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Shiyun Xiong

Publications and source records attributed to Shiyun Xiong.

18 recordsLinked to original sources

Benchmark Everything Everywhere All at Once

Benchmarks are fundamental for evaluating and advancing LLMs and MLLMs by providing standardized and explicit measures of performance. However, their construction is labor-intensive and hard to reuse, raising concerns about sustainability and scalability. Moreover, existing benchmarks often quickly reach performance saturation after their release, resulting in insufficient discrimination among state-of-the-art models. To address these challenges, we introduce Benchmark Agent, a fully autonomous agentic system designed for benchmark building. Our framework orchestrates the complete benchmark construction pipeline, from user query analysis and subtask design to data annotation and quality control. To assess Benchmark Agent, we implement it to produce 15 representative benchmarks, spanning diverse evaluation scenarios, including text understanding, multimodal understanding, and domain-specific reasoning. Extensive experiments, including human evaluation, LLM-as-a-judge assessment, and consistency checks, demonstrate Benchmark Agent can generate high-quality benchmark samples with minimal human involvement. More importantly, through continual evaluation, we observe several insightful findings, including that current models struggle with certain domain-specific reasoning tasks. We believe that rapidly evolving benchmarks can contribute significantly to the research community. The preview and code will be publicly available at the demo page and code repository.

cs.AI

Structurally Triggered Breakdown of the Phonon Gas Model in Crystalline Metal-Organic Frameworks

While crystalline materials with glass-like thermal conductivity are fundamentally intriguing, structurally triggering the transition from propagating to diffusive heat transport within a single framework remains a formidable challenge. Here, using extensive machine learning molecular dynamics, we demonstrate a fundamental thermal transport crossover in metal-organic frameworks. We reveal that grafting flexible side chains onto a pristine MOF backbone acts as a structural switch, strongly reducing the thermal conductivity by $\sim$70% (from $\sim 0.7$ to $\sim 0.2\ \text{W m}^{-1}\text{K}^{-1}$ at 300 K). Crucially, the functionalized derivatives exhibit a drastic transition from a classical Peierls $\sim 1/T$ decay to an anomalous, temperature-independent glass-like plateau. Reciprocal- and real-space analyses reveal the microscopic origins: the side chains act as built-in local resonators that trap acoustic energy via strong low-frequency resonant hybridization, while simultaneously inducing extreme steric crowding. Consequently, the heat-carrying phonon modes become critically damped, with their mean free paths strictly confined to the nanometer scale and their lifetimes collapsing to the Ioffe-Regel limit. This work establishes a highly programmable molecular engineering strategy to dismantle the phonon gas model, forcing crystalline frameworks into an extreme diffusive transport regime.

cond-mat.soft

BehaviorSFT: Behavioral Token Conditioning for Clinical Agents Across the Proactivity Spectrum

Large Language Models (LLMs) as clinical agents require careful behavioral adaptation. While adept at reactive tasks (e.g., diagnosis reasoning), LLMs often struggle with proactive engagement, like unprompted identification of critical missing information or risks. We introduce BehaviorBench, a comprehensive dataset to evaluate agent behaviors across a clinical assistance spectrum, ranging from reactive query responses to proactive interventions (e.g., clarifying ambiguities, flagging overlooked critical data). Our BehaviorBench experiments reveal LLMs' inconsistent proactivity. To address this, we propose BehaviorSFT, a novel training strategy using behavioral tokens to explicitly condition LLMs for dynamic behavioral selection along this spectrum. BehaviorSFT boosts performance, achieving up to 97.3% overall Macro F1 on BehaviorBench and improving proactive task scores (e.g., from 95.0% to 96.5% for Qwen2.5-7B-Ins). Crucially, blind clinician evaluations confirmed BehaviorSFT-trained agents exhibit more realistic clinical behavior, striking a superior balance between helpful proactivity (e.g., timely, relevant suggestions) and necessary restraint (e.g., avoiding over-intervention) versus standard fine-tuning or explicit instructed agents.

cs.CL

Optimizing thermoelectric performance of graphene antidot lattices via quantum transport and machine-learning molecular dynamics simulations

Thermoelectric materials, which can convert waste heat to electricity or be utilized as solid-state coolers, hold promise for sustainable energy applications. However, optimizing thermoelectric performance remains a significant challenge due to the complex interplay between electronic and thermal transport properties. In this work, we systematically optimize $ZT$ in graphene antidot lattices (GALs), nanostructured graphene sheets with periodic nanopores characterized by two geometric parameters: the hexagonal unit cell side length $L$ and the antidot radius $R$. The lattice thermal conductivity is determined through machine-learned potential-driven molecular dynamics (MD) simulations, while electronic transport properties are computed using linear-scaling quantum transport in combination with MD trajectories based on a bond-length-dependent tight-binding model. This method is able to account for electron-phonon scattering, allowing access to diffusive transport in large-scale systems, overcoming limitations of previous methods based on nonequilibrium Green function formalism. Our results show that the introduction of the antidots effectively decouples lattice and electronic transport and lead to a favorable and significant violation of the Wiedemann-Franz law. We find that optimal $ZT$ values occur in GALs with intermediate $L$ and $R$, closely correlated with peak power factor values. Notably, thermoelectric performance peaks near room temperature, with maximal $ZT$ values approaching 2, highlighting GALs as promising candidates for high-performance thermoelectric energy conversion.

cond-mat.mes-hall

Guiding VLM Agents with Process Rewards at Inference Time for GUI Navigation

Recent advancements in visual language models (VLMs) have notably enhanced their capabilities in handling complex Graphical User Interface (GUI) interaction tasks. Despite these improvements, current frameworks often struggle to generate correct actions in challenging GUI environments. State-of-the-art commercial VLMs are black-boxes, and fine-tuning open-source VLMs for GUI tasks requires significant resources. Additionally, existing trajectory-level evaluation and refinement techniques frequently fall short due to delayed feedback and local optimization issues. To address these challenges, we propose an approach that guides VLM agents with process supervision by a reward model during GUI navigation and control at inference time. This guidance allows the VLM agent to optimize actions at each inference step, thereby improving performance in both static and dynamic environments. In particular, our method demonstrates significant performance gains in three GUI navigation tasks, achieving a 3.4% improvement in single step action accuracy for static environments, along with a around 33% increase in task success rate in one dynamic environment. With further integration of trajectory reflection and retry mechanisms, we also demonstrate even greater enhancement in task success.

cs.CL

Insight into the effect of force error on the thermal conductivity from machine-learned potentials

Machine-learned potentials (MLPs) have been extensively used to obtain the lattice thermal conductivity via atomistic simulations. However, the impact of force errors in various MLPs on thermal transport has not been widely recognized and remains to be fully understood. Here, we employ MLP-driven molecular dynamics (MD) and anharmonic lattice dynamics (LD) to systematically investigate how the calculated thermal conductivity varies with the force errors, using boron arsenide as a prototypical material. We consistently observe an underestimation of thermal conductivity in MD simulations with three different MLPs including the neuroevolution potential, deep potential, and moment tensor potential. We provide a robust extrapolation scheme based on controlled force noises via the Langevin thermostat to correct this underestimation. The corrected results achieve a good agreement with previous experimental measurement from 200 K to 600 K. In contrast, the thermal conductivity values from LD calculations with MLPs readily align with the experimental data, which is attributed to the much smaller effects of the force errors on the force-constant calculations.

cond-mat.mtrl-sci

Correcting force error-induced underestimation of lattice thermal conductivity in machine learning molecular dynamics

Machine learned potentials (MLPs) have been widely employed in molecular dynamics (MD) simulations to study thermal transport. However, literature results indicate that MLPs generally underestimate the lattice thermal conductivity (LTC) of typical solids. Here, we quantitatively analyze this underestimation in the context of the neuroevolution potential (NEP), which is a representative MLP that balances efficiency and accuracy. Taking crystalline silicon, GaAs, graphene, and PbTe as examples, we reveal that the fitting errors in the machine-learned forces against the reference ones are responsible for the underestimated LTC as they constitute external perturbations to the interatomic forces. Since the force errors of a NEP model and the random forces in the Langevin thermostat both follow a Gaussian distribution, we propose an approach to correcting the LTC by intentionally introducing different levels of force noises via the Langevin thermostat and then extrapolating to the limit of zero force error. Excellent agreement with experiments is obtained by using this correction for all the prototypical materials over a wide range of temperatures. Based on spectral analyses, we find that the LTC underestimation mainly arises from increased phonon scatterings in the low-frequency region caused by the random force errors.

cond-mat.mtrl-sci

Molecular dynamics simulations of heat transport using machine-learned potentials: A mini review and tutorial on GPUMD with neuroevolution potentials

Molecular dynamics (MD) simulations play an important role in understanding and engineering heat transport properties of complex materials. An essential requirement for reliably predicting heat transport properties is the use of accurate and efficient interatomic potentials. Recently, machine-learned potentials (MLPs) have shown great promise in providing the required accuracy for a broad range of materials. In this mini review and tutorial, we delve into the fundamentals of heat transport, explore pertinent MD simulation methods, and survey the applications of MLPs in MD simulations of heat transport. Furthermore, we provide a step-by-step tutorial on developing MLPs for highly efficient and predictive heat transport simulations, utilizing the neuroevolution potentials (NEPs) as implemented in the GPUMD package. Our aim with this mini review and tutorial is to empower researchers with valuable insights into cutting-edge methodologies that can significantly enhance the accuracy and efficiency of MD simulations for heat transport studies.

cond-mat.mtrl-sci

Magic angle in thermal conductivity of twisted bilayer graphene

We report a local minimum in thermal conductivity in twisted bilayer graphene (TBG) at the angle of 1.08$^\circ$, which corresponds to the 'magic angle' in the transition of several other reported properties. Within the supercell of a moiré lattice, different stacking modes generate phonon scattering sites which reduce the thermal conductivity of TBG. The thermal magic angle arises from the competition between the delocalization of atomic vibrational amplitudes and stresses on one hand, and the increased AA stacking density on the other hand. The former effect weakens the scattering strength of a single scatterer while the latter one increases the density of scatterers. The combination of these two effects eventually leads to the apparition of the highlighted irregularity in heat conduction. The manifestation of a magic angle, disclosing new thermal mechanisms at nanoscale, further uncovers the unique physics of two-dimensional materials.

cond-mat.mes-hall

Thermal conductivity minimum of graded superlattices due to phonon localization

The Anderson localization of thermal phonons has been shown only in few nano-structures with strong random disorder by the exponential decay of transmission to zero and a thermal conductivity maximum when increasing system length. In this work, we present a path to demonstrate the phonon localization with distinctive features in graded superlattices with short-range order and long-range disorder. A thermal conductivity minimum with system length appears due to the exponential decay of transmission to a non-zero constant, which is a feature of partial phonon localization caused by the moderate disorder. We provide clear evidence of localization through the combined analysis of the participation ratio, transmission, and real-space phonon number density distribution based on our quantum transport simulation. The present work would promote heat conduction engineering by localization via the wave nature of phonons.

cond-mat.mes-hall

Anharmonic phonon-phonon scattering at interface by non-equilibrium Green's function formalism

The understanding and modeling of inelastic scattering of thermal phonons at a solid/solid interface remain an open question. We present a fully quantum theoretical scheme to quantify the effect of anharmonic phonon-phonon scattering at an interface via non-equilibrium Green's function (NEGF) formalism. Based on the real-space scattering rate matrix, a decomposition of the interfacial spectral energy exchange is made into contributions from local and non-local anharmonic interactions, of which the former is shown to be predominant for high-frequency phonons whereas both are important for low-frequency phonons. The anharmonic decay of interfacial phonon modes is revealed to play a crucial role in bridging the bulk modes across the interface. The overall quantitative contribution of anharmonicity to thermal boundary conductance is found to be moderate. The present work promotes a deeper understanding of heat transport at the interface and an intuitive interpretation of anharmonic phonon NEGF formalism.

cond-mat.mes-hall

Interpretation of apparent thermal conductivity in finite systems from equilibrium molecular dynamics simulations

We propose a way to properly interpret the apparent thermal conductivity obtained for finite systems using equilibrium molecular dynamics simulations (EMD) with fixed or open boundary conditions in the transport direction. In such systems the heat current autocorrelation function develops negative values after a correlation time which is proportional to the length of the simulation cell in the transport direction. Accordingly, the running thermal conductivity develops a maximum value at the same correlation time and eventually decays to zero. By comparing EMD with nonequilibrium molecular dynamics (NEMD) simulations, we conclude that the maximum thermal conductivity from EMD in a system with domain length 2L is equal to the thermal conductivity from NEMD in a system with domain length L. This facilitates the use of nonperiodic-boundary EMD for thermal transport in finite samples in close correspondence to NEMD.

cond-mat.stat-mech

Influence of Boundaries and Thermostatting on Nonequilibrium Molecular Dynamics Simulations of Heat Conduction in Solids

Nonequilibrium molecular dynamics (NEMD) has been extensively used to study thermal transport at various length scales in many materials. In this method, two local thermostats at different temperatures are used to generate a nonequilibrium steady state with a constant heat flux. Conventionally, the thermal conductivity of a finite system is calculated as the ratio between the heat flux and the temperature gradient extracted from the linear part of the temperature profile away from the local thermostats. Here we show that, with a proper choice of the thermostat, the nonlinear part of the temperature profile should actually not be excluded in thermal transport calculations. We compare NEMD results against those from the atomistic Green's function method in the ballistic regime, and those from the homogeneous nonequilibrium molecular dynamics method in the ballistic-to-diffusive regime. These comparisons suggest that in all the transport regimes, one should directly calculate the thermal conductance from the temperature difference between the heat source and sink and, if needed, convert it to the thermal conductivity by multiplying it with the system length. Furthermore, we find that the Langevin thermostat outperforms the Nosé-Hoover (chain) thermostat in NEMD simulations because of its stochastic and local nature. We show that this is particularly important for studying asymmetric carbon-based nanostructures, for which the Nosé-Hoover thermostat can produce artifacts leading to unphysical thermal rectification. Our findings are important to obtain correct results from molecular dynamics simulations of nanoscale heat transport as the accuracy of the interatomic potentials is rapidly improving.

cond-mat.mes-hall

Native surface oxide turns alloyed silicon membranes into nanophononic metamaterials with ultra-low thermal conductivity

A detailed understanding of the relation between microscopic structure and phonon propagation at the nan oscale is essential to design materials with desired phononic and thermal properties.Here we uncover a new mechanism of phonon interaction in surface oxidized membranes, i.e., native oxide layers interact with phonons in ultra-thin silicon membranes through local resonances. The local resonances reduce the low frequency phonon group velocities and shorten their mean free path. This effect opens up a new strategy for ultralow thermal conductivity design as it complements the scattering mechanism which scatters higher frequency modes effectively. The combination of native oxide layer and alloying with germanium in concentration as small as 5% reduces the thermal conductivity of silicon membranes to 100 time lower than the bulk. In addition, the resonance mechanism produced by native oxide surface layers is particularly effective for thermal condutivity reduction even at very low temperatures, at which only low frequency modes are populated.

cond-mat.mtrl-sci

MoS2 Heterostructure with Tunable Phase Stability: Strain Induced Interlayer Covalent Bond Formation

Due to the distinguished properties offered by different structural phases of monolayer MoS2, phase engineering design are urgently required for achieving switchable structural phase. Strain engineering is widely accepted as a clean and flexible method, however, cannot be achieved in engineering monolayer MoS2 phase transition because the critical biaxial strain required (~15%) is much larger than measured elastic limit (~11%). In this study, employing density functional theoretical calculations, it has been found out that with the forming of heterostructure between MoS2 with buckled 2D materials such as silicence, germanene and stanene, only a small strain can trigger the phase transition. As being suggested by the constructed phase stability diagram, biaxial deformation as low as 3% in MoS2/silicene and MoS2/stanene sandwich structure, would be sufficient to induce the structural phase transition in MoS2 lattice. This strain falls well within experimental elastic limit, thus would be feasible to realize in experiment. The origin of such behavior can be understood as strain induced interlayer covalent bond formation, which finally make MoS2 lattice more sensitive to external strain. This theoretical work provides one realistic route for achieving flexible phase stabilities in experimental design.

cond-mat.mtrl-sci

Mechanical Tuning of Thermal Transport in a Molecular Junction

Understanding and controlling heat transport in molecular junctions would provide new routes to design nanoscale coupled electronic and phononic devices. Using first principles full quantum calculations, we tune thermal conductance of a molecular junction by mechanically compressing and extending a short alkane chain connected to graphene leads. We find that the thermal conductance of the compressed junction drops by half in comparison to the extended junction, making it possible to turn on and off the heat current. The low conductance of the off state does not vary by further approaching the leads and stems from the suppression of the transmission of the in--plane transverse and longitudinal channels. Furthermore, we show that misalignment of the leads does not reduce the conductance ratio. These results also contribute to the general understanding of thermal transport in molecular junctions.

cond-mat.mes-hall

Functionalization mediates heat transport in graphene nanoflakes

Self-heating is a severe problem for high-power microelectronic devices. Graphene and few-layer graphene have attracted tremendous attention for heat removal thanks to their extraordinarily high in-plane thermal conductivity. However, this high thermal conductivity undergoes severe degradations caused by the contact with the substrate and the functionalization-induced point defects. Here we show that thermal management of a micro heater can be substantially improved via introduction of alternative heat-escaping channels implemented with graphene-based film covalently bonded to functionalized graphene oxide through silane molecules. Theoretical and experimental results demonstrate a counter-intuitive enhancement of the thermal conductivity of such a graphene-based film. This increase in the in-plane thermal conductivity of supported graphene is accompanied by an improvement on the graphene-substrates thermal contact. Using infrared thermal imaging, we demonstrate that the temperature of the hotspots can be lowered by 12 $^o$C in transistors operating at 130 W mm$^{-2}$ , which corresponds to half of an order-of-magnitude increase in the device lifetime. Ab initio and molecular dynamics simulations reveal that the functionalization constrains the cross-plane scattering of low frequency phonons, which in turn enhances in-plane heat conduction of the bonded graphene film by recovering the long flexural phonon lifetime.

cond-mat.mes-hall

Classical to quantum transition of near-field heat transfer between two nanoparticles

Heat transfer between two silica clusters is investigated by using the non-equilibrium Green's function method. In the gap range between 4 Å and three times the cluster size, the thermal conductance decreases as predicted by the surface charge-charge interaction. Above five times the cluster size, the volume dipole-dipole interaction predominates. Finally, when the distance becomes smaller than 4 Å, a quantum interaction where the electrons of both clusters are shared takes place. This quantum interaction leads to the dramatic increase of the thermal coupling between neighbor clusters due to strong interactions. This study finally provides a description of the transition between radiation and heat conduction in gaps smaller than a few nanometers.

cond-mat.mes-hall