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Chenhui Zhu

Publications and source records attributed to Chenhui Zhu.

At least 19 recordsLinked to original sources
arXiv2026

Unlocking Latent Dimensions: Exploring Representations of Large-Scale X-ray Scattering Data using Variational Autoencoders

Scientific user facilities generate X-ray scattering data faster than traditional workflows can process them. We address this challenge across two settings, offline dataset exploration and live on-the-fly analysis. We train a domain-specific attention-based Convolutional Variational Autoencoder (C-VAE) on 1.5 million X-ray scattering images to learn low-dimensional representations capturing structural variation across diverse experimental conditions. The learned latent space reveals well-organized clusters and smooth trajectories reflecting experimental progression. It further supports controlled synthetic scattering image generation across diverse structural states. When deployed without retraining, the model organizes time-resolved film formation experiments at two synchrotron facilities into interpretable latent structures. Benchmarking against DINOv3 (ViT-7B), a general-purpose vision foundation model, demonstrates that domain-specific training yields more interpretable latent organization for scattering data. Both workflows are integrated within Latent Space Explorer, a component of the MLExchange platform, supporting interactive structural exploration across archived datasets and live experiments.

cs.LG↗
arXiv2026

Fourier Neural Operators with Least-Squares Readout Refit for Learning Random Obstacle-to-Solution Maps

We study operator learning for random obstacle-to-solution maps arising from elliptic variational inequalities with finite-band self-affine random obstacle fields. Instead of introducing an explicit truncated stochastic parametrization of the random input, we learn the map directly from sampled obstacle realizations on a fixed grid. This problem is challenging because the solution is governed not only by the obstacle field itself, but also by the induced contact set and free-boundary geometry. We introduce a post-training least-squares readout refit for the Fourier neural operator (FNO). After the FNO is trained end to end, its nonlinear backbone is frozen and the final affine readout is recomputed by solving the induced linear least-squares problem over all training samples and grid points. The refit yields the empirical squared-error optimal readout for the learned frozen features while leaving the nonlinear representation unchanged. We compare vanilla DeepONet, POD-DeepONet, a two-stage DeepONet baseline, FNO, and FNO with least-squares readout refit (FNO-LS) on two obstacle ensembles with different amplitude levels. Numerical results show that FNO-LS achieves the strongest overall performance among the tested models, particularly for higher-amplitude obstacles with more complex contact geometry. The method improves average field accuracy, contact-set recovery, and obstacle-violation metrics at low additional cost, especially when the FNO backbone is informative but not fully converged. These results suggest that least-squares readout refit is a simple and effective post-training enhancement for learning random obstacle-to-solution maps.

math.NA↗
arXiv2026

EGG: An Expert-Guided Agent Framework for Kernel Generation

High-performance GPU kernels are critical for reducing the exponentially growing computational costs of large language models (LLMs), but their development heavily relies on manual tuning by domain experts. While recent advances in LLM-based approaches show promise for automating kernel generation, they still struggle to achieve both correctness and high performance. This limitation primarily arises from the lack of domain-specific optimization guidance, hindering effective exploration of the optimization space. We propose EGG, an Expert-Guided Agent Framework for Kernel Generation, which incorporates expert optimization principles to guide LLMs' decisions. Inspired by expert workflows, we decompose kernel generation into two hierarchical stages: 1) algorithmic structure design, which establishes a high-quality computational structure foundation; 2) hardware-specific tuning, which performs targeted adjustments through parallel mapping, tensor tiling, and memory optimization. This staged decomposition defines explicit optimization objectives, structuring the design space to achieve progressive refinement. To this end, a stage-aware multi-agent collaboration mechanism is designed for inter and intra-stage context management, ensuring stable optimization trajectories. Experiments on KernelBench and real-world workloads show that EGG achieves a 2.13x average speedup over PyTorch, outperforming existing agent-based and RL-based approaches.

cs.AI↗
arXiv2026

Numerical Analysis of Stochastic Elliptic Variational Inequalities of the First Kind

This paper presents a numerical approach to the stochastic obstacle problem using the stochastic Galerkin (SG) method. Due to the low regularity of the solution, linear finite elements are employed in both the physical and random variable spaces. Properties of random fields and variational inequalities of the first kind are employed to establish the well-posedness of the problem. Finite element spaces are introduced to construct suitable approximation subspaces, and a comprehensive SG formulation is proposed to solve the stochastic obstacle problem. Well-posedness of the discrete formulation is shown and an optimal error estimate for the numerical solution in the $H^1$-norm is derived. Numerical experiments validate the effectiveness of the SG method, showing that both the expectation error and second moment error converge at a rate of $O(h)$ in the $H^1$-norm, consistent with theoretical predictions.

math.NA↗
arXiv2026

Development of a dual-phase xenon time projection chamber prototype for the RELICS experiment

The RELICS (REactor neutrino LIquid xenon Coherent elastic Scattering) experiment aims to detect coherent elastic neutrino-nucleus scattering from reactor antineutrinos using a dual-phase xenon time projection chamber. To validate the detector concept and ensure technical reliability for the full-scale experiment, a dedicated prototype was designed, constructed, and operated. This work presents an overview of the design, construction, and operational performance of the prototype, with emphasis on its major subsystems, including the TPC, cryogenic and xenon purification systems, slow control, and data acquisition. During operation, the detector demonstrated the capability to achieve a sub-keV energy threshold required for the RELICS physics program, as reflected by a measured single electron gain of 34.30~$\pm$~0.01~(stat.)~PE/e$^-$ and the successful detection of 0.27~keV L-shell decay events from $^{37}$Ar. In addition, essential data analysis techniques and simulation frameworks were developed and validated, establishing the methodological foundation for future RELICS operations. The successful construction and operation of this prototype confirm the feasibility of the core technologies and provide a crucial experimental basis for the final RELICS detector.

physics.ins-det↗
arXiv2026

Design and characterization of a photosensor system for the RELICS experiment

In this paper, we present the design and characterization of a photosensor system developed for the RELICS experiment. An extended dynamic range base was designed to mitigate photomultiplier tube (PMT) saturation caused by intense cosmic muon backgrounds in the surface-level RELICS detector. The system employs dual readout from the anode and the seventh dynode to extend the linear response range of the PMT. In particular, our characterization and measurements of Hamamatsu R8520-406 PMTs confirm stable operation under positive high-voltage bias, extending the linear response range by more than an order of magnitude. Furthermore, a model of PMT saturation and recovery was developed to evaluate the influence of cosmic muon signals in the RELICS detector. The results demonstrate the system capability to detect coherent elastic neutrino-nucleus scattering signals under surface-level cosmic backgrounds, and suggest the potential to extend the scientific reach of RELICS to MeV-scale interactions.

physics.ins-det↗
arXiv2026

Machine Learning Framework for Characterizing Processing-Structure Relationship in Block Copolymer Thin Films

The morphology of block copolymers (BCPs) critically influences material properties and applications. This work introduces a machine learning (ML)-enabled, high-throughput framework for analyzing grazing incidence small-angle X-ray scattering (GISAXS) data and atomic force microscopy (AFM) images to characterize BCP thin film morphology. A convolutional neural network was trained to classify AFM images by morphology type, achieving 97% testing accuracy. Classified images were then analyzed to extract 2D grain size measurements from the samples in a high-throughput manner. ML models were developed to predict morphological features based on processing parameters such as solvent ratio, additive type, and additive ratio. GISAXS-based properties were predicted with strong performances ($R^2$ > 0.75), while AFM-based property predictions were less accurate ($R^2$ < 0.60), likely due to the localized nature of AFM measurements compared to the bulk information captured by GISAXS. Beyond model performance, interpretability was addressed using Shapley Additive exPlanations (SHAP). SHAP analysis revealed that the additive ratio had the largest impact on morphological predictions, where additive provides the BCP chains with increased volume to rearrange into thermodynamically favorable morphologies. This interpretability helps validate model predictions and offers insight into parameter importance. Altogether, the presented framework combining high-throughput characterization and interpretable ML offers an approach to exploring and optimizing BCP thin film morphology across a broad processing landscape.

cond-mat.mtrl-sci↗
arXiv2025

Flowing Backwards: Improving Normalizing Flows via Reverse Representation Alignment

Normalizing Flows (NFs) are a class of generative models distinguished by a mathematically invertible architecture, where the forward pass transforms data into a latent space for density estimation, and the reverse pass generates new samples from this space. This characteristic creates an intrinsic synergy between representation learning and data generation. However, the generative quality of standard NFs is limited by poor semantic representations from log-likelihood optimization. To remedy this, we propose a novel alignment strategy that creatively leverages the invertibility of NFs: instead of regularizing the forward pass, we align the intermediate features of the generative (reverse) pass with representations from a powerful vision foundation model, demonstrating superior effectiveness over naive alignment. We also introduce a novel training-free, test-time optimization algorithm for classification, which provides a more intrinsic evaluation of the NF's embedded semantic knowledge. Comprehensive experiments demonstrate that our approach accelerates the training of NFs by over 3.3$\times$, while simultaneously delivering significant improvements in both generative quality and classification accuracy. New state-of-the-art results for NFs are established on ImageNet 64$\times$64 and 256$\times$256. Our code is available at https://github.com/MCG-NJU/FlowBack.

cs.CV↗
arXiv2025

MotionRAG: Motion Retrieval-Augmented Image-to-Video Generation

Image-to-video generation has made remarkable progress with the advancements in diffusion models, yet generating videos with realistic motion remains highly challenging. This difficulty arises from the complexity of accurately modeling motion, which involves capturing physical constraints, object interactions, and domain-specific dynamics that are not easily generalized across diverse scenarios. To address this, we propose MotionRAG, a retrieval-augmented framework that enhances motion realism by adapting motion priors from relevant reference videos through Context-Aware Motion Adaptation (CAMA). The key technical innovations include: (i) a retrieval-based pipeline extracting high-level motion features using video encoder and specialized resamplers to distill semantic motion representations; (ii) an in-context learning approach for motion adaptation implemented through a causal transformer architecture; (iii) an attention-based motion injection adapter that seamlessly integrates transferred motion features into pretrained video diffusion models. Extensive experiments demonstrate that our method achieves significant improvements across multiple domains and various base models, all with negligible computational overhead during inference. Furthermore, our modular design enables zero-shot generalization to new domains by simply updating the retrieval database without retraining any components. This research enhances the core capability of video generation systems by enabling the effective retrieval and transfer of motion priors, facilitating the synthesis of realistic motion dynamics.

cs.CV↗
arXiv2025

PixNerd: Pixel Neural Field Diffusion

The current success of diffusion transformers heavily depends on the compressed latent space shaped by the pre-trained variational autoencoder(VAE). However, this two-stage training paradigm inevitably introduces accumulated errors and decoding artifacts. To address the aforementioned problems, researchers return to pixel space at the cost of complicated cascade pipelines and increased token complexity. In contrast to their efforts, we propose to model the patch-wise decoding with neural field and present a single-scale, single-stage, efficient, end-to-end solution, coined as pixel neural field diffusion~(PixelNerd). Thanks to the efficient neural field representation in PixNerd, we directly achieved 2.15 FID on ImageNet $256\times256$ and 2.84 FID on ImageNet $512\times512$ without any complex cascade pipeline or VAE. We also extend our PixNerd framework to text-to-image applications. Our PixNerd-XXL/16 achieved a competitive 0.73 overall score on the GenEval benchmark and 80.9 overall score on the DPG benchmark.

cs.CV↗
arXiv2025

Enhancing nanoscale charged colloid crystallization near a metastable liquid binodal

Bottom-up assembly of nanocrystals (NCs) into ordered arrays, or superlattices (SLs), is a promising route to design materials with new functionalities, but the degree of control over assembly into functional structures remains challenging. Using electrostatics, rather than density, to tune the interactions between semiconductor NCs, we watch self-assembly proceeding through a metastable liquid phase. We systematically investigate the phase behavior as a function of quench conditions in situ and in real time using small angle X-ray scattering (SAXS). Through quantitative fitting to colloid, liquid, and SL models, we extract the time evolution of each phase and the system phase diagram, which we find to be consistent with short-range attractive interactions. Using the phase diagram's predictive power, we establish control of the self-assembly rate over three orders of magnitude, and identify one- and two-step self-assembly regimes, with only the latter implicating the metastable liquid as an intermediate. Importantly, the presence of the metastable liquid increases SL formation rates relative to the equivalent one-step pathway, and SL order counterintuitively increases with the rate, revealing a highly desirable and generalizable kinetic strategy to promote and enhance ordered assembly.

cond-mat.soft↗
arXiv2025

Adaptive AI decision interface for autonomous electronic material discovery

AI-powered autonomous experimentation (AI/AE) can accelerate materials discovery but its effectiveness for electronic materials is hindered by data scarcity from lengthy and complex design-fabricate-test-analyze cycles. Unlike experienced human scientists, even advanced AI algorithms in AI/AE lack the adaptability to make informative real-time decisions with limited datasets. Here, we address this challenge by developing and implementing an AI decision interface on our AI/AE system. The central element of the interface is an AI advisor that performs real-time progress monitoring, data analysis, and interactive human-AI collaboration for actively adapting to experiments in different stages and types. We applied this platform to an emerging type of electronic materials-mixed ion-electron conducting polymers (MIECPs) -- to engineer and study the relationships between multiscale morphology and properties. Using organic electrochemical transistors (OECT) as the testing-bed device for evaluating the mixed-conducting figure-of-merit -- the product of charge-carrier mobility and the volumetric capacitance (μC*), our adaptive AI/AE platform achieved a 150% increase in μC* compared to the commonly used spin-coating method, reaching 1,275 F cm-1 V-1 s-1 in just 64 autonomous experimental trials. A study of 10 statistically selected samples identifies two key structural factors for achieving higher volumetric capacitance: larger crystalline lamellar spacing and higher specific surface area, while also uncovering a new polymer polymorph in this material.

cond-mat.mtrl-sci↗
arXiv2025

Learning Human Skill Generators at Key-Step Levels

We are committed to learning human skill generators at key-step levels. The generation of skills is a challenging endeavor, but its successful implementation could greatly facilitate human skill learning and provide more experience for embodied intelligence. Although current video generation models can synthesis simple and atomic human operations, they struggle with human skills due to their complex procedure process. Human skills involve multi-step, long-duration actions and complex scene transitions, so the existing naive auto-regressive methods for synthesizing long videos cannot generate human skills. To address this, we propose a novel task, the Key-step Skill Generation (KS-Gen), aimed at reducing the complexity of generating human skill videos. Given the initial state and a skill description, the task is to generate video clips of key steps to complete the skill, rather than a full-length video. To support this task, we introduce a carefully curated dataset and define multiple evaluation metrics to assess performance. Considering the complexity of KS-Gen, we propose a new framework for this task. First, a multimodal large language model (MLLM) generates descriptions for key steps using retrieval argument. Subsequently, we use a Key-step Image Generator (KIG) to address the discontinuity between key steps in skill videos. Finally, a video generation model uses these descriptions and key-step images to generate video clips of the key steps with high temporal consistency. We offer a detailed analysis of the results, hoping to provide more insights on human skill generation. All models and data are available at https://github.com/MCG-NJU/KS-Gen.

cs.CV↗
arXiv2024

Reactor neutrino liquid xenon coherent elastic scattering experiment

Coherent elastic neutrino-nucleus scattering (CEvNS) provides a unique probe for neutrino properties Beyond the Standard Model (BSM) physics. REactor neutrino LIquid xenon Coherent Scattering experiment (RELICS), a proposed reactor neutrino program using liquid xenon time projection chamber (LXeTPC) technology, aims to investigate the CEvNS process of antineutrinos off xenon atomic nuclei. In this work, the design of the experiment is studied and optimized based on Monte Carlo (MC) simulations. To achieve a sufficiently low energy threshold for CEvNS detection, an ionization-only analysis channel is adopted for RELICS. A high emission rate of delayed electrons after a big ionization signal is the major background, leading to an analysis threshold of 120 photo-electrons in the CEvNS search. The second largest background, nuclear recoils induced by cosmic-ray neutrons, is suppressed via a passive water shield. The physics potential of RELICS is explored with a 32 kg*yr exposure at a baseline of 25 m from a reactor core with a 3 GW thermal power. In an energy range of 120 to 300 PE, corresponding to an average nuclear recoil from 0.63 to 1.36 keV considering the liquid xenon response and detector-related effect, we expect 4639.7 CEvNS and 1687.8 background events. The sensitivity of RELICS to the weak mixing angle is investigated at a low momentum transfer. Our study shows that RELICS can further improve the constraints on the non-standard neutrino interaction (NSI) compared to the current best results.

hep-ex↗
arXiv2024

A self-assembled periodic nanoporous framework in aqueous solutions of the DNA tetramer GCCG

The collective behavior of the shortest DNA oligomers in high concentration aqueous solutions is an unexplored frontier of DNA science and technology. Here we broaden the realm of DNA nanoscience by demonstrating that single-component aqueous solutions of the DNA 4-base oligomer GCCG can spontaneously organize into three-dimensional (3D) periodic mesoscale frameworks. This oligomer can form B-type double helices by Watson-Crick (WC) pairing, into tiled brickwork-like duplex strands, which arrange into mutually parallel arrays and form the nematic and columnar liquid crystal phases, as is typical for long WC chains. However, at DNA concentrations above 400mg/mL, these solutions nucleate and grow an additional mesoscale framework phase, comprising a periodic network on a three dimensional body-centered cubic (BCC) lattice. This lattice is an array of nodes (valence-8, each formed by a pair of quadruplexes of GCCG terminal Gs), connected with a separation of 6.6 nm by struts (6-GCCG-long WC duplexes). This 3D-ordered DNA framework is of low density (DNA volume fraction ~0.2), but, due to its 3D crystal structure, is osmotically incompressible over its phase range. Atomistic simulations confirm the stability of such structures, which promise to form the basis of novel families of simply and inexpensively made nanoscale frameworks for templating and selection applications.

cond-mat.mtrl-sci↗
arXiv2024

A twist-grain boundary (TGB) phase in aqueous solutions of the DNA tetramer GTAC

We report the observation of a Twist Grain Boundary (TGB) phase of DNA, a striking motif of three dimensional (3D) equilibrium self-assembly of the DNA tetramer 5'-GTAC-3', a base sequence that is self-complimentary, pairing to form 4-base long, blunt-end Watson/Crick (WC) duplexes. Hydrophobic blunt ends and liquid crystal ordering enable these short duplexes to aggregate into long-DNA-like columns, even though the double helix has a break every 4 bases. A further step assembles these columns into monolayer sheets in which the columns are mutually parallel, and, finally, these sheets stack into lamellar arrays in which the column axis of each layer rotates in helical fashion, through a 60 degree angle with each passage to the next layer. This reorientation in a left-handed TGB helix enables each 2nm diameter WC column to be parallel to, and to partially enter, the major grooves of its neighbors.

cond-mat.soft↗
arXiv2023

To be or not to be polar: the ferroelectric and antiferroelectric nematic phases

We report the properties of two new series of compounds that show the ferroelectric nematic phase in which the length of a terminal chain is varied. The longer the terminal chain, the weaker the dipole-dipole interactions of the molecules are along the director, and thus the lower the temperature at which the axially ferroelectric nematic phase is formed. For homologues of intermediate chain length, between the non-polar and ferroelectric nematic phases, there is a wide temperature range nematic phase with antiferroelectric character. The size of the antiparallel ferroelectric domains critically increases upon transition to the ferroelectric phase. In dielectric studies, both collective ("ferroelectric" and non-collective fluctuations are present, the "ferroelectric" mode softens weakly at the N-NX phase transition because the polar order in this phase is weak. The transition to the NF phase is characterized by a much stronger lowering of the mode relaxation frequency and an increase in its strength, typical critical behavior is observed.

cond-mat.soft↗