation efficiency depends strongly on circuit structure, entanglement, and depth, making a flexible and backend-agnostic execution model essential for fair benchmarking, informed platform selection, and ultimately the identification of quantum advantage opportunities. In this work, we extend the Quantum Framework (QFw), a modular and HPC-aware orchestration layer, to integrate multiple local backends (Qiskit Aer, NWQ-Sim, QTensor, and TN-QVM) and a cloud-based quantum backend (IonQ) under a unified interface. Using this integration, we execute a number of non-variational as well as variational workloads. The results highlight workload-specific backend advantages: while Qiskit Aer's matrix product state excels for large Ising models, NWQ-Sim not only leads on large-scale entanglement and Hamiltonian but also shows the benefits of concurrent subproblem execution in a distributed manner for optimization problems. These findings demonstrate that simulator-agnostic, HPC-aware orchestration is a practical path toward scalable, reproducible, and portable Q-HPC ecosystems, thereby accelerating progress toward demonstrating quantum advantage.

quant-ph↗

arXiv2025

Percolation transition in entangled granular networks

Highly nonconvex granular particles, such as staples and metal shavings, can form solid-like cohesive structures through geometric entanglement (interlocking). The network structure formed by this entanglement, however, remains largely unexplored. Here we utilize network science to investigate the entanglement networks of C-shaped granular particles under vibration through experiments and simulations. By analyzing key network properties, we demonstrate that these networks undergo a percolation transition as the number of links increases logarithmically over time; the entangled particles form a giant cluster when the number of links exceeds a critical threshold. We propose a continuum percolation model of rings that effectively describes the observed transition. Additionally, we find that particle's opening angle significantly affects mechanical bonding and, consequently, the network structure. This work highlights the potential of network-based approaches to study entangled materials, paving the way for advancements in applications ranging from mechanical metamaterials to entangled robot swarms.

cond-mat.soft↗

arXiv2025

Bayesian Analysis of Spiked Covariance Models: Correcting Eigenvalue Bias and Determining the Number of Spikes

We study Bayesian inference in the spiked covariance model, where a small number of spiked eigenvalues dominate the spectrum. Our goal is to infer the spiked eigenvalues, their corresponding eigenvectors, and the number of spikes, providing a Bayesian solution to principal component analysis with uncertainty quantification. We place an inverse-Wishart prior on the covariance matrix to derive posterior distributions for the spiked eigenvalues and eigenvectors. Although posterior sampling is computationally efficient due to conjugacy, a bias may exist in the posterior eigenvalue estimates under high-dimensional settings. To address this, we propose two bias correction strategies: (i) a hyperparameter adjustment method, and (ii) a post-hoc multiplicative correction. For inferring the number of spikes, we develop a BIC-type approximation to the marginal likelihood and prove posterior consistency in the high-dimensional regime $p>n$. Furthermore, we establish concentration inequalities and posterior contraction rates for the leading eigenstructure, demonstrating minimax optimality for the spiked eigenvector in the single-spike case. Simulation studies and a real data application show that our method performs better than existing approaches in providing accurate quantification of uncertainty for both eigenstructure estimation and estimation of the number of spikes.

math.ST↗

arXiv2025

Bayesian Bootstrap based Gaussian Copula Model for Mixed Data with High Missing Rates

Missing data is a common issue in various fields such as medicine, social sciences, and natural sciences, and it poses significant challenges for accurate statistical analysis. Although numerous imputation methods have been proposed to address this issue, many of them fail to adequately capture the complex dependency structure among variables. To overcome this limitation, models based on the Gaussian copula framework have been introduced. However, most existing copula-based approaches do not account for the uncertainty in the marginal distributions, which can lead to biased marginal estimates and degraded performance, especially under high missingness rates. In this study, we propose a Bayesian bootstrap-based Gaussian Copula model (BBGC) that explicitly incorporates uncertainty in the marginal distributions of each variable. The proposed BBGC combines the flexible dependency modeling capability of the Gaussian copula with the Bayesian uncertainty quantification of marginal cumulative distribution functions (CDFs) via the Bayesian bootstrap. Furthermore, it is extended to handle mixed data types by incorporating methods for ordinal variable modeling. Through simulation studies and experiments on real-world datasets from the UCI repository, we demonstrate that the proposed BBGC outperforms existing imputation methods across various missing rates and mechanisms (MCAR, MAR). Additionally, the proposed model shows superior performance on real semiconductor manufacturing process data compared to conventional imputation approaches.

stat.ME↗

arXiv2025

Inhomogeneous Khintchine-Groshev theorem without monotonicity

The Khintchine-Groshev theorem in Diophantine approximation theory says that there is a dichotomy of the Lebesgue measure of sets of $ψ$-approximable numbers, given a monotonic function $ψ$. Allen and Ramírez removed the monotonicity condition from the inhomogeneous Khintchine-Groshev theorem for cases with $nm\geq3$ and conjectured that it also holds for $nm=2$. In this paper, we prove this conjecture in the case of $(n,m)=(2,1)$. We also prove it for the case of $(n,m)=(1,2)$ with a rational inhomogeneous parameter.

math.NT↗

arXiv2025

GPU-Accelerated Distributed QAOA on Large-scale HPC Ecosystems

Quantum computing holds great potential to accelerate the process of solving complex combinatorial optimization problems. The Distributed Quantum Approximate Optimization Algorithm (DQAOA) addresses high-dimensional, dense problems using current quantum computing techniques and high-performance computing (HPC) systems. In this work, we improve the scalability and efficiency of DQAOA through advanced problem decomposition and parallel execution using message passing on the Frontier CPU/GPU supercomputer. Our approach ensures efficient quantum-classical workload management by distributing large problem instances across classical and quantum resources. Experimental results demonstrate that enhanced decomposition strategies and GPU-accelerated quantum simulations significantly improve DQAOA's performance, achieving up to 10x speedup over CPU-based simulations. This advancement enables better scalability for large problem instances, supporting the practical deployment of GPU systems for hybrid quantum-classical applications. We also highlight ongoing integration efforts using the Quantum Framework (QFw) to support future HPC-quantum computing systems.

cs.DC↗

arXiv2025

Optimization of Functional Materials Design with Optimal Initial Data in Surrogate-Based Active Learning

The optimization of functional materials is important to enhance their properties, but their complex geometries pose great challenges to optimization. Data-driven algorithms efficiently navigate such complex design spaces by learning relationships between material structures and performance metrics to discover high-performance functional materials. Surrogate-based active learning, continually improving its surrogate model by iteratively including high-quality data points, has emerged as a cost-effective data-driven approach. Furthermore, it can be coupled with quantum computing to enhance optimization processes, especially when paired with a special form of surrogate model ($i.e.$, quadratic unconstrained binary optimization), formulated by factorization machine. However, current practices often overlook the variability in design space sizes when determining the initial data size for optimization. In this work, we investigate the optimal initial data sizes required for efficient convergence across various design space sizes. By employing averaged piecewise linear regression, we identify initiation points where convergence begins, highlighting the crucial role of employing adequate initial data in achieving efficient optimization. These results contribute to the efficient optimization of functional materials by ensuring faster convergence and reducing computational costs in surrogate-based active learning.

cs.CE↗

arXiv2025

Artificial Behavior Intelligence: Technology, Challenges, and Future Directions

Understanding and predicting human behavior has emerged as a core capability in various AI application domains such as autonomous driving, smart healthcare, surveillance systems, and social robotics. This paper defines the technical framework of Artificial Behavior Intelligence (ABI), which comprehensively analyzes and interprets human posture, facial expressions, emotions, behavioral sequences, and contextual cues. It details the essential components of ABI, including pose estimation, face and emotion recognition, sequential behavior analysis, and context-aware modeling. Furthermore, we highlight the transformative potential of recent advances in large-scale pretrained models, such as large language models (LLMs), vision foundation models, and multimodal integration models, in significantly improving the accuracy and interpretability of behavior recognition. Our research team has a strong interest in the ABI domain and is actively conducting research, particularly focusing on the development of intelligent lightweight models capable of efficiently inferring complex human behaviors. This paper identifies several technical challenges that must be addressed to deploy ABI in real-world applications including learning behavioral intelligence from limited data, quantifying uncertainty in complex behavior prediction, and optimizing model structures for low-power, real-time inference. To tackle these challenges, our team is exploring various optimization strategies including lightweight transformers, graph-based recognition architectures, energy-aware loss functions, and multimodal knowledge distillation, while validating their applicability in real-time environments.

cs.AI↗

arXiv2025

Importance Analysis for Dynamic Control of Balancing Parameter in a Simple Knowledge Distillation Setting

Although deep learning models owe their remarkable success to deep and complex architectures, this very complexity typically comes at the expense of real-time performance. To address this issue, a variety of model compression techniques have been proposed, among which knowledge distillation (KD) stands out for its strong empirical performance. The KD contains two concurrent processes: (i) matching the outputs of a large, pre-trained teacher network and a lightweight student network, and (ii) training the student to solve its designated downstream task. The associated loss functions are termed the distillation loss and the downsteam-task loss, respectively. Numerous prior studies report that KD is most effective when the influence of the distillation loss outweighs that of the downstream-task loss. The influence(or importance) is typically regulated by a balancing parameter. This paper provides a mathematical rationale showing that in a simple KD setting when the loss is decreasing, the balancing parameter should be dynamically adjusted

cs.LG↗

arXiv2025

Quantum Annealing for Combinatorial Optimization: A Benchmarking Study

Quantum annealing (QA) has the potential to significantly improve solution quality and reduce time complexity in solving combinatorial optimization problems compared to classical optimization methods. However, due to the limited number of qubits and their connectivity, the QA hardware did not show such an advantage over classical methods in past benchmarking studies. Recent advancements in QA with more than 5,000 qubits, enhanced qubit connectivity, and the hybrid architecture promise to realize the quantum advantage. Here, we use a quantum annealer with state-of-the-art techniques and benchmark its performance against classical solvers. To compare their performance, we solve over 50 optimization problem instances represented by large and dense Hamiltonian matrices using quantum and classical solvers. The results demonstrate that a state-of-the-art quantum solver has higher accuracy (~0.013%) and a significantly faster problem-solving time (~6,561x) than the best classical solver. Our results highlight the advantages of leveraging QA over classical counterparts, particularly in hybrid configurations, for achieving high accuracy and substantially reduced problem solving time in large-scale real-world optimization problems.

quant-ph↗

arXiv2024

The Max-Min Formulation of Multi-Objective Reinforcement Learning: From Theory to a Model-Free Algorithm

In this paper, we consider multi-objective reinforcement learning, which arises in many real-world problems with multiple optimization goals. We approach the problem with a max-min framework focusing on fairness among the multiple goals and develop a relevant theory and a practical model-free algorithm under the max-min framework. The developed theory provides a theoretical advance in multi-objective reinforcement learning, and the proposed algorithm demonstrates a notable performance improvement over existing baseline methods.

cs.LG↗

arXiv2024

Quantum-Inspired Genetic Algorithm for Designing Planar Multilayer Photonic Structure

Quantum algorithms are emerging tools in the design of functional materials due to their powerful solution space search capability. How to balance the high price of quantum computing resources and the growing computing needs has become an urgent problem to be solved. We propose a novel optimization strategy based on an active learning scheme that combines the improved Quantum Genetic Algorithm (QGA) with machine learning surrogate model regression. Using Random Forests as the surrogate model circumvents the time-consuming physical modeling or experiments, thereby improving the optimization efficiency. QGA, a genetic algorithm embedded with quantum mechanics, combines the advantages of quantum computing and genetic algorithms, enabling faster and more robust convergence to the optimum. Using the design of planar multilayer photonic structures for transparent radiative cooling as a testbed, we show superiority of our algorithm over the classical genetic algorithm (CGA). Additionally, we show the precision advantage of the RF model as a flexible surrogate model, which relaxes the constraints on the type of surrogate model that can be used in other quantum computing optimization algorithms (e.g., quantum annealing needs Ising model as a surrogate).

quant-ph↗

arXiv2024

Performance Analysis of an Optimization Algorithm for Metamaterial Design on the Integrated High-Performance Computing and Quantum Systems

Optimizing metamaterials with complex geometries is a big challenge. Although an active learning algorithm, combining machine learning (ML), quantum computing, and optical simulation, has emerged as an efficient optimization tool, it still faces difficulties in optimizing complex structures that have potentially high performance. In this work, we comprehensively analyze the performance of an optimization algorithm for metamaterial design on the integrated HPC and quantum systems. We demonstrate significant time advantages through message-passing interface (MPI) parallelization on the high-performance computing (HPC) system showing approximately 54% faster ML tasks and 67 times faster optical simulation against serial workloads. Furthermore, we analyze the performance of a quantum algorithm designed for optimization, which runs with various quantum simulators on a local computer or HPC-quantum system. Results showcase ~24 times speedup when executing the optimization algorithm on the HPC-quantum hybrid system. This study paves a way to optimize complex metamaterials using the integrated HPC-quantum system.

quant-ph↗

arXiv2022

Estimation of World Seroprevalence of SARS-CoV-2 antibodies

In this paper, we estimate the seroprevalence against COVID-19 by country and derive the seroprevalence over the world. To estimate seroprevalence, we use serological surveys (also called the serosurveys) conducted within each country. When the serosurveys are incorporated to estimate world seroprevalence, there are two issues. First, there are countries in which a serological survey has not been conducted. Second, the sample collection dates differ from country to country. We attempt to tackle these problems using the vaccination data, confirmed cases data, and national statistics. We construct Bayesian models to estimate the numbers of people who have antibodies produced by infection or vaccination separately. For the number of people with antibodies due to infection, we develop a hierarchical model for combining the information included in both confirmed cases data and national statistics. At the same time, we propose regression models to estimate missing values in the vaccination data. As of 31st of July 2021, using the proposed methods, we obtain the 95% credible interval of the world seroprevalence as [38.6%, 59.2%].

stat.AP↗