arXiv subjects

Chenxi Yu

Publications and source records attributed to Chenxi Yu.

6 recordsLinked to original sources

arXiv2026

Scaling Neural Network Quantum States for Ab Initio Quantum Chemistry

Neural-network quantum states (NNQSs) can represent many-electron wave functions without explicitly enumerating the determinant space, but their accuracy depends jointly on model size and variational-optimization effort. Here we characterize this dependence for a physics-conditioned autoregressive NNQS trained separately on two six-molecule source benchmarks. Across eight model sizes and five optimization milestones, we find that model size and optimization steps jointly shape the energy error. The capacity advantage of larger models becomes more apparent with sufficient optimization, while the returns from additional optimization vary with model size. We capture this coupling using an interaction scaling law and quantify the cumulative compute of each evaluated configuration. The resulting error-compute Pareto frontiers provide a practical decision rule for jointly selecting model size and optimization steps under a given compute budget within the evaluated range. Furthermore, we find that this beneficial scaling trend persists during fine-tuning on held-out N$_2$. Pretrained models show decreasing error with increasing model size, with a steeper reduction following pretraining on the Hard benchmark. Together, these results place autoregressive neural quantum states within the broader landscape of empirical neural scaling and open a quantitative route toward the systematic scaling of neural quantum solvers for ab initio quantum chemistry.

physics.chem-ph↗

arXiv2026

Group Sequential Sample Size for Comparing Two Survival Probabilities at a Specific Time Point

We propose a novel method that simultaneously determines the sample size for testing two survival probabilities at a pre-specified ltime while guaranteeing type I error control in both fixed and group-sequential trial designs. Simulations across varying hypothesized differences, failure distributions, censoring proportions, and nominal powers demonstrate consistent performance, while interim analyses highlight reduced type I error and increased power at each look, regardless of the underlying failure time distribution or spending function. Importantly, our method is especially useful for evaluating survival outcomes at a fixed time in randomized trials where one treatment arm includes neoadjuvant therapy prior to surgery while the other involves surgery alone. Furthermore, it is advantageous when the proportional hazards assumption is not satisfied, as often occurs in immunotherapy trials with delayed or time-varying treatment effects or crossing survival curves. The method is also applicable to randomized phase II trials, where smaller sample sizes and the use of intermediate or surrogate time-to-event endpoints demand efficient data use and robust error control. We illustrate the approach with motivating examples in renal and prostate cancer. An accompanying R Shiny application enables investigators to compute sample sizes interactively, facilitating practical trial planning in diverse settings.

stat.ME↗

arXiv2026

Domain Walls Stabilized by Intrinsic Phonon Modes and Engineered Defects Enable Robust Ferroelectricity in HfO2

Ferroelectric $\mathrm{HfO}_2$ has attracted extensive research interest for its applications in AI era. The domain walls play a crucial role in phase structure stabilization and polarization switching of ferroelectric $\mathrm{HfO}_2$, however, a thorough understanding is still lacking. Here, we developed a unified framework based on phonon mode expansion to systematically study the effects of phonon modes and defects on domain wall structures. Using this approach combined with first-principle calculations, we revealed that the interface phonon modes play a key role in stability of domain walls; defects pin and stabilize ferroelectric domains, which in turn stabilizes the metastable orthorhombic phase and facilitates polarization switching. This provides an insight from the microscopic physics origin into the enhanced ferroelectricity in $\mathrm{HfO}_2$ by doping and defect engineering. Furthermore, the theoretically predicted domain structures and defect distributions were observed in La-doped $\mathrm{HfO}_2$ ferroelectric films by EELS and STEM experiments, which confirms the validity of our findings.

cond-mat.mtrl-sci↗

arXiv2026

Decoding the Complexity of Ferroelectric Orthorhombic HfO2: A Unified Mode Expansion Approach

The ferroelectricity in $\mathrm{HfO}_2$ thin films is widely attributed to the formation of a polar orthorhombic phase named OIII phase. However, the complexity of OIII phase originated from its low symmetry becomes an obstacle for studying ferroelectric properties of $\mathrm{HfO}_2$. Here, we developed a unified framework based on phonon mode expansion for studying ferroelectric $\mathrm{HfO}_2$. In this framework, phase structures, domain walls and switching paths of orthogonal crystal system can be studied from the same basis of mode analysis. The OIII phase and other orthogonal phases can be represented by the high-symmetry cubic phase with the excitation of cubic phonon modes, into which the complexity of orthogonal phases is faithfully coded. To present the capability of this mode expansion approach, we clarified the origin of orthorhombic stability from the energy functional of modes; enumerated inequivalent domain walls and calculated their stable criteria; and summarized all possible switching mechanisms. This unified framework can be used to simplify the study of domain wall structures and transition paths. Furthermore, it can provide a new perspective for ferroelectricity in $\mathrm{HfO}_2$ from phonon mode analysis.

cond-mat.mtrl-sci↗

arXiv2025

LatXGen: Towards Radiation-Free and Accurate Quantitative Analysis of Sagittal Spinal Alignment Via Cross-Modal Radiographic View Synthesis

Adolescent Idiopathic Scoliosis (AIS) is a complex three-dimensional spinal deformity, and accurate morphological assessment requires evaluating both coronal and sagittal alignment. While previous research has made significant progress in developing radiation-free methods for coronal plane assessment, reliable and accurate evaluation of sagittal alignment without ionizing radiation remains largely underexplored. To address this gap, we propose LatXGen, a novel generative framework that synthesizes realistic lateral spinal radiographs from posterior Red-Green-Blue and Depth (RGBD) images of unclothed backs. This enables accurate, radiation-free estimation of sagittal spinal alignment. LatXGen tackles two core challenges: (1) inferring sagittal spinal morphology changes from a lateral perspective based on posteroanterior surface geometry, and (2) performing cross-modality translation from RGBD input to the radiographic domain. The framework adopts a dual-stage architecture that progressively estimates lateral spinal structure and synthesizes corresponding radiographs. To enhance anatomical consistency, we introduce an attention-based Fast Fourier Convolution (FFC) module for integrating anatomical features from RGBD images and 3D landmarks, and a Spatial Deformation Network (SDN) to model morphological variations in the lateral view. Additionally, we construct the first large-scale paired dataset for this task, comprising 3,264 RGBD and lateral radiograph pairs. Experimental results demonstrate that LatXGen produces anatomically accurate radiographs and outperforms existing GAN-based methods in both visual fidelity and quantitative metrics. This study offers a promising, radiation-free solution for sagittal spine assessment and advances comprehensive AIS evaluation.

cs.CV↗

arXiv2024

EUFormer: Learning Driven 3D Spine Deformity Assessment with Orthogonal Optical Images

In clinical settings, the screening, diagnosis, and monitoring of adolescent idiopathic scoliosis (AIS) typically involve physical or radiographic examinations. However, physical examinations are subjective, while radiographic examinations expose patients to harmful radiation. Consequently, we propose a pipeline that can accurately determine scoliosis severity. This pipeline utilizes posteroanterior (PA) and lateral (LAT) RGB images as input to generate spine curve maps, which are then used to reconstruct the three-dimensional (3D) spine curve for AIS severity grading. To generate the 2D spine curves accurately and efficiently, we further propose an Efficient U-shape transFormer (EUFormer) as the generator. It can efficiently utilize the learned feature across channels, therefore producing consecutive spine curves from both PA and LAT views. Experimental results demonstrate superior performance of EUFormer on spine curve generation against other classical U-shape models. This finding demonstrates that the proposed method for grading the severity of AIS, based on a 3D spine curve, is more accurate when compared to using a 2D spine curve.

cs.GR↗