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Researcher profile

Yi Xia

Yi Xia contributes to research discovery and scholarly infrastructure.

ResearcherAffiliation not importedOpen to collaborate
cond-mat.mtrl-sciComputer Visionquant-phArtificial IntelligenceMachine Learningphysics.comp-phphysics.opticsq-fin.RM

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Published work

9 published item(s)

preprint2026arXiv

Data-Driven Exploration and Insights into Temperature-Dependent Phonons in Inorganic Materials

Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions of vibrational properties in large materials databases rely on the harmonic approximation and overlook crucial temperature-dependent anharmonic effects. Here, we present a scalable computational framework that combines machine learning interatomic potentials, anharmonic lattice dynamics, and high-throughput calculations to investigate temperature-dependent phonons across thousands of materials. By fine-tuning the universal M3GNet interatomic potential using high-quality phonon data, we improve phonon prediction accuracy by a factor of four while preserving computational efficiency. Integrating this refined model into a high-throughput implementation of the stochastic self-consistent harmonic approximation, we compute temperature-dependent phonons for 4,669 inorganic compounds. Our analysis identifies systematic elemental and structural trends governing anharmonic phonon renormalization, with particularly strong manifestations in alkali metals, perovskite-derived frameworks, and related systems. Machine learning models trained on this dataset identify key atomic-scale features driving strong anharmonicity, including weak bonding, large atomic radii, and specific coordination motifs. First-principles validation confirms that anharmonic effects can dramatically alter lattice thermal conductivity by factors of two to four in some materials. This work establishes a robust and efficient data-driven approach for predicting finite-temperature phonon behavior, offering new pathways for the design and discovery of materials with tailored thermal and vibrational properties.

0 citations0 reviewsNo code linkedOpen access
preprint2026arXiv

Where Reliability Lives in Vision-Language Models: A Mechanistic Study of Attention, Hidden States, and Causal Circuits

A pervasive intuition holds that vision-language models (VLMs) are most trustworthy when their attention maps look sharp: concentrated attention on the queried region should imply a confident, calibrated answer. We test this Attention-Confidence Assumption directly. We instrument three open-weight VLM families (LLaVA-1.5, PaliGemma, Qwen2-VL; 3-7B parameters) with a unified mechanistic pipeline -- the VLM Reliability Probe (VRP) -- that compares attention structure, generation dynamics, and hidden-state geometry against a single correctness label. Three results emerge. (i) Attention structure is a near-zero predictor of correctness (R_pb(C_k,y)=0.001, 95% CI [-0.034,0.036]; R_pb(H_s,y)=-0.012, [-0.047,0.024] on a pooled n=3,090 split), even though attention remains causally necessary for feature extraction (top-30% patch masking drops accuracy by 8.2-11.3 pp, p<0.001). (ii) Reliability becomes legible later in the computation: a single hidden-state linear probe reaches AUROC>0.95 on POPE for two of three families, and self-consistency at K=10 is the strongest behavioral predictor we measure at 10x inference cost (R_pb=0.43). (iii) Causal neuron-level ablations expose a sharp architectural split with direct monitor-design implications: late-fusion LLaVA concentrates reliability in a fragile late bottleneck (-8.3 pp object-identification accuracy after top-5 probe-neuron ablation), whereas early-fusion PaliGemma and Qwen2-VL distribute it widely and absorb destruction of ~50% of their peak-layer hidden dimension with <=1 pp degradation. The takeaway is narrow but consequential: in 3-7B VLMs, reliability is read more reliably off hidden-state geometry, layer-wise margin formation, and sparse late-layer circuits than off attention-map sharpness.

0 citations0 reviewsNo code linkedOpen access
preprint2024arXiv

Leveraging SAM for Single-Source Domain Generalization in Medical Image Segmentation

Domain Generalization (DG) aims to reduce domain shifts between domains to achieve promising performance on the unseen target domain, which has been widely practiced in medical image segmentation. Single-source domain generalization (SDG) is the most challenging setting that trains on only one source domain. Although existing methods have made considerable progress on SDG of medical image segmentation, the performances are still far from the applicable standards when faced with a relatively large domain shift. In this paper, we leverage the Segment Anything Model (SAM) to SDG to greatly improve the ability of generalization. Specifically, we introduce a parallel framework, the source images are sent into the SAM module and normal segmentation module respectively. To reduce the calculation resources, we apply a merging strategy before sending images to the SAM module. We extract the bounding boxes from the segmentation module and send the refined version as prompts to the SAM module. We evaluate our model on a classic DG dataset and achieve competitive results compared to other state-of-the-art DG methods. Furthermore, We conducted a series of ablation experiments to prove the effectiveness of the proposed method. The code is publicly available at https://github.com/SARIHUST/SAMMed.

0 citations0 reviewsNo code linkedOpen access
preprint2021arXiv

Optimal Band Structure for Thermoelectrics with Realistic Scattering and Bands

Understanding how to optimize electronic band structures for thermoelectrics is a topic of long-standing interest in the community. Prior models have been limited to simplified bands and/or scattering models. In this study, we apply more rigorous scattering treatments to more realistic model band structures - upward-parabolic bands that inflect to an inverted parabolic behavior - including cases of multiple bands. In contrast to common descriptors (e.g., quality factor and complexity factor), the degree to which multiple pockets improve thermoelectric performance is bounded by interband scattering and the relative shapes of the bands. We establish that extremely anisotropic `flat-and-dispersive&#39; bands, although best-performing in theory, may not represent a promising design strategy in practice. Critically, we determine optimum bandwidth, dependent on temperature and lattice thermal conductivity, from perfect transport cutoffs that can in theory significantly boost $zT$ beyond the values attainable through intrinsic band structures alone. Our analysis should be widely useful as the thermoelectric research community eyes $zT>3$.

0 citations0 reviewsNo code linkedOpen access
preprint2021arXiv

Optimal management of DC pension fund under relative performance ratio and VaR constraint

In this paper, we investigate the optimal management of defined contribution (abbr. DC) pension plan under relative performance ratio and Value-at-Risk (abbr. VaR) constraint. Inflation risk is introduced in this paper and the financial market consists of cash, inflation-indexed zero coupon bond and a stock. The goal of the pension manager is to maximize the performance ratio of the real terminal wealth under VaR constraint. An auxiliary process is introduced to transform the original problem into a self-financing problem first. Combining linearization method, Lagrange dual method, martingale method and concavification method, we obtain the optimal terminal wealth under different cases. For convex penalty function, there are fourteen cases while for concave penalty function, there are six cases. Besides, when the penalty function and reward function are both power functions, the explicit forms of the optimal investment strategies are obtained. Numerical examples are shown in the end of this paper to illustrate the impacts of the performance ratio and VaR constraint.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Demonstration of a Reconfigurable Entangled Radiofrequency-Photonic Sensor Network

Quantum metrology takes advantage of nonclassical resources such as entanglement to achieve a sensitivity level below the standard quantum limit. To date, almost all quantum-metrology demonstrations are restricted to improving the measurement performance at a single sensor, but a plethora of applications require multiple sensors that work jointly to tackle distributed sensing problems. Here, we propose and experimentally demonstrate a reconfigurable sensor network empowered by continuous-variable (CV) multipartite entanglement. Our experiment establishes a connection between the entanglement structure and the achievable quantum advantage in different distributed sensing problems. The demonstrated entangled sensor network is composed of three sensor nodes each equipped with an electro-optic transducer for the detection of radiofrequency (RF) signals. By properly tailoring the CV multipartite entangled states, the entangled sensor network can be reconfigured to maximize the quantum advantage in distributed RF sensing problems such as measuring the angle of arrival of an RF field. The rich physics of CV multipartite entanglement unveiled by our work would open a new avenue for distributed quantum sensing and would lead to applications in ultrasensitive positioning, navigation, and timing.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

High Thermoelectric Performance and Defect Energetics of Multi-pocketed Full-Heusler Compounds

We report first-principles density-functional study of electron-phonon interactions and thermoelectric transport properties of full-Heusler compounds Sr$_{2}$BiAu and Sr$_{2}$SbAu. Our results show that ultrahigh intrinsic bulk thermoelectric performance across a wide range of temperatures is physically possible and point to the presence of multiply degenerate and highly dispersive carrier pockets as the key factor for achieving it. Sr$_{2}$BiAu, which features ten energy-aligned low effective mass pockets (six along $Γ-X$ and four at $L$), is predicted to deliver $n$-type $zT=0.4-4.9$ at $T=100-700$~K. Comparison with the previously investigated Ba$_{2}$BiAu compound shows that the additional $L$-pockets in Sr$_{2}$BiAu significantly increase its low-temperature power factor to a maximum value of $12$~mW~m$^{-1}$~K$^{-2}$ near $T=300$~K. However, at high temperatures the power factor of Sr$_{2}$BiAu drops below that of Ba$_{2}$BiAu because the $L$ states are heavier and subject to strong scattering by phonon deformation as opposed to the lighter $Γ-X$ states that are limited by polar-optical scattering. Sr$_{2}$SbAu is predicted to deliver lower $n$-type of $zT=3.4$ at $T=750$~K due to appreciable misalignment between the $L$ and $Γ-X$ carrier pockets, generally heavier scattering, and slightly higher lattice thermal conductivity. Soft acoustic modes, responsible for low lattice thermal conductivity, also increase vibrational entropies and high-temperature stability of the Heusler compounds, suggesting that their experimental synthesis may be feasible. The dominant intrinsic defects are found to be Au vacancies, which drive the Fermi level towards the conduction band and work in favor of $n$-doping.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Microscopic Mechanisms of Glass-Like Lattice Thermal Transport in Cubic Cu$_{12}$Sb$_{4}$S$_{13}$ Tetrahedrites

Materials based on cubic tetrahedrites (Cu$_{12}$Sb$_{4}$S$_{13}$) are useful thermoelectrics with unusual thermal and electrical transport properties, such as very low and nearly temperature-independent lattice thermal conductivity ($κ_{L}$). We explain the microscopic origin of the glass-like $κ_{L}$ in Cu$_{12}$Sb$_{4}$S$_{13}$ by explicitly treating anharmonicity up to quartic terms for both phonon energies and phonon scattering rates. We show that the strongly unstable phonon modes associated with trigonally coordinated Cu atoms are anharmonically stabilized above approximately $100$ K and continue hardening with increasing temperature, in accord with experimental data. This temperature induced hardening effect reduces scattering of heat carrying acoustic modes by reducing the available phase space for three-phonon processes, thereby balancing the conventional $\propto T$ increase in scattering due to phonon population and yielding nearly temperature-independent $κ_{L}$. Furthermore, we find that very strong phonon broadening lead to a qualitative breakdown of the conventional phonon-gas model and modify the dominant heat transport mechanism from the particle-like phonon wave packet propagation to incoherent tunneling described by off-diagonal terms in the heat-flux operator, which are typically prevailing in glasses and disordered crystals. Our work paves the way to a deeper understanding of glass-like thermal conductivity in complex crystals with strong anharmonicity.

0 citations0 reviewsNo code linkedOpen access
preprint2010arXiv

Equivalent Circuit Description of Non-compensated n-p Codoped TiO2 as Intermediate Band Solar Cells

The novel concept of non-compensated n-p codoping has made it possible to create tunable intermediate bands in the intrinsic band gap of TiO2, making the codoped TiO2 a promising material for developing intermediate band solar cells (IBSCs). Here we investigate the quantum efficiency of such IBSCs within two scenarios - with and without current extracted from the extended intermediate band. Using the ideal equivalent circuit model, we find that the maximum efficiency of 57% in the first scenario and 53% in the second are both much higher than the Shockley-Queisser limit from single gap solar cells. We also obtain various key quantities of the circuits, a useful step in realistic development of TiO2 based solar cells invoking device integration. These equivalent circuit results are also compared with the efficiencies obtained directly from consideration of electron transition between the energy bands, and both approaches reveal the intriguing existence of double peaks in the maximum quantum efficiency as a function of the relative location of IBs.

0 citations0 reviewsNo code linkedOpen access