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Yawei Liu

Publications and source records attributed to Yawei Liu.

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Pragmatic Attack Surface: Vulnerabilities of Implicit Context in Large Language Models

In the era of large language models (LLMs), attackers often manipulate natural language to elicit unsafe or harmful outputs, creating a new natural language attack surface unique to LLM-based systems, where attacks directly exploit explicit linguistic cues in user prompts to bypass the safety mechanism of LLMs. However, such attacks can often be mitigated by existing safety alignment algorithms. On the other hand, human language is inherently grounded in pragmatics, necessitating typical context to interpret language, e.g., world knowledge, social norms. However, such contexts are often implicit because they are not directly expressed in human language and are not sufficiently leveraged in safety alignment, creating a fundamental mismatch between human language interpretation and safety alignment approaches. In this paper, we demonstrate that this mismatch exposes vulnerabilities in LLMs. We refer to this vulnerability as the pragmatic attack surface, which can be exploited to achieve high attack success rates. The experimental results demonstrate that our proposed approach outperforms baseline attack methods across various open-source and closed-source models by a substantial margin.

cs.CL

Calibrating Transformer Attention via Task-Space Sensitivity Feedback

Transformer-based pre-trained language models (PLMs) excel in text classification but suffer from attention dilution and attention sink effects, forcing models to over-focus on task-irrelevant tokens. Existing attention supervision methods rely on costly token-level human annotations or static heuristics, which fail to scale or capture context-dependent token importance. To address this, we propose AttCal, a self-supervised, annotation-free attention calibration framework via task-space sensitivity feedback. AttCal treats attention distributions as stochastic policies to guide token deletion perturbations, infers context-dependent token importance from semantic shifts, and optimizes attention parameters via policy gradient. Critically, AttCal freezes the PLM backbone and updates only attention projection layers to ensure training efficiency. Benchmarks across five datasets demonstrate that AttCal significantly outperforms vanilla PLMs-yielding up to a 15.8% accuracy lift for Llama3-8B-and surpasses SOTA supervised baselines in both classification and interpretability.

cs.AI

Tuning Electrode Wettability to Optimize Nanobubble Nucleation and Reaction Rates in Electrochemical Gas-Evolving Reactions

Bubble formation in electrochemical system often hinders reaction efficiency by reducing active surface area and obstructing mass transfer, yet the mechanisms governing their nanoscale nucleation dynamics and impact remains unclear. In this study, we used molecular dynamics simulations to explore nanobubble nucleation and reaction rates during water electrolysis on planar- and nano-electrodes, with systematically tuning electrode wettability through water-electrode and gas-electrode interactions. We identified distinct nucleation regimes: gas layers, surface nanobubbles, bulk nanobubbles, and no nanobubbles, and revealed a volcano-shaped relationship between wettability and reaction rate, where optimal wettability strikes a balance between suppressing bubbles and ensuring sufficient reactant availability to maximize performance. Nanoelectrodes consistently exhibit higher current densities compared to planar electrodes with the same wettability, due to pronounced edge effects. Furthermore, moderate driving forces enhance reaction rates without triggering surface bubble formation, while excessive driving forces induce surface nanobubble nucleation, leading to suppressed reaction rates and complex dynamics driven by bubble growth and detachment. These findings highlight the importance of fine-tuning wettability and reaction driving forces to optimize gas-evolving electrochemical systems at the nanoscale and underscore the need for multiscale simulation frameworks integrating atomic-scale reaction kinetics, nanoscale bubble nucleation, and microscale bubble dynamics to fully understand bubble behavior and its impact on performance.

cond-mat.soft

Self-Assembly and Phase Behavior of Janus Rods: Competition Between Shape and Potential Anisotropy

We characterize the self-assembly and phase behavior of Janus rods over a broad range of temperatures and volume fractions, using Langevin dynamics simulations and free energy calculations. The Janus rods consist of a line of fused overlapping spheres that interact via a soft-core repulsive potential, with the addition of an attractive pseudo-square-well tail to a fraction of the spheres (the coverage) ranging from 5\% to 100\% of sites. Competition between the stability of liquid crystal phases originating from shape anisotropy and assembly driven by directional interactions gives rise to a rich polymorphism that depends on the coverage. At low density near the Boyle temperature, we observe the formation of spherical and tubular micelles at low coverage, while at higher coverage randomly oriented monolayers form as the attractive parts of the rods overlap. At higher density, bilayer structures appear and merge to form smectic and crystalline lamellar phases. All of these structures gradually become unstable as the temperature is increased until eventually regular nematic and smectic phases appear, consistent with the hard rod limit. Our results indicate that the intermediate regime where shape-entropic effects compete with anisotropic attractions provided by site specificity is rich in structural possibilities, and should help guide the design of rod-like colloids for specific applications.

cond-mat.soft

The Thermodynamic Origins of Chiral Twist in Monolayer Assemblies of Hard Rod-like Colloids

The propagation of chirality across scales is a common but poorly understood phenomenon in soft matter. In this work, we use computer simulations to study chiral monolayer assemblies formed by hard rod-like colloidal particles in the presence of non-adsorbing polymer and characterize the thermodynamic driving forces responsible for the twisting. Simulations show that straight (achiral) rods assemble into monolayers with a spontaneous twist that is either left- or right-handed, while helical (chiral) rods lead to assemblies with preferential chiral features that depend on their handedness and curliness. The onset of chirality in these monolayers can be traced back to small clusters formed at the initial stage of the self-assembly. In these microscopic monolayers, entropy drives twisting in ways that differ from the assumptions on which existing continuum theory is built. Depending on the geometry of the constituent rods, the preferred chiral twist can be driven by entropy gain of the polymers, or of the rods, or both. In addition, the variation of the polymer entropy with twist depends on changes in both the surface area and the volume of the monolayer. Rod fluctuations perpendicular to the monolayer also play an important role in stabilising the twisting.

cond-mat.soft

Indefinite and Bidirectional Near Infrared Nanocrystal Photoswitching

Materials whose luminescence can be switched by optical stimulation drive technologies ranging from superresolution imaging1-4, nanophotonics5, and optical data storage6-8, to targeted pharmacology, optogenetics, and chemical reactivity9. These photoswitchable probes, including organic fluorophores and proteins, are prone to photodegradation, and often require phototoxic doses of ultraviolet (UV) or visible light. Colloidal inorganic nanoparticles have significant stability advantages over existing photoswitchable materials, but the ability to switch emission bidirectionally, particularly with NIR light, has not been reported with nanoparticles. Here, we present 2-way, near-infrared (NIR) photoswitching of avalanching nanoparticles (ANPs), showing full optical control of upconverted emission using phototriggers in the NIR-I and NIR-II spectral regions useful for subsurface imaging. Employing single-step photodarkening10-13 and photobrightening12,14-18, we demonstrate indefinite photoswitching of individual nanoparticles (>1000 cycles over 7 h) in ambient or aqueous conditions without measurable photodegradation. Critical steps of the photoswitching mechanism are elucidated by modeling and by measuring the photon avalanche properties of single ANPs in both bright and dark states. Unlimited, reversible photoswitching of ANPs enables indefinitely rewritable 2D and 3D multi-level optical patterning of ANPs, as well as optical nanoscopy with sub-{\AA} localization superresolution that allows us to distinguish individual ANPs within tightly packed clusters.

physics.optics

Giant nonlinear optical responses from photon avalanching nanoparticles

Avalanche phenomena leverage steeply nonlinear dynamics to generate disproportionately high responses from small perturbations and are found in a multitude of events and materials, enabling technologies including optical phase-conjugate imaging, infrared quantum counting, and efficient upconverted lasing. However, the photon avalanching (PA) mechanism underlying these optical innovations has been observed only in bulk materials and aggregates, and typically at cryogenic temperatures, limiting its utility and impact. Here, we report the realization of PA at room temperature in single nanostructures--small, Tm-doped upconverting nanocrystals--and demonstrate their use in superresolution imaging at near-infrared (NIR) wavelengths within spectral windows of maximal biological transparency. Avalanching nanoparticles (ANPs) can be pumped by continuous-wave or pulsed lasers and exhibit all of the defining features of PA. These hallmarks include excitation power thresholds, long rise time at threshold, and a dominant excited-state absorption that is >13,000x larger than ground-state absorption. Beyond the avalanching threshold, ANP emission scales nonlinearly with the 26th power of pump intensity. This enables the realization of photon-avalanche single-beam superresolution imaging (PASSI), achieving sub-70 nm spatial resolution using only simple scanning confocal microscopy and before any computational analysis. Pairing their steep nonlinearity with existing superresolution techniques and computational methods, ANPs allow for imaging with higher resolution and at ca. 100-fold lower excitation intensities than is possible with other probes. The low PA threshold and exceptional photostability of ANPs also suggest their utility in a diverse array of applications including sub-wavelength bioimaging, IR detection, temperature and pressure transduction, neuromorphic computing, and quantum optics.

physics.optics

Stability of Pinned Surface Nanobubbles Against Expansion: Insights from Theory and Simulation

While growth and dissolution of surface nanobubbles has been widely studied in recent years, their stability under pressure changes or a temperature increase has not received the same level of scrutiny. Here, we present theoretical predictions based on classical theory for pressure and temperature thresholds ($p_c$ and $T_c$) at which unstable growth occurs for the case of air nanobubbles on a solid surface in water. We show that bubbles subjected to pinning have much lower $p_c$ and higher $T_c$ compared to both unpinned and bulk bubbles of similar size, indicating that pinned bubbles can withstand a larger tensile stress (negative pressure) and higher temperatures. The values of $p_c$ and $T_c$ obtained from many-body dissipative particle dynamics (MDPD) simulations of quasi-two-dimensional (quasi-2D) surface nanobubbles are consistent with the theoretical predictions, provided that the lateral expansion during growth is taken into account. This suggests that the modified classical thermodynamic description is valid for pinned bubbles as small as several nanometers. While some discrepancies still exist between our theoretical results and previous experiments, further experimental data is needed before a comprehensive understanding of the stability of surface nanobubbles can be achieved.

cond-mat.soft

Pressure Gradients Fail to Predict Diffusio-Osmosis

We present numerical simulations of diffusio-osmotic flow, i.e. the fluid flow generated by a concentration gradient along a solid-fluid interface. In our study, we compare a number of distinct approaches that have been proposed for computing such flows and compare them with a reference calculation based on direct, non-equilibrium Molecular Dynamics simulations. As alternatives, we consider schemes that compute diffusio-osmotic flow from the gradient of the chemical potentials of the constituent species and from the gradient of the component of the stress tensor parallel to the interface. We find that the approach based on treating chemical potential gradients as external forces acting on various species agrees with the direct simulations, thereby supporting the approach of Marbach et al. (J Chem Phys 146, 194701 (2017)). In contrast, an approach based on computing the gradients of the microscopic pressure tensor does not reproduce the direct non-equilibrium results.

cond-mat.soft

A review of recent theoretical and computational studies on pinned surface nanobubbles

The findings of long-lived surface nanobubbles in various experiments brought a puzzle in theory, as they were supposed to be dissolved in microseconds due to the high Laplace pressure. However, an increasing number of studies suggest that the pinning of contact line, together with certain levels of oversaturation, is responsible for the anomalous stability of surface nanobubble. This mechanism can interpret most characteristics of surface nanobubbles. Here we summarize recent theoretical and computational work to explain how the surface nanobubbles become stable with the pinning of contact line. Other related work devoted to understand the unusual behaviors of pinned surface nanobubbles are also reviewed here.

cond-mat.soft

Hamiltonian transformation to compute Thermo-osmotic Forces

If a thermal gradient is applied along a fluid-solid interface, the fluid experiences a thermo-osmotic force. In steady state this force is balanced by the gradient of the shear stress. Surprisingly, there appears to be no unique microscopic expression that can be used for computing the magnitude of the thermo-osmotic force. Here we report how, by treating the mass $M$ of the fluid particles as a tensor in the Hamiltonian, we can eliminate the balancing shear force in a non-equilibrium simulation and therefore compute the thermo-osmotic force at simple solid-fluid interfaces. We compare the non-equilibrium force measurement with estimates of the thermo-osmotic force based on computing gradients of the stress tensor. We find that the thermo-osmotic force as measured in our simulations cannot be derived from the most common microscopic definitions of the stress tensor.

cond-mat.soft

Microscopic Marangoni flows cannot be predicted on the basis of pressure gradients

A concentration gradient along a fluid-fluid interface can cause flow. On a microscopic level, this so-called Marangoni effect can be viewed as being caused by a gradient in the pressures acting on the fluid elements, or as the chemical-potential gradients acting on the excess densities of different species at the interface. If the interfacial thickness can be ignored, all approaches should result in the same flow profile away from the interface. However, on a more microscopic scale, the different expressions result in different flow profiles, only one of which can be correct. Here we compare the results of direct non-equilibrium Molecular Dynamics simulations with the flows that would be generated by pressure and chemical potential gradients. We find that the approach based on the chemical potential gradients agrees with the direct simulations, whereas the calculations based on the pressure gradients do not.

cond-mat.soft

Molecular Simulation of Thermo-osmotic slip

Thermo-osmotic slip -- the flow induced by a thermal gradient along a surface -- is a well-known phenomenon, but curiously there is a lack of robust molecular-simulation techniques to predict its magnitude. Here, we compare three different molecular simulation techniques to compute the thermo-osmotic slip at a simple solid-fluid interface. Although we do not expect the different approaches to be in perfect agreement, we find that the differences are barely significant for a range of different physical conditions, suggesting that practical molecular simulations of thermo-osmotic slip are feasible.

cond-mat.soft