arXiv subjects

Nayoung Kim

Publications and source records attributed to Nayoung Kim.

30 records · Page 2Linked to original sources

arXiv2025

Disk impact on a boiling liquid: Dynamics of the entrapped vapor pocket

Upon the impact of a flat disk on a boiling liquid, i.e., a liquid that is in thermal equilibrium with its own vapor, a thin vapor layer is entrapped under the disk. Due to the tendency of vapor to undergo phase change under pressure variation upon impact, the dynamics of this entrapped vapor pocket are different from those of a non-condensable air pocket. In this work, we experimentally investigate the dynamics of the entrapped vapor pocket, more specifically its time evolution and its subsequent influence on the hydrodynamic loads at different equilibrium ambient temperatures and impact velocities. We find that the retraction of the vapor pocket at high ambient temperature and small impact velocity is slow, occurring from the disk edge, and driven by the dynamic pressure $ρ_{\text{L}}U_0^2$. In contrast, at lower ambient temperatures and large impact velocities, after a short initial stage, the vapor pocket will collapse rapidly due to condensation. This scenario is confirmed by conducting experiments where, by heating the disk, the vapor pocket collapse is observed to slow down. We attribute this to the vaporization of liquid near the three-phase contact line region that frustrates the condensation process and reduces the impact pressure on the disk. The violent collapse of the vapor pocket may impart additional instantaneous momentum, but the overall pressure and force impulses are still found to be closely associated with the liquid added mass. Finally, we found that at a high tilt angle of the disk, the three-phase contact line movement over the disk surface may hinder the proper entrapment and compression of the vapor pocket, which results in a lower central impact pressure as rapid condensation at the central disk region does not occur.

physics.flu-dyn↗

arXiv2025

Mind the Blind Spots: A Focus-Level Evaluation Framework for LLM Reviews

Peer review underpins scientific progress, but it is increasingly strained by reviewer shortages and growing workloads. Large Language Models (LLMs) can automatically draft reviews now, but determining whether LLM-generated reviews are trustworthy requires systematic evaluation. Researchers have evaluated LLM reviews at either surface-level (e.g., BLEU and ROUGE) or content-level (e.g., specificity and factual accuracy). Yet it remains uncertain whether LLM-generated reviews attend to the same critical facets that human experts weigh -- the strengths and weaknesses that ultimately drive an accept-or-reject decision. We introduce a focus-level evaluation framework that operationalizes the focus as a normalized distribution of attention across predefined facets in paper reviews. Based on the framework, we developed an automatic focus-level evaluation pipeline based on two sets of facets: target (e.g., problem, method, and experiment) and aspect (e.g., validity, clarity, and novelty), leveraging 676 paper reviews (https://figshare.com/s/d5adf26c802527dd0f62) from OpenReview that consists of 3,657 strengths and weaknesses identified from human experts. The comparison of focus distributions between LLMs and human experts showed that the off-the-shelf LLMs consistently have a more biased focus towards examining technical validity while significantly overlooking novelty assessment when criticizing papers.

cs.CL↗

arXiv2025

High-order Equivariant Flow Matching for Density Functional Theory Hamiltonian Prediction

Density functional theory (DFT) is a fundamental method for simulating quantum chemical properties, but it remains expensive due to the iterative self-consistent field (SCF) process required to solve the Kohn-Sham equations. Recently, deep learning methods are gaining attention as a way to bypass this step by directly predicting the Hamiltonian. However, they rely on deterministic regression and do not consider the highly structured nature of Hamiltonians. In this work, we propose QHFlow, a high-order equivariant flow matching framework that generates Hamiltonian matrices conditioned on molecular geometry. Flow matching models continuous-time trajectories between simple priors and complex targets, learning the structured distributions over Hamiltonians instead of direct regression. To further incorporate symmetry, we use a neural architecture that predicts SE(3)-equivariant vector fields, improving accuracy and generalization across diverse geometries. To further enhance physical fidelity, we additionally introduce a fine-tuning scheme to align predicted orbital energies with the target. QHFlow achieves state-of-the-art performance, reducing Hamiltonian error by 71% on MD17 and 53% on QH9. Moreover, we further show that QHFlow accelerates the DFT process without trading off the solution quality when initializing SCF iterations with the predicted Hamiltonian, significantly reducing the number of iterations and runtime.

physics.comp-ph↗

arXiv2025

MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks

Metal-organic frameworks (MOFs) are a class of crystalline materials with promising applications in many areas such as carbon capture and drug delivery. In this work, we introduce MOFFlow, the first deep generative model tailored for MOF structure prediction. Existing approaches, including ab initio calculations and even deep generative models, struggle with the complexity of MOF structures due to the large number of atoms in the unit cells. To address this limitation, we propose a novel Riemannian flow matching framework that reduces the dimensionality of the problem by treating the metal nodes and organic linkers as rigid bodies, capitalizing on the inherent modularity of MOFs. By operating in the $SE(3)$ space, MOFFlow effectively captures the roto-translational dynamics of these rigid components in a scalable way. Our experiment demonstrates that MOFFlow accurately predicts MOF structures containing several hundred atoms, significantly outperforming conventional methods and state-of-the-art machine learning baselines while being much faster.

q-bio.BM↗

arXiv2025

PADTHAI-MM: Principles-based Approach for Designing Trustworthy, Human-centered AI using MAST Methodology

Despite an extensive body of literature on trust in technology, designing trustworthy AI systems for high-stakes decision domains remains a significant challenge, further compounded by the lack of actionable design and evaluation tools. The Multisource AI Scorecard Table (MAST) was designed to bridge this gap by offering a systematic, tradecraft-centered approach to evaluating AI-enabled decision support systems. Expanding on MAST, we introduce an iterative design framework called \textit{Principles-based Approach for Designing Trustworthy, Human-centered AI using MAST Methodology} (PADTHAI-MM). We demonstrate this framework in our development of the Reporting Assistant for Defense and Intelligence Tasks (READIT), a research platform that leverages data visualizations and natural language processing-based text analysis, emulating an AI-enabled system supporting intelligence reporting work. To empirically assess the efficacy of MAST on trust in AI, we developed two distinct iterations of READIT for comparison: a High-MAST version, which incorporates AI contextual information and explanations, and a Low-MAST version, akin to a ``black box'' system. This iterative design process, guided by stakeholder feedback and contemporary AI architectures, culminated in a prototype that was evaluated through its use in an intelligence reporting task. We further discuss the potential benefits of employing the MAST-inspired design framework to address context-specific needs. We also explore the relationship between stakeholder evaluators' MAST ratings and three categories of information known to impact trust: \textit{process}, \textit{purpose}, and \textit{performance}. Overall, our study supports the practical benefits and theoretical validity for PADTHAI-MM as a viable method for designing trustable, context-specific AI systems.

cs.CY↗

arXiv2025

Decoupled Sequence and Structure Generation for Realistic Antibody Design

Recently, deep learning has made rapid progress in antibody design, which plays a key role in the advancement of therapeutics. A dominant paradigm is to train a model to jointly generate the antibody sequence and the structure as a candidate. However, the joint generation requires the model to generate both the discrete amino acid categories and the continuous 3D coordinates; this limits the space of possible architectures and may lead to suboptimal performance. In response, we propose an antibody sequence-structure decoupling (ASSD) framework, which separates sequence generation and structure prediction. Although our approach is simple, our idea allows the use of powerful neural architectures and demonstrates notable performance improvements. We also find that the widely used non-autoregressive generators promote sequences with overly repeating tokens. Such sequences are both out-of-distribution and prone to undesirable developability properties that can trigger harmful immune responses in patients. To resolve this, we introduce a composition-based objective that allows an efficient trade-off between high performance and low token repetition. ASSD shows improved performance in various antibody design experiments, while the composition-based objective successfully mitigates token repetition of non-autoregressive models.

q-bio.QM↗

arXiv2024

Robust Stance Detection: Understanding Public Perceptions in Social Media

The abundance of social media data has presented opportunities for accurately determining public and group-specific stances around policy proposals or controversial topics. In contrast with sentiment analysis which focuses on identifying prevailing emotions, stance detection identifies precise positions (i.e., supportive, opposing, neutral) relative to a well-defined topic, such as perceptions toward specific global health interventions during the COVID-19 pandemic. Traditional stance detection models, while effective within their specific domain (e.g., attitudes towards masking protocols during COVID-19), often lag in performance when applied to new domains and topics due to changes in data distribution. This limitation is compounded by the scarcity of domain-specific, labeled datasets, which are expensive and labor-intensive to create. A solution we present in this paper combines counterfactual data augmentation with contrastive learning to enhance the robustness of stance detection across domains and topics of interest. We evaluate the performance of current state-of-the-art stance detection models, including a prompt-optimized large language model, relative to our proposed framework succinctly called STANCE-C3 (domain-adaptive Cross-target STANCE detection via Contrastive learning and Counterfactual generation). Empirical evaluations demonstrate STANCE-C3's consistent improvements over the baseline models with respect to accuracy across domains and varying focal topics. Despite the increasing prevalence of general-purpose models such as generative AI, specialized models such as STANCE-C3 provide utility in safety-critical domains wherein precision is highly valued, especially when a nuanced understanding of the concerns of different population segments could result in crafting more impactful public policies.

cs.CL↗

arXiv2023

Evaluating Trustworthiness of AI-Enabled Decision Support Systems: Validation of the Multisource AI Scorecard Table (MAST)

The Multisource AI Scorecard Table (MAST) is a checklist tool based on analytic tradecraft standards to inform the design and evaluation of trustworthy AI systems. In this study, we evaluate whether MAST is associated with people's trust perceptions in AI-enabled decision support systems (AI-DSSs). Evaluating trust in AI-DSSs poses challenges to researchers and practitioners. These challenges include identifying the components, capabilities, and potential of these systems, many of which are based on the complex deep learning algorithms that drive DSS performance and preclude complete manual inspection. We developed two interactive, AI-DSS test environments using the MAST criteria. One emulated an identity verification task in security screening, and another emulated a text summarization system to aid in an investigative reporting task. Each test environment had one version designed to match low-MAST ratings, and another designed to match high-MAST ratings, with the hypothesis that MAST ratings would be positively related to the trust ratings of these systems. A total of 177 subject matter experts were recruited to interact with and evaluate these systems. Results generally show higher MAST ratings for the high-MAST conditions compared to the low-MAST groups, and that measures of trust perception are highly correlated with the MAST ratings. We conclude that MAST can be a useful tool for designing and evaluating systems that will engender high trust perceptions, including AI-DSS that may be used to support visual screening and text summarization tasks. However, higher MAST ratings may not translate to higher joint performance.

cs.CY↗

arXiv2023

Autothermotaxis of volatile drops

When a drop of a volatile liquid is deposited on a uniformly heated wettable, thermally conducting substrate, one expects to see it spread into a thin film and evaporate. Contrary to this intuition, due to thermal Marangoni contraction the deposited drop contracts into a spherical-cap-shaped puddle, with a finite apparent contact angle. Strikingly, this contracted droplet, above a threshold temperature, well below the boiling point of the liquid, starts to spontaneously move on the substrate in an apparently erratic way. We describe and quantify this self-propulsion of the volatile drop. It arises due to spontaneous symmetry breaking of thermal-Marangoni convection, which is induced by the non-uniform evaporation of the droplet. Using infra-red imaging, we reveal the characteristic interfacial flow patterns associated with the Marangoni convection in the evaporating drop. A scaling relation describes the correlation between the moving velocity of the drop and the apparent contact angle, both of which increase with the substrate temperature.

physics.flu-dyn↗

arXiv2022

Universal metasurfaces for complete linear control of coherent light transmission

Recent advances in metasurfaces and optical nanostructures have enabled complex control of incident light with optically thin devices. However, it has thus far been unclear whether it is possible to achieve complete linear control of coherent light transmission, i.e., independent control of polarization, amplitude, and phase for both input polarization states, with just a single, thin nanostructure array. Here we prove that it is possible and propose a universal metasurface, a bilayer array of high-index elliptic cylinders, that possesses a complete degree of optical freedom with fully designable chirality and anisotropy. We mathematically show the completeness of achievable light control with corresponding Jones matrices, experimentally demonstrate new types of three-dimensional holographic schemes that were formerly impossible, and present a systematic way of realizing any input-state-sensitive vector linear optical device. Our results unlock previously inaccessible degrees of freedom in light transmission control.

physics.optics↗

arXiv2022

Debiasing Word Embeddings with Nonlinear Geometry

Debiasing word embeddings has been largely limited to individual and independent social categories. However, real-world corpora typically present multiple social categories that possibly correlate or intersect with each other. For instance, "hair weaves" is stereotypically associated with African American females, but neither African American nor females alone. Therefore, this work studies biases associated with multiple social categories: joint biases induced by the union of different categories and intersectional biases that do not overlap with the biases of the constituent categories. We first empirically observe that individual biases intersect non-trivially (i.e., over a one-dimensional subspace). Drawing from the intersectional theory in social science and the linguistic theory, we then construct an intersectional subspace to debias for multiple social categories using the nonlinear geometry of individual biases. Empirical evaluations corroborate the efficacy of our approach. Data and implementation code can be downloaded at https://github.com/GitHubLuCheng/Implementation-of-JoSEC-COLING-22.

cs.CL↗

arXiv2022

Bridging the Gap: Commonality and Differences between Online and Offline COVID-19 Data

With the onset of the COVID-19 pandemic, news outlets and social media have become central tools for disseminating and consuming information. Because of their ease of access, users seek COVID-19-related information from online social media (i.e., online news) and news outlets (i.e., offline news). Online and offline news are often connected, sharing common topics while each has unique, different topics. A gap between these two news sources can lead to misinformation propagation. For instance, according to the Guardian, most COVID-19 misinformation comes from users on social media. Without fact-checking social media news, misinformation can lead to health threats. In this paper, we focus on the novel problem of bridging the gap between online and offline data by monitoring their common and distinct topics generated over time. We employ Twitter (online) and local news (offline) data for a time span of two years. Using online matrix factorization, we analyze and study online and offline COVID-19-related data differences and commonalities. We design experiments to show how online and offline data are linked together and what trends they follow.

cs.SI↗