arXiv subjects

Shuya Liu

Publications and source records attributed to Shuya Liu.

6 recordsLinked to original sources

arXiv2026

A discrete duality finite volume method with harmonic average for semiconductor drift-diffusion equations

The stationary drift-diffusion model is widely used to model charge transport in semiconductor devices. Classical methods, such as the finite volume Scharfetter--Gummel (FVSG) method, perform well on high-quality Delaunay meshes but struggle on irregular or distorted meshes due to their reliance on Voronoi diagrams. To overcome this mesh limitation, this article introduces a new approach that integrates harmonic average stabilization into the discrete duality finite volume method (DDFV-HA). To validate our scheme, we compare DDFV-HA and FVSG for semiconductor simulations on both high- and low-quality meshes. Experiments show that DDFV-HA matches FVSG on high-quality meshes and is more reliable and accurate on low-quality meshes. Applying DDFV-HA to a real-world thyristor further confirms that it is well-suited for semiconductor simulations in complex, irregular domains where high-quality meshes are not easy to generate.

physics.comp-ph↗

arXiv2026

Position Paper: Unlocking the Potential of AI Researchers in Scientific Discovery-What Is Missing?

The potential of AI researchers in scientific discovery remains largely untapped. Over the past decade, AI for Science (AI4Science) publications in 145 Nature Index journals have increased fifteen-fold, yet they still account for less than 3% of the total publications. Drawing upon the Diffusion of Innovation theory, we project AI4Science's share of total publications to rise from 2.72% in 2024 to approximately 20% by 2050. Achieving this shift requires fully harnessing the potential of AI researchers, as nearly 95% of AI-driven research in these journals is led by experimental scientists. To facilitate this, we propose structured workflows and strategic interventions to position AI researchers at the forefront of scientific discovery. Specifically, we identify three critical pathways: equipping experimental scientists with accessible AI tools to amplify the impact of AI researchers, bridging cognitive and methodological gaps to enable more direct involvement in scientific discovery, and proactively fostering a thriving AI-driven scientific ecosystem. By addressing these challenges, we aim to empower AI researchers as key drivers of future scientific breakthroughs.

cs.CY↗

arXiv2026

Curriculum-guided multimodal representation learning enables generalizable prediction of nanomaterial-protein interactions

Nanomaterial-protein interactions (NPI) are pivotal to realizing the therapeutic and diagnostic potential of nanomaterials. Although AI promises to accelerate mechanistic understanding and enable rational nanomaterial design, robust generalization to unseen nanomaterials or proteins remains unresolved. Here, we present CuMMI (curriculum-guided multimodal interaction model), a generalizable, explainable, and transferable model designed to infer NPI across complex biological settings. CuMMI leverages a self-constructed million-scale NPI dataset and adopts a multi-stage curriculum centered on human plasma, with progressively broader biofluid exposure to enhance data coverage and generalizability. By integrating protein sequence, structure, and a text-encoded experimental context of 37 features, CuMMI captures complementary material-specific, biochemical, and environmental information. Sample-level quality weights are assigned to ensure full utilization of available data while mitigating low-confidence and sparsely recorded entries. Ablation studies highlight the most influential tabular features, clarifying their contribution to the prediction. Through rigorous external validation across independence-preserving temporal, nanomaterial-held-out, and protein-held-out evaluations, our framework consistently achieves good performance (mean of five classification metrics exceeding 0.75), highlighting its robustness and generalizability to unseen data. Furthermore, fine-tuning on independent gold-nanoparticle data and a held-out protein subset further delivers better performance than training from scratch with substantially fewer samples. Together, our approach enables generalizable and transferable NPI prediction and may accelerate in vitro research and applications of nanomaterials.

cs.LG↗

arXiv2025

Artificial ferroelectric-like hysteresis in antiferroelectrics with non-uniform disorder

Antiferroelectrics exhibit unique double-hysteresis polarization loops, which have garnered significant attention due to their potential applications such as energy storage, electromechanical transduction, as well as synapse devices. However, numerous antiferroelectric materials have been reported to display signs of hysteresis loops resembling those of ferroelectric materials, and a comprehensive understanding remains elusive. In this work, we provide a phenomenological model that reproduces such widely observed artificial ferroelectric hysteresis with a superposition of numerous disordered antiferroelectric loops that have varying antiferroelectric-to-ferroelectric transition fields, particularly when these field ranges intersect. Experimentally, we realized such artificial ferroelectric-like hysteresis loops in the prototypical antiferroelectric PbZrO$_3$ and PbHfO$_3$ thin films, by introducing non-uniform local disorder (e.g., defects) via fine-tuning of the film growth conditions. These ferroelectric-like states are capable of persisting for several hours prior to transitioning back into the thermodynamically stable antiferroelectric ground state. Those results provide insights into the fundamental impact of disorder on the AFE properties and new possibilities of disorder-tailored functions.

cond-mat.mtrl-sci↗

arXiv2025

Etching-free dual-lift-off for direct patterning of epitaxial oxide thin films

Although monocrystalline oxide films offer broad functional capabilities, their practical use is hampered by challenges in patterning. Traditional patterning relies on etching, which can be costly and prone to issues like film or substrate damage, under-etching, over-etching, and lateral etching. In this study, we introduce a dual-lift-off method for direct patterning of oxide films, circumventing the etching process and associated issues. Our method involves an initial lift-off of amorphous Sr$_3$Al$_2$O$_6$ or Sr$_4$Al$_2$O$_7$ ($a$SAO) through stripping the photoresist, followed by a subsequent lift-off of the functional oxide thin films by dissolving the $a$SAO layer. $a$SAO functions as a ``high-temperature photoresist", making it compatible with the high-temperature growth of monocrystalline oxides. Using this method, patterned ferromagnetic La$_{0.67}$Sr$_{0.33}$MnO$_{3}$ and ferroelectric BiFeO$_3$ were fabricated, accurately mirroring the shape of the photoresist. Our study presents a straightforward, flexible, precise, environmentally friendly, and cost-effective method for patterning high-quality oxide thin films.

cond-mat.mtrl-sci↗

arXiv2021

A Robotic System for Implant Modification in Single-stage Cranioplasty

Craniomaxillofacial reconstruction with patient-specific customized craniofacial implants (CCIs) is most commonly performed for large-sized skeletal defects. Because the exact size of skull resection may not be known prior to the surgery, in the single-stage cranioplasty, a large CCI is prefabricated and resized intraoperatively with a manual-cutting process provided by a surgeon. The manual resizing, however, may be inaccurate and significantly add to the operating time. This paper introduces a fast and non-contact approach for intraoperatively determining the exact contour of the skull resection and automatically resizing the implant to fit the resection area. Our approach includes four steps: First, a patient's defect information is acquired by a 3D scanner. Second, the scanned defect is aligned to the CCI by registering the scanned defect to the reconstructed CT model. Third, a cutting toolpath is generated from the contour of the scanned defect. Lastly, the large CCI is resized by a cutting robot to fit the resection area according to the given toolpath. To evaluate the resizing performance of our method, six different resection shapes were used in the cutting experiments. We compared the performance of our method to the performances of surgeon's manual resizing and an existing technique which collects the defect contour with an optical tracking system and projects the contour on the CCI to guide the manual modification. The results show that our proposed method improves the resizing accuracy by 56% compared to the surgeon's manual modification and 42% compared to the projection method.

cs.RO↗