Showing 1–26 of 26 results for author: Sin, J

Bi-semantic Chemical Embedder for Joint Representation Learning of SMILES and Natural Language

Authors: David Ming Segura, Jeremy Goumaz, Joshua W. Sin, Bojana Ranković, Philippe Schwaller

Abstract: Transformer models have revolutionized natural language processing (NLP), and text-based molecular representations like SMILES have successfully extended these architectures to chemistry. However, domain-adaptive pre-training often causes models to overfit to chemical syntax, catastrophically forgetting their foundational semantic capabilities. To address this challenge, we introduce CheMatE, a ch… ▽ More Transformer models have revolutionized natural language processing (NLP), and text-based molecular representations like SMILES have successfully extended these architectures to chemistry. However, domain-adaptive pre-training often causes models to overfit to chemical syntax, catastrophically forgetting their foundational semantic capabilities. To address this challenge, we introduce CheMatE, a chemistry-oriented embedding model that jointly captures molecular structure and domain-specific natural language within the same representation space. Built on a ModernBERT backbone, CheMatE learns bi-semantic representations through a two-stage training procedure: continued masked language modeling (MLM) followed by a Matryoshka contrastive learning stage via Multiple Negative Ranking Loss (MNRL). First, we train the model using MLM on a novel, large-scale corpus of SMILES-annotated, long-context scientific documents that were constructed and curated from FineWeb and ChemPile (comprising 10.4B and 11.5B tokens, respectively). Subsequently, the model undergoes contrastive learning using a synthetic dataset of SMILES-text pairs algorithmically derived from our original training corpus. This design exposes the model to SMILES-enriched scientific literature, enabling bi-semantic understanding. We evaluate CheMatE across a range of downstream tasks covering molecular property prediction and scientific language understanding. Our results demonstrate that coupling our custom-curated datasets with this sequential training strategy yields robust, highly transferable representations. By effectively unifying structural and contextual signals within a single text-based framework, CheMatE achieves competitive performance across both specialized chemistry models and general-purpose language model baselines. △ Less

Submitted 6 August, 2026; v1 submitted 4 August, 2026; originally announced August 2026.

Proactive Systems in HCI and AI: Concepts, Challenges, and Opportunities

Authors: Nima Zargham, Sharon Ferguson, Jaisie Sin, Cosmin Munteanu, Anastasia Kuzminykh

Abstract: The last few years have seen a significant rise in interest in highly autonomous and proactive systems, fueled by advances in AI. Systems that anticipate user needs, take initiative, and act without explicit user input. Such systems span a wide range of applications, from smart lighting that adapts to user activity to assistive robots that plan actions in advance to intelligent thermostats that le… ▽ More The last few years have seen a significant rise in interest in highly autonomous and proactive systems, fueled by advances in AI. Systems that anticipate user needs, take initiative, and act without explicit user input. Such systems span a wide range of applications, from smart lighting that adapts to user activity to assistive robots that plan actions in advance to intelligent thermostats that learn routines and adjust environments proactively. Despite this breadth, the concept of proactivity remains loosely defined and inconsistently applied across research and practice. Current usage of the term often conflates fundamentally different system behaviors. For instance, simple reminders or recommendation systems are frequently labeled as proactive, even though underlying mechanisms and intentions differ significantly. This conceptual ambiguity limits our ability to systematically design, compare, and evaluate proactive systems. Moreover, existing methodologies for design and evaluation are largely rooted in reactive interaction paradigms, failing to address the unique challenges posed by proactive behavior, including timing, appropriateness, user control, transparency, and trust. This multidisciplinary workshop aims to establish a clearer and more rigorous foundation for understanding proactive systems. We bring together researchers and practitioners from Human-Computer Interaction, AI, and related fields to (1) develop a shared conceptualization of proactivity, (2) identify gaps and limitations in current design and evaluation approaches, and (3) co-create human-centered guidelines and research directions for future systems. Through interactive discussions and collaborative activities, the workshop seeks to map key challenges and opportunities, ultimately advancing robust and consistent frameworks for designing and evaluating proactive technologies. △ Less

Submitted 23 June, 2026; originally announced June 2026.

Swarm Intelligence for Chemical Reaction Optimisation

Authors: Rémi Schlama, Joshua W. Sin, Ryan P. Burwood, Kurt Püntener, Raphael Bigler, Philippe Schwaller

Abstract: Chemical reaction optimisation is essential for synthetic chemistry and pharmaceutical development, demanding the extensive exploration of many reaction parameters to achieve efficient and sustainable processes. We report $α$-PSO, a novel nature-inspired metaheuristic algorithm that augments canonical particle swarm optimisation (PSO) with machine learning (ML) for parallel reaction optimisation.… ▽ More Chemical reaction optimisation is essential for synthetic chemistry and pharmaceutical development, demanding the extensive exploration of many reaction parameters to achieve efficient and sustainable processes. We report $α$-PSO, a novel nature-inspired metaheuristic algorithm that augments canonical particle swarm optimisation (PSO) with machine learning (ML) for parallel reaction optimisation. Unlike black-box ML approaches that obscure decision-making processes, $α$-PSO uses mechanistically clear optimisation strategies through simple, physically intuitive swarm dynamics directly connected to experimental observables, enabling practitioners to understand the components driving each optimisation decision. We establish a theoretical framework for reaction landscape analysis using local Lipschitz constants to quantify reaction space "roughness", distinguishing between smoothly varying landscapes with predictable surfaces and rough landscapes with many reactivity cliffs. This analysis guides adaptive $α$-PSO parameter selection, optimising performance for different reaction topologies. Systematic evaluation of $α$-PSO across pharmaceutically relevant reaction benchmarks demonstrates competitive performance with state-of-the-art Bayesian optimisation methods, while two prospective high-throughput experimentation (HTE) campaigns showed that $α$-PSO identified optimal reaction conditions more rapidly than Bayesian optimisation. $α$-PSO combines the predictive capability of advanced black-box ML methods with interpretable metaheuristic procedures, offering chemists an effective framework for parallel reaction optimisation that maintains methodological clarity while achieving highly performant experimental outcomes. Alongside our open-source $α$-PSO implementation, we release $989$ new high-quality Pd-catalysed Buchwald-Hartwig and Suzuki reactions. △ Less

Submitted 15 September, 2025; originally announced September 2025.

ALFA: Aligning LLMs to Ask Good Questions A Case Study in Clinical Reasoning

Authors: Shuyue Stella Li, Jimin Mun, Faeze Brahman, Pedram Hosseini, Bryceton G. Thomas, Jessica M. Sin, Bing Ren, Jonathan S. Ilgen, Yulia Tsvetkov, Maarten Sap

Abstract: Large language models (LLMs) often fail to ask effective questions under uncertainty, making them unreliable in domains where proactive information-gathering is essential for decision-making. We present ALignment via Fine-grained Attributes, (ALFA) a framework that improves LLM question-asking by (i) decomposing the notion of a "good" question into a set of theory-grounded attributes (e.g., clarit… ▽ More Large language models (LLMs) often fail to ask effective questions under uncertainty, making them unreliable in domains where proactive information-gathering is essential for decision-making. We present ALignment via Fine-grained Attributes, (ALFA) a framework that improves LLM question-asking by (i) decomposing the notion of a "good" question into a set of theory-grounded attributes (e.g., clarity, relevance), (ii) controllably synthesizing attribute-specific question variations, and (iii) aligning models via preference-based optimization to explicitly learn to ask better questions along these fine-grained attributes. Focusing on clinical reasoning as a case study, we introduce the MediQ-AskDocs dataset, composed of 17k real-world clinical interactions augmented with 80k attribute-specific preference pairs of follow-up questions, as well as a novel expert-annotated interactive healthcare QA task to evaluate question-asking abilities. Models aligned with ALFA reduce diagnostic errors by 56.6% on MediQ-AskDocs compared to SoTA instruction-tuned LLMs, with a question-level win-rate of 64.4% and strong generalizability. Our findings suggest that explicitly guiding question-asking with structured, fine-grained attributes offers a scalable path to improve LLMs, especially in expert application domains. △ Less

Submitted 10 August, 2025; v1 submitted 20 February, 2025; originally announced February 2025.

Comments: 29 pages, 8 figures, 12 tables

A Benchmark for Long-Form Medical Question Answering

Authors: Pedram Hosseini, Jessica M. Sin, Bing Ren, Bryceton G. Thomas, Elnaz Nouri, Ali Farahanchi, Saeed Hassanpour

Abstract: There is a lack of benchmarks for evaluating large language models (LLMs) in long-form medical question answering (QA). Most existing medical QA evaluation benchmarks focus on automatic metrics and multiple-choice questions. While valuable, these benchmarks fail to fully capture or assess the complexities of real-world clinical applications where LLMs are being deployed. Furthermore, existing stud… ▽ More There is a lack of benchmarks for evaluating large language models (LLMs) in long-form medical question answering (QA). Most existing medical QA evaluation benchmarks focus on automatic metrics and multiple-choice questions. While valuable, these benchmarks fail to fully capture or assess the complexities of real-world clinical applications where LLMs are being deployed. Furthermore, existing studies on evaluating long-form answer generation in medical QA are primarily closed-source, lacking access to human medical expert annotations, which makes it difficult to reproduce results and enhance existing baselines. In this work, we introduce a new publicly available benchmark featuring real-world consumer medical questions with long-form answer evaluations annotated by medical doctors. We performed pairwise comparisons of responses from various open and closed-source medical and general-purpose LLMs based on criteria such as correctness, helpfulness, harmfulness, and bias. Additionally, we performed a comprehensive LLM-as-a-judge analysis to study the alignment between human judgments and LLMs. Our preliminary results highlight the strong potential of open LLMs in medical QA compared to leading closed models. Code & Data: https://github.com/lavita-ai/medical-eval-sphere △ Less

Submitted 19 November, 2024; v1 submitted 14 November, 2024; originally announced November 2024.

Comments: AIM-FM: Advancements in Medical Foundation Models Workshop, 38th Conference on Neural Information Processing Systems (NeurIPS 2024)

On the Main Factor That Causes the Instabilities of the Earth Rotation

Authors: Jin Sim, Kwan U Kim, Ryong Jin Jang, Jun-Sik Sin

Abstract: Earth rotation is one of astronomical phenomena without which it is impossible to think of human life. That is why the investigation on the Earth rotation is very important and it has a long history of study. Invention of quartz clocks in the 1930s and atomic time 1950s and introduction of modern technology into astronomic observation in recent years resulted in rapid development of the study in E… ▽ More Earth rotation is one of astronomical phenomena without which it is impossible to think of human life. That is why the investigation on the Earth rotation is very important and it has a long history of study. Invention of quartz clocks in the 1930s and atomic time 1950s and introduction of modern technology into astronomic observation in recent years resulted in rapid development of the study in Earth's rotation. The theory of the Earth rotation, however, has not been up to the high level of astronomic observation due to limitation of the time such as impossibility of quantitative calculation of moment of external force for Euler's dynamical equation based on Newtoniam mechanics. As a typical example, we can take the problems that cover the instabilities of the Earth's rotation proved completely by the astronomic observations as well as polar motion, the precession and nutation of the Earth rotation axis which have not been described in a single equation in a quantitative way from the unique law of the Earth rotation. In particular, at present the problem of what the main factor causing the instabilities of the Earth rotation is has not been solved clearly in quantitative ways yet. Therefore, this paper addresses a quantitative proof that the main factor which causes the instabilities of the Earth rotation is the moment of external force rather than variations in the relative atmospheric angular momentum and in moment of inertia of the Earth's body due to the time limitation and under some assumptions. Then the future direction of research is proposed. △ Less

Submitted 14 October, 2024; v1 submitted 4 October, 2024; originally announced October 2024.

Comments: 30 pages, 1 Figure. Some grammatical errors and typos were deleted

CUI@CHI 2024: Building Trust in CUIs-From Design to Deployment

Authors: Smit Desai, Christina Wei, Jaisie Sin, Mateusz Dubiel, Nima Zargham, Shashank Ahire, Martin Porcheron, Anastasia Kuzminykh, Minha Lee, Heloisa Candello, Joel Fischer, Cosmin Munteanu, Benjamin R Cowan

Abstract: Conversational user interfaces (CUIs) have become an everyday technology for people the world over, as well as a booming area of research. Advances in voice synthesis and the emergence of chatbots powered by large language models (LLMs), notably ChatGPT, have pushed CUIs to the forefront of human-computer interaction (HCI) research and practice. Now that these technologies enable an elemental leve… ▽ More Conversational user interfaces (CUIs) have become an everyday technology for people the world over, as well as a booming area of research. Advances in voice synthesis and the emergence of chatbots powered by large language models (LLMs), notably ChatGPT, have pushed CUIs to the forefront of human-computer interaction (HCI) research and practice. Now that these technologies enable an elemental level of usability and user experience (UX), we must turn our attention to higher-order human factors: trust and reliance. In this workshop, we aim to bring together a multidisciplinary group of researchers and practitioners invested in the next phase of CUI design. Through keynotes, presentations, and breakout sessions, we will share our knowledge, identify cutting-edge resources, and fortify an international network of CUI scholars. In particular, we will engage with the complexity of trust and reliance as attitudes and behaviours that emerge when people interact with conversational agents. △ Less

Submitted 25 January, 2024; originally announced January 2024.

Impact of charge distribution of soft layers on transient electroosmotic flow of Maxwell fluids in soft nanochannels

Authors: Jun-Sik Sin, Nam-Il Ri, Hyon-Chol Kim, Sin-Hyok Hyon

Abstract: We theoretically study transient electroosmotic flow of general Maxwell fluids through polyelectrolyte grafted nanochannel with a layered distribution of charges. By applying the method of Laplace transform, we semi-analytically obtain transient electroosmotic flow from Cauchy momentum equation and Maxwell constitutive equation. For nanochannels grafted with polyelectrolyte layers having diffe… ▽ More We theoretically study transient electroosmotic flow of general Maxwell fluids through polyelectrolyte grafted nanochannel with a layered distribution of charges. By applying the method of Laplace transform, we semi-analytically obtain transient electroosmotic flow from Cauchy momentum equation and Maxwell constitutive equation. For nanochannels grafted with polyelectrolyte layers having different layered distribution of charges, we study the influence of dimensionless relaxation time, dimensionless polyelectrolyte layer thickness and dimensionless drag coefficient on transient electroosmotic flow. We present the results for some particular cases. Firstly, we unravel that for the case of polyzwitterionic brush that the sum of positive and negative structural charges is zero, total electroosmotic flow is non-zero. In particular, depending on charge distribution within end part of polyelectrolyte layers, the direction of electroosmotic flow can be reversed critically. Secondly, in order to quantitatively evaluate a reversal of electroosmotic flow for two polyelectrolyte layers of opposite signs, we introduce a critical number ks as the ratio between layered charge densities of two polyelectrolyte layers. Increasing ks allows electroosmotic flow to be reversed easily. We verify that adjusting charge distributions of the layer can control intentionally the direction of the flows as well as strength of electroosmotic flow. △ Less

Submitted 7 September, 2023; v1 submitted 25 July, 2023; originally announced July 2023.

Structural and electrostatic properties between pH-responsive polyelectrolyte brushes studied by augmented strong stretching theory

Authors: Jun-Sik Sin

Abstract: In this paper, we study electrostatic and structural properties between pH-responsive polyelectrolyte brushes by using a strong stretching theory accounting for excluded volume interactions, the density of polyelectrolyte chargeable sites and the Born energy difference between the inside and outside of the brush layer. In a free energy framework, we obtain self-consistent field equations to dete… ▽ More In this paper, we study electrostatic and structural properties between pH-responsive polyelectrolyte brushes by using a strong stretching theory accounting for excluded volume interactions, the density of polyelectrolyte chargeable sites and the Born energy difference between the inside and outside of the brush layer. In a free energy framework, we obtain self-consistent field equations to determine electrostatic properties between two pH-responsive polyelectrolyte brushes. We elucidate that in the region between two pH-responsive polyelectrolyte brushes, electrostatic potential at the centerline and osmotic pressure increase not only with excluded volume interaction, but also with density of chargeable sites on a polyelectrolyte molecule. Importantly, we clarify that when two pH-responsive polyelectrolyte brushes approach each other, the brush thickness becomes short and that a large excluded volume interaction and a large density of chargeable sites yield the enhanced contract of polyelectrolyte brushes. In addition, we also demonstrate how the influence of such quantities as pH, the number of Kuhn monomers, the density of charged sites, the lateral separation between adjacent polyelectrolyte brushes, Kuhn length on the electrostatic and structural properties between the two polyelectrolyte brushes is affected by the exclusion volume interaction. Finally, we investigate the influence of Born energy difference on the thickness of polyelectrolyte brushes and the osmotic pressure between two pH-responsive polyelectrolyte brushes. △ Less

Submitted 30 August, 2022; originally announced August 2022.

Journal ref: Journal of Chemical Physics (2022)

Electric double layer of spherical pH-responsive polyelectrolyte brushes in an electrolyte solution: a strong stretching theory accounting for excluded volume interaction and mass action law

Authors: Jun-Sik Sin, Il-Chon Choe, Chol-Song Im

Abstract: In this paper, we study the electrostatics of pH-responsive polyelectrolyte-grafted spherical particles by using a strong stretching theory that takes into account the excluded volume interaction and the density of chargeable sites on the polyelectrolyte molecules. Based on the free energy formalism, we obtain self-consistent field equations for determining the structure and electrostatics of sp… ▽ More In this paper, we study the electrostatics of pH-responsive polyelectrolyte-grafted spherical particles by using a strong stretching theory that takes into account the excluded volume interaction and the density of chargeable sites on the polyelectrolyte molecules. Based on the free energy formalism, we obtain self-consistent field equations for determining the structure and electrostatics of spherical polyelectrolyte brushes. First, we find that the smaller the radius of the inner core, the longer the height of the polyelectrolyte brush. Then, we also prove that an increase in excluded volume interaction yields an swelling of the polyelectrolyte brush height. In addition, we demonstrate how the effect of pH, bulk ionic concentration, and lateral separation between adjacent polyelectrolyte chains on the electrostatic properties of a spherical polyelectrolyte brush is affected by the radius of inner core, the excluded volume interaction and the chargeable site density. △ Less

Submitted 30 August, 2022; originally announced August 2022.

Journal ref: Physics of Fluids (2022)

Influence of solvent polarization and non-uniform ionic size on electrokinetic transport in a nanochannel

Authors: Jun-Sik Sin, Nam-Hyok Kim, Chol-Ho Kim, Yong-Man Jang

Abstract: In this paper, we study the electroosmotic transport in a nanofluidic channel by using a mean-field theory accounting for non-uniform size effect and solvent polarization effect. We witness that in the presence of the given zeta potential, an enhancement of ion size invariably lowers the electroosmotic velocity, thereby increasing the magnitude of electrostatic potential, irrespective of consideri… ▽ More In this paper, we study the electroosmotic transport in a nanofluidic channel by using a mean-field theory accounting for non-uniform size effect and solvent polarization effect. We witness that in the presence of the given zeta potential, an enhancement of ion size invariably lowers the electroosmotic velocity, thereby increasing the magnitude of electrostatic potential, irrespective of considering solvent polarization. It is also proved that solvent polarization allows both the magnitude of electrostatic potential and the electroosmotic velocities to decrease. In addition, we find that increasing zeta potential augments not only ion size effect but also solvent polarization effect. Furthermore, we demonstrate that decreasing bulk ion number density causes an increase in electroosmotic velocity at the centerline. We compare the properties of aqueous electrolytes with those of the electrolytes where solvent is ethylalcohol. Finally, we study how solvent polarization and ionic size affect streaming potential and electroviscous effect. It is emphasized that the present study can provide a good way to control the nanofluidic transport for a plethora of biological and industrial applications. △ Less

Submitted 13 February, 2022; originally announced February 2022.

Journal ref: Microfluid Nanofluid 22, 111 (2018)

Effect of orientational ordering of water dipoles on stratification of counterions of different size in multicomponent electrolyte solution near charged surface -- a mean field approach

Authors: Jun-Sik Sin, Kwang-Il Kim, Chung-Sik Sin

Abstract: We theoretically studied electric double layer by using the mean-field approach including the non-uniform size effect and the orientational ordering of water dipoles in electrolyte solution. Performing the minimization of the free energy, the resulting ion and water distribution functions are determined numerically in the process of solving the Poisson's equation. The effect of non-uniform ionic s… ▽ More We theoretically studied electric double layer by using the mean-field approach including the non-uniform size effect and the orientational ordering of water dipoles in electrolyte solution. Performing the minimization of the free energy, the resulting ion and water distribution functions are determined numerically in the process of solving the Poisson's equation. The effect of non-uniform ionic size and orientational ordering of water dipoles on stratification of counterions of different size in multicomponent electrolyte solution near the charged surface are presented and discussed. Spatial dependence of relative permittivity and differential capacitance of electric double layer are also calculated for binary electrolyte solution and then compared with the predictions of the previous models. Effect of bulk concentration of counterions and ion size effects on surface charge density, excess portion of counterions, relative permittivity and differential capacitance are studied for multicomponent electrolyte solution in detail. △ Less

Submitted 13 February, 2022; originally announced February 2022.

Journal ref: Electrochimica Acta, 207(2016)237-246

Asymmetric electrostatic properties of an electric double layer: a generalized Poisson-Boltzmann approach taking into account non-uniform size effects and water polarization

Authors: Jun-Sik Sin, Song-Jin Im, Kwang-Il Kim

Abstract: We theoretically study electrostatic properties of electric double layer using a generalized Poisson-Boltzmann approach taking into account the orientational ordering of water dipoles and the excluded volume effect of water molecules as well as those of positive and negative ions with different sizes in electrolyte solution. Our approach enables one to predict that the number densities of water mo… ▽ More We theoretically study electrostatic properties of electric double layer using a generalized Poisson-Boltzmann approach taking into account the orientational ordering of water dipoles and the excluded volume effect of water molecules as well as those of positive and negative ions with different sizes in electrolyte solution. Our approach enables one to predict that the number densities of water molecules, counterions and coions and the permittivity of electrolyte solution close to a charged surface, asymmetrically vary depending on both of sign and magnitude of the surface charge density and the volume of counterion. We treat several phenomena in more detail. Firstly, an increase in the volume of counterions and an increase in the surface charge density can cause the position of the minimum number density of water molecules to be farther from the charged surface. Secondly, width of the range of voltage in which the properties at the charged surface symmetrically vary decreases with increasing bulk salt concentration. In addition, we show that the excluded volume effect of water molecules and the orientational ordering of water dipoles can lead to early onset and lowering of the maximum of electric capacitance according to surface voltage. Our approach and results can be applied to describing electrostatic properties of biological membranes and electric double layer capacitor for which excluded volume effects of water molecules and ions with different sizes may be important. △ Less

Submitted 11 February, 2022; originally announced February 2022.

Journal ref: Electrochimica Acta, 153(2015)531-539

Influence of solvent polarization and non-uniform ion size on electrostatic properties between charged surfaces in an electrolyte solution

Authors: Jun-Sik Sin

Abstract: In this paper, we study electrostatic properties between two similar or oppositely charged surfaces immersed in an electrolyte solution by using mean-field approach accounting for solvent polarization and non-uniform size effect. Applying a free energy formalism accounting for unequal ion sizes and orientational ordering of water dipoles, we derive coupled and self-consistent equations to calculat… ▽ More In this paper, we study electrostatic properties between two similar or oppositely charged surfaces immersed in an electrolyte solution by using mean-field approach accounting for solvent polarization and non-uniform size effect. Applying a free energy formalism accounting for unequal ion sizes and orientational ordering of water dipoles, we derive coupled and self-consistent equations to calculate electrostatic properties between charged surfaces. Electrostatic properties for similarly charged surfaces depend on counterion size but not coion size. Moreover, electrostatic potential and osmotic pressure between similarly charged surfaces are found to be increased with increasing counterion size. On the other hand, the corresponding ones between oppositely charged surfaces are related to both sizes of positive and negative ions. For oppositely charged surfaces, the electrostatic potential, number density of solvent molecules and relative permittivity of an electrolyte having unequal ion sizes are not symmetric about the centerline between the charged surfaces. For either case, the consideration of solvent polarization results in an decrease in the electrostatic potential and the osmotic pressure compared to the case without the effect. △ Less

Submitted 10 February, 2022; originally announced February 2022.

Journal ref: J. Chem. Phys. 147, 214702 (2017)

Influence of asymmetric depletion of solvents on the electric double layer of charged objects in binary polar solvent mixture

Authors: Jun-Sik Sin, Chung-Sik Sin

Abstract: For binary solvent mixtures composed of ions and two kinds of polar solvents, electric double layer near a charged object is strongly affected by not only the binary solvent composition but also nature of solvents such as volume and dipole moment of a solvent molecule. Accounting for difference in sizes of solvents and orientational ordering of solvent dipoles, we theoretically obtain general expr… ▽ More For binary solvent mixtures composed of ions and two kinds of polar solvents, electric double layer near a charged object is strongly affected by not only the binary solvent composition but also nature of solvents such as volume and dipole moment of a solvent molecule. Accounting for difference in sizes of solvents and orientational ordering of solvent dipoles, we theoretically obtain general expressions for the spatial distribution functions of solvents and ions, in planar geometry and within the mean-field approach. Although focusing on long-range electrostatic interaction, we neglect short-range interactions such as preferential solvation, our approach predicts an asymmetric depletion of the two solvents from the charged surface and a behavior of decreased permittivity of the binary solvent mixture. Furthermore, we suggest that the key factor for the depletion is the ratio of the solvent dipole moment to the solvent volume. The influence of binary solvent composition, volume of solvent and dipole moment of solvent on the number density of solvents, permittivity and differential capacitance are presented and discussed, respectively. We conclude that accounting for difference in the volume and dipole moment between polar solvents is necessary for new approach to represent more realistic situations such as preferential solvation. △ Less

Submitted 10 February, 2022; originally announced February 2022.

Journal ref: Phys. Chem. Chem. Phys., 2016,18, 26509-26518

Electric double layer of colloidal particles in salt-free concentrated suspensions including non-uniform size effects and orientational ordering of water dipoles

Authors: Jun-Sik Sin, Kwang-Il Kim, Kuk-Chol Ri, Dok-Yong Ju, Nam-Hyok Kim, Chung-Sik Sin

Abstract: The response of a suspension under a variety of static or alternating external fields strongly depends on the equilibrium electric double layer that surrounds the colloidal particles in the suspension. The theoretical models for salt-free suspensions can be improved by incorporating non-uniform size effects and orientational ordering of water dipoles neglected in previous mean-field approaches, wh… ▽ More The response of a suspension under a variety of static or alternating external fields strongly depends on the equilibrium electric double layer that surrounds the colloidal particles in the suspension. The theoretical models for salt-free suspensions can be improved by incorporating non-uniform size effects and orientational ordering of water dipoles neglected in previous mean-field approaches, which are based on the Poisson-Boltzmann approach. Our model including non-uniform size effects and orientational ordering of water dipoles seems to have quite a promising effect because the model can predict the phenomena like a heavy decrease in relative permittivity of the suspension and counterion stratification near highly charged colloidal particle. In this work we numerically obtain the electric potential, the counterions concentration and the relative permittivity around a charged particle in a concentrated salt-free suspension corrected by non-uniform size effects and orientational ordering of water dipoles. The results show the worth of such corrections for medium to high particle charges at every particle volume fraction. We conclude that non-uniform size effects and orientational ordering of water dipoles are necessary for the development of new theoretical models to study non-equilibrium properties in concentrated colloidal suspensions. △ Less

Submitted 10 February, 2022; originally announced February 2022.

Comments: arXiv admin note: text overlap with arXiv:1102.0255 by other authors

Journal ref: Phys. Chem. Chem. Phys., 2016, 18, 234-243

Ion size effect on electrostatic and electroosmotic properties in soft nanochannels with pH-dependent charge density

Authors: Jun-Sik Sin, Un-Hyok Kim

Abstract: We report a theoretical study of ion size effect on various properties in a soft nanochannel with pH-dependent charge density. We develop a free energy based mean-field theory taking into account ion size as well as pH-dependence of charged polyelectrolyte layer grafted on a rigid surface in an electrolyte. The influence of ion size on properties in a soft nanochannel is evaluated by numerically c… ▽ More We report a theoretical study of ion size effect on various properties in a soft nanochannel with pH-dependent charge density. We develop a free energy based mean-field theory taking into account ion size as well as pH-dependence of charged polyelectrolyte layer grafted on a rigid surface in an electrolyte. The influence of ion size on properties in a soft nanochannel is evaluated by numerically calculating ion number densities and electrostatic potential. We demonstrate that unlike in point-like ions, for finite sizes of ions, a uniform distribution of chargeable sites within the polyelectrolyte layer causes unphysical discontinuities in ion number densities not only for hydrogen ion but also for other kinds of ions. It is shown that the same cubic spatial distribution of chargeable sites as for point-like ions is necessary to ensure continuity of ion number density and zero ion transport at the polyelectrolyte layer - rigid solid interface. We find that considering finite ion size causes an increase in electrostatic potential and electroosmotic velocity and a decrease in ion number densities. More importantly, we demonstrate that in polyelectrolyte layer, pH-dependence of polyelectrolyte charge density makes accumulation of hydrogen ions stronger than for the other positive ion species in the electrolyte and such a tendency is further enhanced by considering finite ion size. In addition, we discuss how consideration of finite ion size affects the role of various parameters on electrostatic and electroosmotic properties. △ Less

Submitted 10 February, 2022; originally announced February 2022.

Journal ref: Phys. Chem. Chem. Phys., 2018,20, 22961-22971

Effect of solvent polarization on electric double layer of a charged soft surface in an electrolyte solution

Authors: Jun-Sik Sin, Nam-Hyok Kim, Chung-Sik Sin

Abstract: We study the electric double layer near a charged soft surface by using a mean-field approach including non-uniform size effect and solvent polarization. Based on a free energy model, electrostatic potential and number densities of water and ions are obtained numerically by solving coupled differential equations including the Poisson's equation. We find that the solvent polarization significantly… ▽ More We study the electric double layer near a charged soft surface by using a mean-field approach including non-uniform size effect and solvent polarization. Based on a free energy model, electrostatic potential and number densities of water and ions are obtained numerically by solving coupled differential equations including the Poisson's equation. We find that the solvent polarization significantly affects electrostatic potential, ion number densities and permittivity in an electrolyte solution near a charged soft surface. We prove that the consideration of the solvent polarization increases the magnitude of Donnan potential. We also demonstrate that within the fixed charge layer the number densities of counterions and coions are slightly smaller than when the solvent polarization is not considered. An increase in the ionic size enhances the influence of solvent polarization on the electrostatic properties within the fixed charged layer of charged soft surface. In the region of high surface-charge-density, the permittivity and the number density of water dipoles considerably decrease due to water polarization. △ Less

Submitted 9 February, 2022; originally announced February 2022.

Journal ref: Colloids and Surfaces A: Physicochemical and Engineering Aspects, 529 (2017) 972-978

Steric effect of water molecule clusters on electrostatic interaction and electroosmotic transport in aqueous electrolytes: a mean-field approach

Authors: Jun-Sik Sin, Yong-Man Jang, Chol-Ho Kim, Hyon-Chol Kim

Abstract: We theoretically study the size effect of water molecule clusters not only on electrostatic interaction between two charged surfaces in an aqueous electrolyte but also on electroosmotic transport in a nanofluidic channel. Applying a free energy based mean-field approach accounting for different sizes of ions and water molecule clusters, we derive a set of coupled equations to compute electrostatic… ▽ More We theoretically study the size effect of water molecule clusters not only on electrostatic interaction between two charged surfaces in an aqueous electrolyte but also on electroosmotic transport in a nanofluidic channel. Applying a free energy based mean-field approach accounting for different sizes of ions and water molecule clusters, we derive a set of coupled equations to compute electrostatic and electroosmotic properties between charged surfaces. We verify that the smaller the size of a water cluster, the stronger the electroosmotic transport in nanofluidic channels. In addition, we find that an increase in size of a water cluster yields a decrease in electrostatic interaction strength between similar or oppositely charged planar surfaces. △ Less

Submitted 9 February, 2022; originally announced February 2022.

Journal ref: AIP Advances 8 (2018) 105222

Ion partitioning effect on the electrostatic interaction between two charged soft surfaces

Authors: Jun-Sik Sin

Abstract: We theoretically investigate electrostatic properties between two charged surfaces with a grafted polyelectrolyte layer in an aqueous electrolyte solution by using the Poisson-Boltzmann approach accounting for ion partitioning. In order to consider the ion partitioning effect, we focus on changes of electrostatic properties due to the difference in dielectric permittivity of the polyelectrolyte la… ▽ More We theoretically investigate electrostatic properties between two charged surfaces with a grafted polyelectrolyte layer in an aqueous electrolyte solution by using the Poisson-Boltzmann approach accounting for ion partitioning. In order to consider the ion partitioning effect, we focus on changes of electrostatic properties due to the difference in dielectric permittivity of the polyelectrolyte layer and the aqueous electrolyte solution. We find that ion partitioning enhances electrostatic potential in the region between two charged soft surfaces and hence increases the electrostatic interaction between two charged soft surfaces. Ion partitioning effect on osmotic pressure is enhanced not only by an increase in the thickness of polyelectrolyte layer and Debye length but also by a decrease in ion radius. △ Less

Submitted 4 February, 2022; originally announced February 2022.

Journal ref: Colloids and Surfaces A: Physicochemical and Engineering Aspects 628 (2021) 127296

Effect of Bjerrum pairs on electrostatic properties in an electrolyte solution near charged surfaces: A mean-field approach

Authors: Jun-Sik Sin

Abstract: In this paper, we investigate the consequences of ion association, coupled with the considerations of finite size effects and orientational ordering of Bjerrum pairs as well as ions and water molecules, on electric double layer near charged surfaces. Based on the lattice statistical mechanics accounting for finite sizes and dipole moments of ions, Bjerrum pairs and solvent molecules, we consider t… ▽ More In this paper, we investigate the consequences of ion association, coupled with the considerations of finite size effects and orientational ordering of Bjerrum pairs as well as ions and water molecules, on electric double layer near charged surfaces. Based on the lattice statistical mechanics accounting for finite sizes and dipole moments of ions, Bjerrum pairs and solvent molecules, we consider the formation of Bjerrum pairs and derive the mathematical expressions for Bjerrum pair number density as well as cation/anion number density and water molecule number density. We reveal the several significant phenomena. Firstly, it is shown that our approach naturally yields the equilibrium constant for dissociation-association equilibrium between Bjerrum pairs and ions. Secondly, at low surface charge densities, an increase in the bulk concentration of Bjerrum pairs enhances the permittivity and decreases the differential capacitance. Next, for cases where Bjerrum pairs in an alcohol electrolyte solution have a high value of dipole moment, Bjerrum pair number density increases with decreasing distance from the charged surface, and differential capacitance and permittivity is high compared to ones for the cases with lower values of Bjerrum-pair dipole moments. Finally, we show that the difference in concentration and dipole moment of Bjerrum pairs can lead to some variation in osmotic pressure between two similarly charged surfaces. △ Less

Submitted 4 February, 2022; originally announced February 2022.

Comments: 28pages, 13 figures

Journal ref: physical chemistry chemical physics 23(2021) 12296-12308

Sensitivity and Specificity Evaluation of Deep Learning Models for Detection of Pneumoperitoneum on Chest Radiographs

Authors: Manu Goyal, Judith Austin-Strohbehn, Sean J. Sun, Karen Rodriguez, Jessica M. Sin, Yvonne Y. Cheung, Saeed Hassanpour

Abstract: Background: Deep learning has great potential to assist with detecting and triaging critical findings such as pneumoperitoneum on medical images. To be clinically useful, the performance of this technology still needs to be validated for generalizability across different types of imaging systems. Materials and Methods: This retrospective study included 1,287 chest X-ray images of patients who unde… ▽ More Background: Deep learning has great potential to assist with detecting and triaging critical findings such as pneumoperitoneum on medical images. To be clinically useful, the performance of this technology still needs to be validated for generalizability across different types of imaging systems. Materials and Methods: This retrospective study included 1,287 chest X-ray images of patients who underwent initial chest radiography at 13 different hospitals between 2011 and 2019. The chest X-ray images were labelled independently by four radiologist experts as positive or negative for pneumoperitoneum. State-of-the-art deep learning models (ResNet101, InceptionV3, DenseNet161, and ResNeXt101) were trained on a subset of this dataset, and the automated classification performance was evaluated on the rest of the dataset by measuring the AUC, sensitivity, and specificity for each model. Furthermore, the generalizability of these deep learning models was assessed by stratifying the test dataset according to the type of the utilized imaging systems. Results: All deep learning models performed well for identifying radiographs with pneumoperitoneum, while DenseNet161 achieved the highest AUC of 95.7%, Specificity of 89.9%, and Sensitivity of 91.6%. DenseNet161 model was able to accurately classify radiographs from different imaging systems (Accuracy: 90.8%), while it was trained on images captured from a specific imaging system from a single institution. This result suggests the generalizability of our model for learning salient features in chest X-ray images to detect pneumoperitoneum, independent of the imaging system. △ Less

Submitted 17 October, 2020; originally announced October 2020.

Comments: 21 Pages, 4 Tables and 6 Figures

Combining GHOST and Casper

Authors: Vitalik Buterin, Diego Hernandez, Thor Kamphefner, Khiem Pham, Zhi Qiao, Danny Ryan, Juhyeok Sin, Ying Wang, Yan X Zhang

Abstract: We present "Gasper," a proof-of-stake-based consensus protocol, which is an idealized version of the proposed Ethereum 2.0 beacon chain. The protocol combines Casper FFG, a finality tool, with LMD GHOST, a fork-choice rule. We prove safety, plausible liveness, and probabilistic liveness under different sets of assumptions. We present "Gasper," a proof-of-stake-based consensus protocol, which is an idealized version of the proposed Ethereum 2.0 beacon chain. The protocol combines Casper FFG, a finality tool, with LMD GHOST, a fork-choice rule. We prove safety, plausible liveness, and probabilistic liveness under different sets of assumptions. △ Less

Submitted 11 May, 2020; v1 submitted 6 March, 2020; originally announced March 2020.

MSC Class: 68W15

Oscillating Inflation with a non-minimally coupled scalar field

Authors: Jae-weon Lee, Seoktae Koh, Chanyong Park, Sang Jin Sin, Chul H. Lee

Abstract: The oscillating inflation model recently proposed by Damour and Mukhanov is investigated with a non-minimal coupling. Numerical study confirms an inflationary behavior and the density perturbation is obtained. A successful inflation requires the gravity-dilaton coupling to be small. The oscillating inflation model recently proposed by Damour and Mukhanov is investigated with a non-minimal coupling. Numerical study confirms an inflationary behavior and the density perturbation is obtained. A successful inflation requires the gravity-dilaton coupling to be small. △ Less

Submitted 15 September, 1999; originally announced September 1999.

Comments: 9 pages, 1 figure, to be published in PRD

Journal ref: Phys.Rev. D61 (2000) 027301

Late-time Phase transition and the Galactic halo as a Bose Liquid: (II) the Effect of Visible Matter

Authors: S. U. Ji, S. J. Sin

Abstract: In the previous work, we investigated the rotation curves of galaxies assuming that the dark matter consists of ultra light boson appearing in $'$late time phase transition' theory. Generalizing this work, we consider the effect of visible matter and classify the types of rotation curves as we vary the fraction of the mass and extention of visible matter. We show that visible matter, in galaxies… ▽ More In the previous work, we investigated the rotation curves of galaxies assuming that the dark matter consists of ultra light boson appearing in $'$late time phase transition' theory. Generalizing this work, we consider the effect of visible matter and classify the types of rotation curves as we vary the fraction of the mass and extention of visible matter. We show that visible matter, in galaxies with flat rotation curves, has mass fraction $ 2\% \sim 10\% $ and it is confined within the distance fraction $ 10\% \sim 20\%$. △ Less

Submitted 9 September, 1994; originally announced September 1994.

Comments: 10 pages, 10 figures included, to appear in Phys. Rev. D50,p3655

Journal ref: Phys.Rev.D50:3655-3659,1994

The Super W_\INFTY Symmetry of the Manin-Radul Super KP Hierarchy

Authors: A. Das, E. Sezgin, S. J. Sin

Abstract: We show that the Manin-Radul super KP hierarchy is invariant under super W_\infty transformations. These transformations are characterized by time dependent flows which commute with the usual flows generated by the conserved quantities of the super KP hierarchy. We show that the Manin-Radul super KP hierarchy is invariant under super W_\infty transformations. These transformations are characterized by time dependent flows which commute with the usual flows generated by the conserved quantities of the super KP hierarchy. △ Less

Submitted 25 November, 1991; originally announced November 1991.

Comments: (12 pages)

Journal ref: Phys.Lett.B277:435-441,1992