arXiv subjects

Donghwan Kim

Publications and source records attributed to Donghwan Kim.

At least 19 recordsLinked to original sources

arXiv2026

Electron correlation in semiconductors and insulators via symbolic regression

Predicting quasiparticle energies in materials requires expensive numerical evaluations of the electron self-energy. This limits calculations to ordered systems with small unit cells. Here, using symbolic regression, we show that the GW self-energy can be accurately approximated with compact analytical functions of physically motivated Kohn-Sham descriptors. These expressions can be learned from a single GW calculation in the ordered phase and remain accurate under symmetry breaking induced by quantum and thermal fluctuations, elastic deformations, and amorphous disorder. This development enables routine GW calculations of complex materials with thousands of atoms at a computational cost comparable to semi-local density functional theory. We demonstrate the accuracy of this approach for covalent semiconductors, ionic insulators, and two-dimensional materials. These results establish symbolic regression as a viable route to predictive, interpretable, and transferable many-body electronic structure models.

cond-mat.mtrl-sci↗

arXiv2026

Are Diversity Metrics Measuring Diversity? A Capability-Controlled Audit of Majority-Vote Gain in LLM Ensembles

Majority voting over LLMs is widely assumed to benefit from diversity, and diversity measures are used to choose which models to combine. We ask whether five such measures track diversity or mainly re-express capability, auditing them as predictors of majority-vote gain over the best member across 31,900 subsets of 30 LLMs on MMLU-Pro (29 on TruthfulQA) under explicit capability controls. Three findings emerge. First, latent complementarity is ubiquitous: oracle gain is positive in 100% of subsets, yet simple voting beats the strongest member in only 9.98% of all canonical size-3 subsets (18.71% with held-out best selection); the pooled size-2-4 rate is 1.27%, partly reflecting deterministic even-size voting behavior. Second, a joint-correctness proxy (strict diversity) is nearly collinear with one minus mean accuracy (size-3 Spearman rho = +0.991 / +0.988); raw diversity-gain associations are strongly capability-entangled and, with one exception, unstable under control. Third, three linear contingency-table statistics are algebraically non-separable; after capability control, the empirically stable remainder is a modest residual pairwise co-failure association in which more shared error corresponds to lower gain. This direction is robust, but its magnitude is configuration-dependent. Joint rawspace linear regressions treating strict diversity, disagreement, and double-fault as independent predictors are rank-deficient by construction.

cs.CL↗

arXiv2026

LLM-as-a-Judge Scores Are Unreliable Optimization Signals in Closed-Loop Table Recognition

LLM-as-a-judge is widely used to provide feedback and selection signals in closedloop regeneration, but this use remains insufficiently validated. We study it in table recognition, where deterministic TEDS evaluation provides a controlled testbed, using FinTabNet and OmniDocBench. Three findings emerge. First, judge signals were weak on both datasets: scores frequently tied, rankings were not reproducible, and no tested judge score policy, whether selecting among candidates or accepting revisions under a conservative score margin, improved on the first output on both datasets. Iteration produced better candidates, but the judge recovered them at most partially on one dataset and not at all on the other. Second, severe losses occurred even without specific judge feedback, supporting target-preservation failure under unconstrained regeneration as a proximate mechanism. Third, a structure-preserving instruction reduced the severe-loss rate, significantly on FinTabNet and directionally on OmniDocBench, but produced no improvement, and in an exploratory 2x2 analysis this protection was not stably observed when judge feedback was retained. These results do not dispute the value of LLMs as evaluators, but show that the tested reference-free judge signals were too weak and unstable to drive candidate selection in this setup, and that evaluation-style evidence alone was insufficient to establish closed-loop optimization utility. Iterative refinement requires, at minimum, a verification signal that deterministically detects structural change, rather than judge scores alone.

cs.CL↗

arXiv2026

Understanding Schedule-Free Methods in Nonconvex Optimization: Rate Guarantees and Escaping Saddles

Schedule-Free methods have attracted growing interest for alleviating the burden of designing and tuning a learning rate scheduler, while matching and sometimes even outperforming optimizers with tuned schedulers. Despite their strong empirical results, their convergence theory in nonconvex optimization, where modern machine learning objectives typically arise, has remained largely unexplored. In this paper, we provide worst-case analyses of Schedule-Free gradient descent and Schedule-Free stochastic gradient descent, in their standard form and without auxiliary modifications or restrictive conditions, for smooth but possibly nonconvex objectives. Based on a Lyapunov analysis derived from the continuous-time limiting ordinary differential equation associated with these methods, we show that Schedule-Free gradient descent and Schedule-Free stochastic gradient descent achieve the optimal worst-case convergence rates attainable among first-order methods. We further formulate Schedule-Free gradient descent as a nonautonomous dynamical system and prove strict-saddle avoidance under an arbitrarily small one-time perturbation. These theoretical results provide a better understanding of the strong performance that Schedule-Free methods demonstrate.

cs.LG↗

arXiv2026

A Kernel Fisher Discriminant Analysis-Based Tree Ensemble Classifier: KFDA Forest

In general, an ensemble classifier is more accurate than a single classifier. In this study, we propose an ensemble classifier called the kernel Fisher discriminant analysis forest (KFDA Forest), which is a tree-based ensemble method that applies KFDA. To promote diversity, bootstrap is used, and variable sets are randomly divided into K subsets. KFDA is performed on each subset to increase classification accuracy. KFDA maximizes the distance between classes while minimizing the distance within classes. KFDA can also be applied to classification problems in a nonlinear data structure using the kernel trick because it can transform the input space into a kernel feature space, commonly named a rotation, rather than performing a dimensionality reduction. Because new feature axes and KFDA projections are parallel, decision trees are used as a base classifier. To compare the proposed method with existing ensemble methods, we apply these to real datasets from the UCI and KEEL repositories.

cs.LG↗

arXiv2026

Characterization of Multi-Model Agentic AI Systems on General Tasks via Trace-Driven Simulation

Agentic AI completes tasks through iterative planning, tool use, and reasoning based on observed outcomes. Despite its popularity, its system-level behavior remains poorly understood, particularly for complex datasets and agent architectures-owing to highly non-deterministic execution, prohibitive evaluation costs, and limited visibility into proprietary models. This paper presents GAIATrace, the first token-level trace dataset of two state-of-the-art agentic systems (MiroThinker and OWL) running GAIA, a benchmark composed of a heterogeneous mix of general-purpose tasks. Unlike prior trace datasets, GAIATrace captures full reasoning tokens, task-level structures, and activities of every major participating LLMs, enabling in-depth systems research. Complementing the dataset, we present Vidur-Agent, a trace-driven simulator that can replay GAIATrace to perform reproducible, low-cost system evaluation across diverse simulated environments. Using both artifacts, we characterize how modern agentic systems handle general tasks and how various system design choices shape their behavior, yielding several unique findings.

cs.AI↗

arXiv2026

MahaVar: OOD Detection via Class-wise Mahalanobis Distance Variance under Neural Collapse

Out-of-distribution (OOD) detection is a critical component for ensuring the reliability of deep neural networks in safety-critical applications. In this work, we present a key empirical observation: for in-distribution (ID) samples, class-wise Mahalanobis distances exhibit a pronounced sharp minimum structure, where the distance to the nearest class is small while distances to all other classes remain large, resulting in high variance across classes. In contrast, OOD samples tend to exhibit a less pronounced sharp minimum structure, producing comparatively lower variance across classes. We further provide a theoretical analysis grounding this observation in Neural Collapse geometry: under relaxed Neural Collapse assumptions on within-class compactness and inter-class separation, ID samples are shown to structurally exhibit high class-wise distance variance, offering a theoretical basis for its use as an OOD score. Motivated by this observation and its theoretical backing, we propose MahaVar, a simple and effective post-hoc OOD detector that augments the Mahalanobis distance with a class-wise distance variance term. Following the OpenOOD v1.5 benchmark protocol, MahaVar achieves state-of-the-art performance on CIFAR-100 and ImageNet, with consistent improvements in both AUROC and FPR@95 over existing Mahalanobis-based methods across all benchmarks.

cs.LG↗

arXiv2026

PhysHanDI: Physics-Based Reconstruction of Hand-Deformable Object Interactions

While existing methods for reconstructing hand-object interactions have made impressive progress, they either focus on rigid or part-wise rigid objects-limiting their ability to model real-world objects (e.g., cloth, stuffed animals) that exhibit highly non-rigid deformations-or model deformable objects without full 3D hand reconstruction. To bridge this gap, we present PhysHanDI (Physics-based Reconstruction of Hand and Deformable Object Interactions), a framework that enables full 3D reconstruction of both interacting hands and non-rigid objects. Our key idea is to physically simulate object deformations driven by forces induced from densely reconstructed 3D hand motions, ensuring that the reconstructed object dynamics are both physically plausible and coherent with the interacting hand movements. Furthermore, we demonstrate that such simulation of object deformations can, in turn, refine and improve hand reconstruction via inverse physics. In experiments, PhysHanDI outperforms the state-of-the-art baseline across reconstruction and future prediction.

cs.CV↗

arXiv2026

Demonstration of High-Performance Ultra-Wide Bandgap SrSnO$_3$ Top-Gated MOSFETs

We report the demonstration of high-performance top-gated metal-oxide-semiconductor field-effect transistors (MOSFETs) based on the ultra-wide bandgap perovskite oxide SrSnO$_3$ (SSO). Using hybrid molecular beam epitaxy-grown SSO channels and ALD-deposited HfO$_2$ gate dielectrics, the devices exhibit field-effect mobility exceeding 65 cm$^2$/V$\cdot$s, an on-state current up to 194 mA/mm, an on/off current ratio above $10^8$, and a contact resistance of 0.66 $\Omega\cdot$mm. The devices also show a near-ideal subthreshold slope of 68 mV/dec and negligible hysteresis, indicating a high-quality dielectric/semiconductor interface. These results establish SrSnO$_3$ as a promising ultra-wide bandgap oxide semiconductor platform for high-performance power electronic applications.

cond-mat.mtrl-sci↗

arXiv2026

Mitigating the Likelihood Paradox in Flow-based OOD Detection via Entropy Manipulation

Deep generative models that can tractably compute input likelihoods, including normalizing flows, often assign unexpectedly high likelihoods to out-of-distribution (OOD) inputs. We mitigate this likelihood paradox by manipulating input entropy based on semantic similarity, applying stronger perturbations to inputs that are less similar to an in-distribution memory bank. We provide a theoretical analysis showing that entropy control increases the expected log-likelihood gap between in-distribution and OOD samples in favor of the in-distribution, and we explain why the procedure works without any additional training of the density model. We then evaluate our method against likelihood-based OOD detectors on standard benchmarks and find consistent AUROC improvements over baselines, supporting our explanation.

cs.LG↗

arXiv2026

Why the Counterintuitive Phenomenon of Likelihood Rarely Appears in Tabular Anomaly Detection with Deep Generative Models?

Deep generative models with tractable and analytically computable likelihoods, exemplified by normalizing flows, offer an effective basis for anomaly detection through likelihood-based scoring. We demonstrate that, unlike in the image domain where deep generative models frequently assign higher likelihoods to anomalous data, such counterintuitive behavior occurs far less often in tabular settings. We first introduce a domain-agnostic formulation that enables consistent detection and evaluation of the counterintuitive phenomenon, addressing the absence of precise definition. Through extensive experiments on 47 tabular datasets and 10 CV/NLP embedding datasets in ADBench, benchmarked against 13 baseline models, we demonstrate that the phenomenon, as defined, is consistently rare in general tabular data. We further investigate this phenomenon from both theoretical and empirical perspectives, focusing on the roles of data dimensionality and difference in feature correlation. Our results suggest that likelihood-only detection with normalizing flows offers a practical and reliable approach for anomaly detection in tabular domains.

cs.LG↗

arXiv2025

Comparison between first-principles supercell calculations of polarons and the ab initio polaron equations

Polarons are composite quasiparticles formed by excess charges and the accompanying lattice distortions in solids, and play a critical role in transport, optical, and catalytic properties of semiconductors and insulators. The standard approach for calculating polarons from first principles relies on density functional theory and periodic supercells. An alternative approach consists of recasting the calculation of polaron wavefunction, lattice distortion, and energy as a coupled nonlinear eigenvalue problem, using the band structure, phonon dispersions, and the electron-phonon matrix elements as obtained from density functional perturbation theory. Here, we revisit the formal connection between these two approaches, with an emphasis on the handling of self-interaction correction, and we establish a compact formal link between them. We perform a quantitative comparison of these methods for the case of small polarons in the prototypical insulators TiO2, MgO, and LiF. We find that the polaron wavefunctions and lattice distortions obtained from these methods are nearly indistinguishable in all cases, and the formation energies are in good (TiO2) to fair (MgO) agreement. We show that the residual deviations can be ascribed to the neglect of higher-order electron-phonon couplings in the density functional perturbation theory approach.

cond-mat.mtrl-sci↗

arXiv2025

Cocoon: A System Architecture for Differentially Private Training with Correlated Noises

Machine learning (ML) models memorize and leak training data, causing serious privacy issues to data owners. Training algorithms with differential privacy (DP), such as DP-SGD, have been gaining attention as a solution. However, DP-SGD adds a noise at each training iteration, which degrades the accuracy of the trained model. To improve accuracy, a new family of approaches adds carefully designed correlated noises, so that noises cancel out each other across iterations. We performed an extensive characterization study of these new mechanisms, for the first time to the best of our knowledge, and show they incur non-negligible overheads when the model is large or uses large embedding tables. Motivated by the analysis, we propose Cocoon, a hardware-software co-designed framework for efficient training with correlated noises. Cocoon accelerates models with embedding tables through pre-computing and storing correlated noises in a coalesced format (Cocoon-Emb), and supports large models through a custom near-memory processing device (Cocoon-NMP). On a real system with an FPGA-based NMP device prototype, Cocoon improves the performance by 2.33-10.82x(Cocoon-Emb) and 1.55-3.06x (Cocoon-NMP).

cs.AR↗

arXiv2025

LieHMR: Autoregressive Human Mesh Recovery with $SO(3)$ Diffusion

We tackle the problem of Human Mesh Recovery (HMR) from a single RGB image, formulating it as an image-conditioned human pose and shape generation. While recovering 3D human pose from 2D observations is inherently ambiguous, most existing approaches have regressed a single deterministic output. Probabilistic methods attempt to address this by generating multiple plausible outputs to model the ambiguity. However, these methods often exhibit a trade-off between accuracy and sample diversity, and their single predictions are not competitive with state-of-the-art deterministic models. To overcome these limitations, we propose a novel approach that models well-aligned distribution to 2D observations. In particular, we introduce $SO(3)$ diffusion model, which generates the distribution of pose parameters represented as 3D rotations unconditional and conditional to image observations via conditioning dropout. Our model learns the hierarchical structure of human body joints using the transformer. Instead of using transformer as a denoising model, the time-independent transformer extracts latent vectors for the joints and a small MLP-based denoising model learns the per-joint distribution conditioned on the latent vector. We experimentally demonstrate and analyze that our model predicts accurate pose probability distribution effectively.

cs.CV↗

arXiv2025

PARTE: Part-Guided Texturing for 3D Human Reconstruction from a Single Image

The misaligned human texture across different human parts is one of the main limitations of existing 3D human reconstruction methods. Each human part, such as a jacket or pants, should maintain a distinct texture without blending into others. The structural coherence of human parts serves as a crucial cue to infer human textures in the invisible regions of a single image. However, most existing 3D human reconstruction methods do not explicitly exploit such part segmentation priors, leading to misaligned textures in their reconstructions. In this regard, we present PARTE, which utilizes 3D human part information as a key guide to reconstruct 3D human textures. Our framework comprises two core components. First, to infer 3D human part information from a single image, we propose a 3D part segmentation module (PartSegmenter) that initially reconstructs a textureless human surface and predicts human part labels based on the textureless surface. Second, to incorporate part information into texture reconstruction, we introduce a part-guided texturing module (PartTexturer), which acquires prior knowledge from a pre-trained image generation network on texture alignment of human parts. Extensive experiments demonstrate that our framework achieves state-of-the-art quality in 3D human reconstruction. The project page is available at https://hygenie1228.github.io/PARTE/.

cs.CV↗

arXiv2025

High-Performance Ultra-Wide-Bandgap CaSnO3 Metal-Oxide-Semiconductor Field-Effect Transistors

The increasing demand for high-voltage and high-power electronic applications has intensified the search for novel ultrawide bandgap (UWB) semiconductors. Alkaline earth stannates possess wide band gaps and exhibit the highest room-temperature electron mobilities among all perovskite oxides. Among this family, Calcium stannate (CaSnO3) has the largest band gap of ~4.7 eV, holding great promise for high-power applications. However, the demonstration of CaSnO3 power electronic devices is so far limited. In this work, high-performance metal-oxide-semiconductor field-effect transistor (MOSFET) devices based on La-doped CaSnO3 are demonstrated for the first time. The MOSFETs exhibit an on/off ratio exceeding 10^8, along with field-effect mobility of 8.4 cm2 V-1 s-1 and on-state current of 30 mA mm-1. The high performance of the CaSnO3 MOSFET devices can be ascribed to the excellent metal-to-semiconductor contact resistance of 0.73 k{\Omega}{\mu}m. The devices also show great potential for harsh environment operations, as high-temperature operations up to 400 K have been demonstrated. An off-state breakdown voltage of 1660 V is achieved, with a breakdown field of ~8.3 MV cm-1 among the highest reported for all UWB semiconductors. This work represents significant progress toward realizing the practical application of CaSnO3 in future high-voltage power electronic technologies.

cond-mat.mtrl-sci↗

arXiv2025

DeClotH: Decomposable 3D Cloth and Human Body Reconstruction from a Single Image

Most existing methods of 3D clothed human reconstruction from a single image treat the clothed human as a single object without distinguishing between cloth and human body. In this regard, we present DeClotH, which separately reconstructs 3D cloth and human body from a single image. This task remains largely unexplored due to the extreme occlusion between cloth and the human body, making it challenging to infer accurate geometries and textures. Moreover, while recent 3D human reconstruction methods have achieved impressive results using text-to-image diffusion models, directly applying such an approach to this problem often leads to incorrect guidance, particularly in reconstructing 3D cloth. To address these challenges, we propose two core designs in our framework. First, to alleviate the occlusion issue, we leverage 3D template models of cloth and human body as regularizations, which provide strong geometric priors to prevent erroneous reconstruction by the occlusion. Second, we introduce a cloth diffusion model specifically designed to provide contextual information about cloth appearance, thereby enhancing the reconstruction of 3D cloth. Qualitative and quantitative experiments demonstrate that our proposed approach is highly effective in reconstructing both 3D cloth and the human body. More qualitative results are provided at https://hygenie1228.github.io/DeClotH/.

cs.CV↗

arXiv2025

NeuJeans: Private Neural Network Inference with Joint Optimization of Convolution and FHE Bootstrapping

Fully homomorphic encryption (FHE) is a promising cryptographic primitive for realizing private neural network inference (PI) services by allowing a client to fully offload the inference task to a cloud server while keeping the client data oblivious to the server. This work proposes NeuJeans, an FHE-based solution for the PI of deep convolutional neural networks (CNNs). NeuJeans tackles the critical problem of the enormous computational cost for the FHE evaluation of CNNs. We introduce a novel encoding method called Coefficients-in-Slot (CinS) encoding, which enables multiple convolutions in one HE multiplication without costly slot permutations. We further observe that CinS encoding is obtained by conducting the first several steps of the Discrete Fourier Transform (DFT) on a ciphertext in conventional Slot encoding. This property enables us to save the conversion between CinS and Slot encodings as bootstrapping a ciphertext starts with DFT. Exploiting this, we devise optimized execution flows for various two-dimensional convolution (conv2d) operations and apply them to end-to-end CNN implementations. NeuJeans accelerates the performance of conv2d-activation sequences by up to 5.68 times compared to state-of-the-art FHE-based PI work and performs the PI of a CNN at the scale of ImageNet within a mere few seconds.

cs.CR↗