arXiv subjects

Donghun Kim

Publications and source records attributed to Donghun Kim.

17 recordsLinked to original sources

arXiv2026

Do more heads imply better performance? An empirical study of team thought leaders' impact on scientific team performance

Thought leadership plays a crucial role in boosting team performance; thus, teams with more thought leaders may perform better. However, the impact of the number of thought leaders on team performance in a scientific context remains understudied. In this study, we consider the authors of a publication as a scientific team and define authors responsible for conceptual tasks, such as conceived and designed the experiments in the PLOS contribution statement classification system, as thought leaders. Leveraging more than 140,000 papers from PLOS journals, we examine the relationship between the number of thought leaders and two aspects of team performance, namely team impact and team disruptiveness, from both correlational and causal perspectives. The results show that (1) an inverted U-shaped relationship exists between the number of thought leaders and team impact, and (2) teams with more thought leaders tend to produce less disruptive ideas. We also explore how international collaboration, team size, and gender diversity interact with the number of thought leaders in shaping team performance, and find that (3) international collaboration improves team impact but lowers the disruptiveness of team outputs. This study advances scholarly understanding of thought leadership in scientific teams and provides valuable insights for policymakers and team managers.

cs.CY↗

arXiv2026

Tensorized Radiative Heat Transfer for a Scalable and Calibrated Building Energy Simulator

Accurate building energy simulation is essential for developing advanced control strategies that enable demand flexibility and grid responsiveness. The Smart Buildings Control Suite (sbsim) offers a lightweight, scalable, and data-calibrated simulation environment based on a tensorized finite difference model. Previous work extended sbsim to include interior long-wave radiative heat exchange between indoor surfaces. However, a complete thermal model must also account for exterior radiative processes, including long-wave radiation exchange with the sky and surroundings, as well as short-wave solar radiation incident on building surfaces. This paper presents a comprehensive radiative heat transfer implementation for sbsim that integrates both interior and exterior radiation mechanisms. Our primary contribution is the development and integration of a fully tensorized exterior radiation module that captures sky and ground long-wave exchange as well as solar heat gains through opaque and transparent surfaces. By formulating these processes as tensor operations compatible with the existing framework, we preserve the computational efficiency necessary for reinforcement learning applications. We validate our implementation against established simulation tools and demonstrate improved prediction accuracy for surface temperatures and building thermal loads. This enhancement significantly increases the physical fidelity of sbsim, enabling more realistic training environments for building energy optimization and control.

eess.SY↗

arXiv2025

The Effect of Gender Diversity on Scientific Team Impact: A Team Roles Perspective

The influence of gender diversity on the success of scientific teams is of great interest to academia. However, prior findings remain inconsistent, and most studies operationalize diversity in aggregate terms, overlooking internal role differentiation. This limitation obscures a more nuanced understanding of how gender diversity shapes team impact. In particular, the effect of gender diversity across different team roles remains poorly understood. To this end, we define a scientific team as all coauthors of a paper and measure team impact through five-year citation counts. Using author contribution statements, we classified members into leadership and support roles. Drawing on more than 130,000 papers from PLOS journals, most of which are in biomedical-related disciplines, we employed multivariable regression to examine the association between gender diversity in these roles and team impact. Furthermore, we apply a threshold regression model to investigate how team size moderates this relationship. The results show that (1) the relationship between gender diversity and team impact follows an inverted U-shape for both leadership and support groups; (2) teams with an all-female leadership group and an all-male support group achieve higher impact than other team types. Interestingly, (3) the effect of leadership-group gender diversity is significantly negative for small teams but becomes positive and statistically insignificant in large teams. In contrast, the estimates for support-group gender diversity remain significant and positive, regardless of team size.

cs.CL↗

arXiv2025

Hybrid modeling approach for better identification of building thermal network model and improved prediction

The gray-box modeling approach, which uses a semi-physical thermal network model, has been widely used in building prediction applications, such as model predictive control (MPC). However, unmeasured disturbances, such as occupants, lighting, and in/exfiltration loads, make it challenging to apply this approach to practical buildings. In this study, we propose a hybrid modeling approach that integrates the gray-box model with a model for unmeasured disturbance. After reviewing several system identification approaches, we systematically designed the unmeasured disturbance model with a model selection process based on statistical tests to make it robust. We generated data based on the building model calibrated by real operational data and then trained the hybrid model for two different weather conditions. The Hybrid model approach demonstrates the reduction of RMSE approximately 0.2-0.9C and 0.3-2C on 1-day ahead temperature prediction compared to the Conventional approach for mild (Berkeley, CA) and cold (Chicago, IL) climates, respectively. In addition, this approach was applied for experimental data obtained from the laboratory building to be used for the MPC application, showing superior prediction performances.

eess.SY↗

arXiv2024

MaTableGPT: GPT-based Table Data Extractor from Materials Science Literature

Efficiently extracting data from tables in the scientific literature is pivotal for building large-scale databases. However, the tables reported in materials science papers exist in highly diverse forms; thus, rule-based extractions are an ineffective approach. To overcome this challenge, we present MaTableGPT, which is a GPT-based table data extractor from the materials science literature. MaTableGPT features key strategies of table data representation and table splitting for better GPT comprehension and filtering hallucinated information through follow-up questions. When applied to a vast volume of water splitting catalysis literature, MaTableGPT achieved an extraction accuracy (total F1 score) of up to 96.8%. Through comprehensive evaluations of the GPT usage cost, labeling cost, and extraction accuracy for the learning methods of zero-shot, few-shot and fine-tuning, we present a Pareto-front mapping where the few-shot learning method was found to be the most balanced solution owing to both its high extraction accuracy (total F1 score>95%) and low cost (GPT usage cost of 5.97 US dollars and labeling cost of 10 I/O paired examples). The statistical analyses conducted on the database generated by MaTableGPT revealed valuable insights into the distribution of the overpotential and elemental utilization across the reported catalysts in the water splitting literature.

cs.CL↗

arXiv2024

ContextMix: A context-aware data augmentation method for industrial visual inspection systems

While deep neural networks have achieved remarkable performance, data augmentation has emerged as a crucial strategy to mitigate overfitting and enhance network performance. These techniques hold particular significance in industrial manufacturing contexts. Recently, image mixing-based methods have been introduced, exhibiting improved performance on public benchmark datasets. However, their application to industrial tasks remains challenging. The manufacturing environment generates massive amounts of unlabeled data on a daily basis, with only a few instances of abnormal data occurrences. This leads to severe data imbalance. Thus, creating well-balanced datasets is not straightforward due to the high costs associated with labeling. Nonetheless, this is a crucial step for enhancing productivity. For this reason, we introduce ContextMix, a method tailored for industrial applications and benchmark datasets. ContextMix generates novel data by resizing entire images and integrating them into other images within the batch. This approach enables our method to learn discriminative features based on varying sizes from resized images and train informative secondary features for object recognition using occluded images. With the minimal additional computation cost of image resizing, ContextMix enhances performance compared to existing augmentation techniques. We evaluate its effectiveness across classification, detection, and segmentation tasks using various network architectures on public benchmark datasets. Our proposed method demonstrates improved results across a range of robustness tasks. Its efficacy in real industrial environments is particularly noteworthy, as demonstrated using the passive component dataset.

cs.CV↗

arXiv2023

Robustness of SAM: Segment Anything Under Corruptions and Beyond

Segment anything model (SAM), as the name suggests, is claimed to be capable of cutting out any object and demonstrates impressive zero-shot transfer performance with the guidance of prompts. However, there is currently a lack of comprehensive evaluation regarding its robustness under various corruptions. Understanding the robustness of SAM across different corruption scenarios is crucial for its real-world deployment. Prior works show that SAM is biased towards texture (style) rather than shape, motivated by which we start by investigating its robustness against style transfer, which is synthetic corruption. Following by interpreting the effects of synthetic corruption as style changes, we proceed to conduct a comprehensive evaluation for its robustness against 15 types of common corruption. These corruptions mainly fall into categories such as digital, noise, weather, and blur, and within each corruption category, we explore 5 severity levels to simulate real-world corruption scenarios. Beyond the corruptions, we further assess the robustness of SAM against local occlusion and local adversarial patch attacks. To the best of our knowledge, our work is the first of its kind to evaluate the robustness of SAM under style change, local occlusion, and local adversarial patch attacks. Given that patch attacks visible to human eyes are easily detectable, we further assess its robustness against global adversarial attacks that are imperceptible to human eyes. Overall, this work provides a comprehensive empirical study of the robustness of SAM, evaluating its performance under various corruptions and extending the assessment to critical aspects such as local occlusion, local adversarial patch attacks, and global adversarial attacks. These evaluations yield valuable insights into the practical applicability and effectiveness of SAM in addressing real-world challenges.

cs.CV↗

arXiv2023

Bespoke Nanoparticle Synthesis and Chemical Knowledge Discovery Via Autonomous Experimentations

The optimization of nanomaterial synthesis using numerous synthetic variables is considered to be extremely laborious task because the conventional combinatorial explorations are prohibitively expensive. In this work, we report an autonomous experimentation platform developed for the bespoke design of nanoparticles (NPs) with targeted optical properties. This platform operates in a closed-loop manner between a batch synthesis module of NPs and a UV- Vis spectroscopy module, based on the feedback of the AI optimization modeling. With silver (Ag) NPs as a representative example, we demonstrate that the Bayesian optimizer implemented with the early stopping criterion can efficiently produce Ag NPs precisely possessing the desired absorption spectra within only 200 iterations (when optimizing among five synthetic reagents). In addition to the outstanding material developmental efficiency, the analysis of synthetic variables further reveals a novel chemistry involving the effects of citrate in Ag NP synthesis. The amount of citrate is a key to controlling the competitions between spherical and plate-shaped NPs and, as a result, affects the shapes of the absorption spectra as well. Our study highlights both capabilities of the platform to enhance search efficiencies and to provide a novel chemical knowledge by analyzing datasets accumulated from the autonomous experimentations.

physics.chem-ph↗

arXiv2023

Attack-SAM: Towards Attacking Segment Anything Model With Adversarial Examples

Segment Anything Model (SAM) has attracted significant attention recently, due to its impressive performance on various downstream tasks in a zero-short manner. Computer vision (CV) area might follow the natural language processing (NLP) area to embark on a path from task-specific vision models toward foundation models. However, deep vision models are widely recognized as vulnerable to adversarial examples, which fool the model to make wrong predictions with imperceptible perturbation. Such vulnerability to adversarial attacks causes serious concerns when applying deep models to security-sensitive applications. Therefore, it is critical to know whether the vision foundation model SAM can also be fooled by adversarial attacks. To the best of our knowledge, our work is the first of its kind to conduct a comprehensive investigation on how to attack SAM with adversarial examples. With the basic attack goal set to mask removal, we investigate the adversarial robustness of SAM in the full white-box setting and transfer-based black-box settings. Beyond the basic goal of mask removal, we further investigate and find that it is possible to generate any desired mask by the adversarial attack.

cs.CV↗

arXiv2022

Machine vision for vial positioning detection toward the safe automation of material synthesis

Although robot-based automation in chemistry laboratories can accelerate the material development process, surveillance-free environments may lead to dangerous accidents primarily due to machine control errors. Object detection techniques can play vital roles in addressing these safety issues; however, state-of-the-art detectors, including single-shot detector (SSD) models, suffer from insufficient accuracy in environments involving complex and noisy scenes. With the aim of improving safety in a surveillance-free laboratory, we report a novel deep learning (DL)-based object detector, namely, DenseSSD. For the foremost and frequent problem of detecting vial positions, DenseSSD achieved a mean average precision (mAP) over 95% based on a complex dataset involving both empty and solution-filled vials, greatly exceeding those of conventional detectors; such high precision is critical to minimizing failure-induced accidents. Additionally, DenseSSD was observed to be highly insensitive to the environmental changes, maintaining its high precision under the variations of solution colors or testing view angles. The robustness of DenseSSD would allow the utilized equipment settings to be more flexible. This work demonstrates that DenseSSD is useful for enhancing safety in an automated material synthesis environment, and it can be extended to various applications where high detection accuracy and speed are both needed.

cs.CV↗

arXiv2022

Predicting failure characteristics of structural materials via deep learning based on nondestructive void topology

Accurate predictions of the failure progression of structural materials is critical for preventing failure-induced accidents. Despite considerable mechanics modeling-based efforts, accurate prediction remains a challenging task in real-world environments due to unexpected damage factors and defect evolutions. Here, we report a novel method for predicting material failure characteristics that uniquely combines nondestructive X-ray computed tomography (X-CT), persistent homology (PH), and deep multimodal learning (DML). The combined method exploits the microstructural defect state at the time of material examination as an input, and outputs the failure-related properties. Our method is demonstrated to be effective using two types of fracture datasets (tensile and fatigue datasets) with ferritic low alloy steel as a representative structural material. The method achieves a mean absolute error (MAE) of 0.09 in predicting the local strain with the tensile dataset and an MAE of 0.14 in predicting the fracture progress with the fatigue dataset. These high accuracies are mainly due to PH processing of the X-CT images, which transforms complex and noisy three-dimensional X-CT images into compact two-dimensional persistence diagrams that preserve key topological features such as the internal void size, density, and distribution. The combined PH and DML processing of 3D X-CT data is our unique approach enabling reliable failure predictions at the time of material examination based on void topology progressions, and the method can be extended to various nondestructive failure tests for practical use.

cond-mat.mtrl-sci↗

arXiv2020

High-Throughput Computational-Experimental Screening Protocol for the Discovery of Bimetallic Catalysts

For decades of catalysis research, the d-band center theory that correlates the d-band center and the adsorbate binding energy has successfully enabled the accelerated discovery of novel catalyst materials. Recent studies indicate that, on top of the d-band center value, the full consideration of the d-band shapes describing higher moments of the d-band as well as sp-band properties can help better capturing surface reactivity. However, the density-of-states (DOS) patterns themselves have never been used as a descriptor in combined computational-experimental studies. Here, we propose the full DOS patterns as a key descriptor in high-throughput screening protocols, and prove its effectiveness. For the hydrogen peroxide (H2O2) synthesis as our demo catalytic reaction, the present study focuses on discovering bimetallic catalysts that can replace the prototypic palladium (Pd) one. Through a series of screening processes based on DOS pattern similarities (evaluated using first-principles calculations) and synthetic feasibility, 9 candidates are finally proposed out of 4,350 bimetallic alloy, which then are expected to have a catalytic performance comparable to that of Pd. The subsequent experimental tests demonstrate that 4 bimetallic catalysts (Ni61Pt39, Au51Pd49, Pt52Pd48, Pd52Ni48) indeed exhibit the catalytic properties comparable to those of Pd. Moreover, we discovered a novel bimetallic (Ni-Pt) catalyst, which has not yet been reported for H2O2 direct synthesis. In particular, Ni61Pt39 outperforms the prototypical Pd catalyst for the chemical reaction and exhibits a 9.5-fold enhancement in cost-normalized productivity. This protocol provides a new opportunity for the catalyst discovery for the replacement or reduction in use of the platinum-group metals.

cond-mat.mtrl-sci↗

arXiv2020

Accelerated Mapping of Electronic Density of States Patterns of Metallic Nanoparticles via Machine-Learning

Within first-principles density functional theory (DFT) frameworks, accurate but fast prediction of electronic structures of nanoparticles (NPs) remains challenging. Herein, we propose a machine-learning architecture to rapidly but reasonably predict electronic density of states (DOS) patterns of metallic NPs via a combination of principal component analysis (PCA) and the crystal graph convolutional neural network (CGCNN). By applying PCA, one can convert a mathematically high-dimensional DOS image to a low-dimensional vector. The CGCNN plays a key role in reflecting the effects of local atomic structures on the DOS patterns of NPs with only a few of material features (e.g., melting temperature, the number of d electrons, and atomic radius) that are easily obtained from a periodic table. The PCA-CGCNN model is applicable for all pure and bimetallic NPs, in which a handful DOS training sets that are easily obtained with the typical DFT method, such as bulk, slab, and small-sized NPs, are considered. Although there is a small loss of accuracy with the PCA-CGCNN method compared to DFT calculations, the prediction speed is much faster than that of DFT methods and is not nearly as affected by the system sizes of NPs. Our approach not only can be immediately applied to predict electronic structures of actual nanometer scaled NPs to be experimentally synthesized, but also be used to explore correlations between atomic structures and other spectrum image data of the materials (e.g., X-ray diffraction, X-ray photoelectron spectroscopy, and Raman spectroscopy).

cond-mat.mtrl-sci↗

arXiv2020

Identification of Crystal Symmetry from Noisy Diffraction Patterns by A Shape Analysis and Deep Learning

The robust and automated determination of crystal symmetry is of utmost importance in material characterization and analysis. Recent studies have shown that deep learning (DL) methods can effectively reveal the correlations between X-ray or electron-beam diffraction patterns and crystal symmetry. Despite their promise, most of these studies have been limited to identifying relatively few classes into which a target material may be grouped. On the other hand, the DL-based identification of crystal symmetry suffers from a drastic drop in accuracy for problems involving classification into tens or hundreds of symmetry classes (e.g., up to 230 space groups), severely limiting its practical usage. Here, we demonstrate that a combined approach of shaping diffraction patterns and implementing them in a multistream DenseNet (MSDN) substantially improves the accuracy of classification. Even with an imbalanced dataset of 108,658 individual crystals sampled from 72 space groups, our model achieves 80.2% space group classification accuracy, outperforming conventional benchmark models by 17-27 percentage points (%p). The enhancement can be largely attributed to the pattern shaping strategy, through which the subtle changes in patterns between symmetrically close crystal systems (e.g., monoclinic vs. orthorhombic or trigonal vs. hexagonal) are well differentiated. We additionally find that the novel MSDN architecture is advantageous for capturing patterns in a richer but less redundant manner relative to conventional convolutional neural networks. The newly proposed protocols in regard to both input descriptor processing and DL architecture enable accurate space group classification and thus improve the practical usage of the DL approach in crystal symmetry identification.

physics.comp-ph↗

arXiv2019

Slab Graph Convolutional Neural Network for Discovery of N2 Electroreduction Catalysts

The catalyst development for N2 electroreduction reaction (NRR) with low onset potential and high Faradaic efficiency is highly desired, but remains challenging. Machine learning (ML) recently emerged as a complementary tool to accelerate material discovery; however a ML model for NRR has yet to be developed. Here, we develop and report slab-graph convolutional neural network (SGCNN), an accurate and flexible ML model that is applicable to catalytic surface reactions. With the self-accumulated database of 2,699 surface calculations, SGCNN predict binding energies, ranging over 8 eV, of five key adsorbates (*H, *N2, *N2H, *NH, *NH2) related to NRR performance with the mean-absolute-error of only 0.23eV. Unlike previously available models, SGCNN avoids using ab initio level inputs, instead is solely based on elemental properties that are all readily available in Periodic-Table-of-Elements; true accelerations can be realized. t-distributed stochastic neighbor embedding (t-SNE) analysis reveals that binary intermetallics of averaged d-electron occupation between 4 and 5 could potentially lower the onset potential in N2 electroreduction.

cond-mat.mtrl-sci↗

arXiv2018

Pattern Learning Electronic Density of States

Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain the DOS despite the considerable computation cost. Herein, we report a fast pattern learning method for predicting the DOS patterns of not only bulk structures but also surface structures in multi-component alloy systems by a principal component analysis. Within this framework, we use only four features to define the composition, atomic structure, and surfaces of alloys, which are the d-orbital occupation ratio, coordination number, mixing factor, and the inverse of miller indices. While the DFT method scales as O(N^3) in which N is the number of electrons in the system size, our pattern learning method can scale as O(1) regardless of N. Furthermore, our method provides a pattern similarity of 91~98% compared to DFT calculations. This reveals that our learning method will be an alternative that can break the trade-off relationship between accuracy and speed that is well known in the field of electronic structure calculations.

cond-mat.mtrl-sci↗

arXiv2017

Electron-Hole Separation in Ferroelectric Oxides for Efficient Photovoltaic Responses

Despite their potential to exceed the theoretical Shockley-Queisser limit, ferroelectric photovoltaics (FPVs) have performed inefficiently due to their extremely low photocurrents. Incorporating Bi2FeCrO6 (BFCO) as the light absorber in FPVs has recently led to impressively high and record photocurrents [Nechache et al. Nature Photon. 2015, 9, 61], reviving the FPV field. However, our understanding of this remarkable phenomenon is far from satisfactory. Here, we use first-principles calculations to determine that such excellent performance mainly lies in the efficient separation of electron-hole (e-h) pairs. We show that photoexcited electrons and holes in BFCO are spatially separated on the Fe and Cr sites, respectively. This separation is much more pronounced in disordered BFCO phases, which show exceptional PV responses. We further set out to design a strategy for next-generation FPVs, not limited to BFCO, by exploring 44 additional Bi-based double-perovskite oxides. We suggest 9 novel active-layer materials that can offer strong e-h separations and a desired band gap energy for application in FPVs. Our work indicates that charge separation is the most important issue to be addressed for FPVs to compete with conventional devices.

cond-mat.mtrl-sci↗