arXiv subjects

Qiang Zhu

Publications and source records attributed to Qiang Zhu.

At least 55 records · Page 3Linked to original sources

arXiv2025

Blind Video Super-Resolution based on Implicit Kernels

Blind video super-resolution (BVSR) is a low-level vision task which aims to generate high-resolution videos from low-resolution counterparts in unknown degradation scenarios. Existing approaches typically predict blur kernels that are spatially invariant in each video frame or even the entire video. These methods do not consider potential spatio-temporal varying degradations in videos, resulting in suboptimal BVSR performance. In this context, we propose a novel BVSR model based on Implicit Kernels, BVSR-IK, which constructs a multi-scale kernel dictionary parameterized by implicit neural representations. It also employs a newly designed recurrent Transformer to predict the coefficient weights for accurate filtering in both frame correction and feature alignment. Experimental results have demonstrated the effectiveness of the proposed BVSR-IK, when compared with four state-of-the-art BVSR models on three commonly used datasets, with BVSR-IK outperforming the second best approach, FMA-Net, by up to 0.59 dB in PSNR. Source code will be available at https://github.com/QZ1-boy/BVSR-IK.

cs.CV↗

arXiv2025

FCVSR: A Frequency-aware Method for Compressed Video Super-Resolution

Compressed video super-resolution (SR) aims to generate high-resolution (HR) videos from the corresponding low-resolution (LR) compressed videos. Recently, some compressed video SR methods attempt to exploit the spatio-temporal information in the frequency domain, showing great promise in super-resolution performance. However, these methods do not differentiate various frequency subbands spatially or capture the temporal frequency dynamics, potentially leading to suboptimal results. In this paper, we propose a deep frequency-based compressed video SR model (FCVSR) consisting of a motion-guided adaptive alignment (MGAA) network and a multi-frequency feature refinement (MFFR) module. Additionally, a frequency-aware contrastive loss is proposed for training FCVSR, in order to reconstruct finer spatial details. The proposed model has been evaluated on three public compressed video super-resolution datasets, with results demonstrating its effectiveness when compared to existing works in terms of super-resolution performance (up to a 0.14dB gain in PSNR over the second-best model) and complexity.

cs.CV↗

arXiv2025

Direct Deoxygenation of Phenol over Fe-based Bimetallic Surfaces using On-the-fly Surrogate Models

We present an accelerated nudged elastic band (NEB) study of phenol direct deoxygenation (DDO) on Fe-based bimetallic surfaces using a recently developed Gaussian process regression (GPR) calculator. Our test calculations demonstrate that the GPR calculator achieves up to 3x speedup compared to conventional density functional theory (DFT) calculations while maintaining high accuracy, with energy barrier errors below 0.015 eV. Using GPR-NEB, we systematically examine the DDO mechanism on pristine Fe(110) and surfaces modified with Co and Ni in both top and subsurface layers. Our results show that subsurface Co and Ni substitutions preserve favorable thermodynamics and kinetics for both C-O bond cleavage and C-H bond formation, comparable to those on the pristine Fe(110) surface. In contrast, top-layer substitutions generally increase the C-O bond cleavage barrier, render the step endothermic, and result in significantly higher reverse reaction rates, making DDO unfavorable on these surfaces. This work demonstrates both the effectiveness of GRR-accelerated transition state searches for complex surface reactions and provides insights into rational design of bimetallic catalysts for selective deoxygenation.

cond-mat.mtrl-sci↗

arXiv2025

AI-Assisted Rapid Crystal Structure Generation Towards a Target Local Environment

In the field of material design, traditional crystal structure prediction approaches require extensive structural sampling through computationally expensive energy minimization methods using either force fields or quantum mechanical simulations. While emerging artificial intelligence (AI) generative models have shown great promise in generating realistic crystal structures more rapidly, most existing models fail to account for the unique symmetries and periodicity of crystalline materials, and they are limited to handling structures with only a few tens of atoms per unit cell. Here, we present a symmetry-informed AI generative approach called Local Environment Geometry-Oriented Crystal Generator (LEGO-xtal) that overcomes these limitations. Our method generates initial structures using AI models trained on an augmented small dataset, and then optimizes them using machine learning structure descriptors rather than traditional energy-based optimization. We demonstrate the effectiveness of LEGO-xtal by expanding from 25 known low-energy sp2 carbon allotropes to over 1,700, all within 0.5 eV/atom of the ground-state energy of graphite. This framework offers a generalizable strategy for the targeted design of materials with modular building blocks, such as metal-organic frameworks and next-generation battery materials.

cond-mat.mtrl-sci↗

arXiv2025

Style-Aligned Image Composition for Robust Detection of Abnormal Cells in Cytopathology

Challenges such as the lack of high-quality annotations, long-tailed data distributions, and inconsistent staining styles pose significant obstacles to training neural networks to detect abnormal cells in cytopathology robustly. This paper proposes a style-aligned image composition (SAIC) method that composes high-fidelity and style-preserved pathological images to enhance the effectiveness and robustness of detection models. Without additional training, SAIC first selects an appropriate candidate from the abnormal cell bank based on attribute guidance. Then, it employs a high-frequency feature reconstruction to achieve a style-aligned and high-fidelity composition of abnormal cells and pathological backgrounds. Finally, it introduces a large vision-language model to filter high-quality synthesis images. Experimental results demonstrate that incorporating SAIC-synthesized images effectively enhances the performance and robustness of abnormal cell detection for tail categories and styles, thereby improving overall detection performance. The comprehensive quality evaluation further confirms the generalizability and practicality of SAIC in clinical application scenarios. Our code will be released at https://github.com/Joey-Qi/SAIC.

cs.CV↗

arXiv2025

Compressed Video Super-Resolution based on Hierarchical Encoding

This paper presents a general-purpose video super-resolution (VSR) method, dubbed VSR-HE, specifically designed to enhance the perceptual quality of compressed content. Targeting scenarios characterized by heavy compression, the method upscales low-resolution videos by a ratio of four, from 180p to 720p or from 270p to 1080p. VSR-HE adopts hierarchical encoding transformer blocks and has been sophisticatedly optimized to eliminate a wide range of compression artifacts commonly introduced by H.265/HEVC encoding across various quantization parameter (QP) levels. To ensure robustness and generalization, the model is trained and evaluated under diverse compression settings, allowing it to effectively restore fine-grained details and preserve visual fidelity. The proposed VSR-HE has been officially submitted to the ICME 2025 Grand Challenge on VSR for Video Conferencing (Team BVI-VSR), under both the Track 1 (General-Purpose Real-World Video Content) and Track 2 (Talking Head Videos).

eess.IV↗

arXiv2025

SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models

Generating novel crystalline materials has the potential to lead to advancements in fields such as electronics, energy storage, and catalysis. The defining characteristic of crystals is their symmetry, which plays a central role in determining their physical properties. However, existing crystal generation methods either fail to generate materials that display the symmetries of real-world crystals, or simply replicate the symmetry information from examples in a database. To address this limitation, we propose SymmCD, a novel diffusion-based generative model that explicitly incorporates crystallographic symmetry into the generative process. We decompose crystals into two components and learn their joint distribution through diffusion: 1) the asymmetric unit, the smallest subset of the crystal which can generate the whole crystal through symmetry transformations, and; 2) the symmetry transformations needed to be applied to each atom in the asymmetric unit. We also use a novel and interpretable representation for these transformations, enabling generalization across different crystallographic symmetry groups. We showcase the competitive performance of SymmCD on a subset of the Materials Project, obtaining diverse and valid crystals with realistic symmetries and predicted properties.

cond-mat.mtrl-sci↗

arXiv2025

GPR_calculator: An On-the-Fly Surrogate Model to Accelerate Massive Nudged Elastic Band Calculations

We present GPR_calculator, a package based on Python and C++ programming languages to build an on-the-fly surrogate model using Gaussian Process Regression (GPR) to approximate expensive electronic structure calculations. The key idea is to dynamically train a GPR model during the simulation that can accurately predict energies and forces with uncertainty quantification. When the uncertainty is high, the expensive electronic structure calculation is performed to obtain the ground truth data, which is then used to update the GPR model. To illustrate the power of GPR_calculator, we demonstrate its application in Nudged Elastic Band (NEB) simulations of surface diffusion and reactions, achieving 3-10 times acceleration compared to pure ab initio calculations. The source code is available at https://github.com/MaterSim/GPR_calculator.

cond-mat.mtrl-sci↗

arXiv2025

Distilling Multi-view Diffusion Models into 3D Generators

We introduce DD3G, a formulation that Distills a multi-view Diffusion model (MV-DM) into a 3D Generator using gaussian splatting. DD3G compresses and integrates extensive visual and spatial geometric knowledge from the MV-DM by simulating its ordinary differential equation (ODE) trajectory, ensuring the distilled generator generalizes better than those trained solely on 3D data. Unlike previous amortized optimization approaches, we align the MV-DM and 3D generator representation spaces to transfer the teacher's probabilistic flow to the student, thus avoiding inconsistencies in optimization objectives caused by probabilistic sampling. The introduction of probabilistic flow and the coupling of various attributes in 3D Gaussians introduce challenges in the generation process. To tackle this, we propose PEPD, a generator consisting of Pattern Extraction and Progressive Decoding phases, which enables efficient fusion of probabilistic flow and converts a single image into 3D Gaussians within 0.06 seconds. Furthermore, to reduce knowledge loss and overcome sparse-view supervision, we design a joint optimization objective that ensures the quality of generated samples through explicit supervision and implicit verification. Leveraging existing 2D generation models, we compile 120k high-quality RGBA images for distillation. Experiments on synthetic and public datasets demonstrate the effectiveness of our method. Our project is available at: https://qinbaigao.github.io/DD3G_project/

cs.CV↗

arXiv2025

Atomistic Modeling of Martensitic Phase Transition in Hexamethylbenzene

Materials exhibiting a martensitic phase transition are essential for applications in shape memory alloys, actuators and sensors. Hexamethylbenzene (HMB) has long been considered as a classical example of ferroelastic organic crystals since Mnyukh's pioneering work in 1970s. However, the atomistic mechanism underlying this phase transition has never been clarified. In this work, we present a direct molecular dynamics simulation to investigate the phase transition mechanism in HMB. For the first time, we report a simulation results that can accurately reproduce both the transition temperature and hysteresis loop observed in previous experimental studies. By analyzing the MD trajectories, the potential energy surface, we identified that a low-barrier atomic sliding mode along the close-packed (11$\overline{1}$) plane of the low-temperature phase is the key to trigger the phase transition at the critical temperature window. This is further confirmed by the observed continuous softening of shear modulus around the transition window. Our results demonstrate that the integration of various atomistic modeling techniques can provide invaluable insight into the martensitic phase transition mechanisms in organic crystals and guide the development of new organic martensites.

cond-mat.mtrl-sci↗

arXiv2024

CPGA: Coding Priors-Guided Aggregation Network for Compressed Video Quality Enhancement

Recently, numerous approaches have achieved notable success in compressed video quality enhancement (VQE). However, these methods usually ignore the utilization of valuable coding priors inherently embedded in compressed videos, such as motion vectors and residual frames, which carry abundant temporal and spatial information. To remedy this problem, we propose the Coding Priors-Guided Aggregation (CPGA) network to utilize temporal and spatial information from coding priors. The CPGA mainly consists of an inter-frame temporal aggregation (ITA) module and a multi-scale non-local aggregation (MNA) module. Specifically, the ITA module aggregates temporal information from consecutive frames and coding priors, while the MNA module globally captures spatial information guided by residual frames. In addition, to facilitate research in VQE task, we newly construct the Video Coding Priors (VCP) dataset, comprising 300 videos with various coding priors extracted from corresponding bitstreams. It remedies the shortage of previous datasets on the lack of coding information. Experimental results demonstrate the superiority of our method compared to existing state-of-the-art methods. The code and dataset will be released at https://github.com/VQE-CPGA/CPGA.git .

eess.IV↗

arXiv2024

Electrical Control Grain Dimensionality with Multilevel Magnetic Anisotropy

In alignment with the increasing demand for larger storage capacity and longer data retention, electrical control of magnetic anisotropy has been a research focus in the realm of spintronics. Typically, magnetic anisotropy is determined by grain dimensionality, which is set during the fabrication of magnetic thin films. Despite the intrinsic correlation between magnetic anisotropy and grain dimensionality, there is a lack of experimental evidence for electrically controlling grain dimensionality, thereby impeding the efficiency of magnetic anisotropy modulation. Here, we demonstrate an electric field control of grain dimensionality and prove it as the active mechanism for tuning interfacial magnetism. The reduction in grain dimensionality is associated with a transition from ferromagnetic to superparamagnetic behavior. We achieve a non-volatile and reversible modulation of the coercivity in both the ferromagnetic and superparamagnetic regimes. Subsequent electrical and elemental analysis confirms the variation in grain dimensionality upon the application of gate voltages, revealing a transition from a multidomain to a single-domain state accompanied by a reduction in grain dimensionality. Furthermore, we exploit the influence of grain dimensionality on domain wall motion, extending its applicability to multilevel magnetic memory and synaptic devices. Our results provide a strategy for tuning interfacial magnetism through grain size engineering for advancements in high-performance spintronics.

cond-mat.mtrl-sci↗

arXiv2024

Automated High-throughput Organic Crystal Structure Prediction via Population-based Sampling

With advancements in computational molecular modeling and powerful structure search methods, it is now possible to systematically screen crystal structures for small organic molecules. In this context, we introduce the Python package High-throughput Organic Crystal Structure Prediction (HTOCSP), which enables the prediction and screening of crystal packing for small organic molecules in an automated, high-throughput manner. Specifically, we describe the workflow, which encompasses molecular analysis, force field generation, and crystal generation and sampling, all within customized constraints based on user input. We demonstrate the application of \texttt{HTOCSP} by systematically screening organic crystals for 100 molecules using different sampling strategies and force field options. Furthermore, we analyze the benchmark results to understand the underlying factors that influence the complexity of the crystal energy landscape. Finally, we discuss the current limitations of the package and potential future extensions.

cond-mat.mtrl-sci↗

arXiv2024

PyLRO: A Python Calculator for Analyzing Long Range Structural Order

We present PyLRO, an open-source Python calculator designed to detect, quantify, and display long-range order in periodic structures. The program's design methodology, workflow, and approach to order quantification are described and demonstrated using a simple toy model. Additionally, we apply PyLRO to a series of metastable AlPO4 structural intermediates from a prior high-pressure study, demonstrating how to compute and visualize structural order in all directions on a Miller sphere. We further highlight the program's capabilities through a high-throughput analysis of structural patterns in the pressure-induced amorphization of AlPO4, revealing atomistic insights within specific energy regions of massive amorphous structures. These results suggest that PyLRO can be a valuable tool for investigating crystal-amorphous transition in materials research.

cond-mat.mtrl-sci↗

arXiv2024

End-to-End Reaction Field Energy Modeling via Deep Learning based Voxel-to-voxel Transform

In computational biochemistry and biophysics, understanding the role of electrostatic interactions is crucial for elucidating the structure, dynamics, and function of biomolecules. The Poisson-Boltzmann (PB) equation is a foundational tool for modeling these interactions by describing the electrostatic potential in and around charged molecules. However, solving the PB equation presents significant computational challenges due to the complexity of biomolecular surfaces and the need to account for mobile ions. While traditional numerical methods for solving the PB equation are accurate, they are computationally expensive and scale poorly with increasing system size. To address these challenges, we introduce PBNeF, a novel machine learning approach inspired by recent advancements in neural network-based partial differential equation solvers. Our method formulates the input and boundary electrostatic conditions of the PB equation into a learnable voxel representation, enabling the use of a neural field transformer to predict the PB solution and, subsequently, the reaction field potential energy. Extensive experiments demonstrate that PBNeF achieves over a 100-fold speedup compared to traditional PB solvers, while maintaining accuracy comparable to the Generalized Born (GB) model.

q-bio.BM↗

arXiv2024

OAPT: Offset-Aware Partition Transformer for Double JPEG Artifacts Removal

Deep learning-based methods have shown remarkable performance in single JPEG artifacts removal task. However, existing methods tend to degrade on double JPEG images, which are prevalent in real-world scenarios. To address this issue, we propose Offset-Aware Partition Transformer for double JPEG artifacts removal, termed as OAPT. We conduct an analysis of double JPEG compression that results in up to four patterns within each 8x8 block and design our model to cluster the similar patterns to remedy the difficulty of restoration. Our OAPT consists of two components: compression offset predictor and image reconstructor. Specifically, the predictor estimates pixel offsets between the first and second compression, which are then utilized to divide different patterns. The reconstructor is mainly based on several Hybrid Partition Attention Blocks (HPAB), combining vanilla window-based self-attention and sparse attention for clustered pattern features. Extensive experiments demonstrate that OAPT outperforms the state-of-the-art method by more than 0.16dB in double JPEG image restoration task. Moreover, without increasing any computation cost, the pattern clustering module in HPAB can serve as a plugin to enhance other transformer-based image restoration methods. The code will be available at https://github.com/QMoQ/OAPT.git .

eess.IV↗

arXiv2024

Semiconducting Electrides Derived From Sodalite: A First-principles Study

Electrides are ionic crystals with electrons acting as anions occupying well-defined lattice sites. These exotic materials have attracted considerable attention in recent years for potential applications in catalysis, rechargeable batteries, and display technology. Among this class of materials, electride semiconductors can further expand the horizon of potential applications due to the presence of a band gap. However, there are only limited reports on semiconducting electrides, hindering the understanding of their physical and chemical properties. In a recent work, we initiated an approach to derive potential electrides via selective removal of symmetric Wyckoff sites of anions from existing complex minerals. Herein, we present a follow-up effort to design the semiconducting electrides from parental complex sodalites. Among four candidate compounds, we found that a cubic Ca$_4$Al$_6$O$_{12}$ structure with the $I$-43$m$ space group symmetry exhibits perfect electron localization at the sodalite cages, with a narrow electronic band gap of 1.2 eV, making it suitable for use in photocatalysis. Analysis of the electronic structures reveals that a lower electronegativity of surrounding cations drives greater electron localization and promotes the formation of an electride band near the Fermi level. Our work proposes an alternative approach for designing new semiconducting electrides under ambient conditions and offers guidelines for further experimental exploration.

cond-mat.mtrl-sci↗

arXiv2024

Compressed Video Quality Enhancement with Temporal Group Alignment and Fusion

In this paper, we propose a temporal group alignment and fusion network to enhance the quality of compressed videos by using the long-short term correlations between frames. The proposed model consists of the intra-group feature alignment (IntraGFA) module, the inter-group feature fusion (InterGFF) module, and the feature enhancement (FE) module. We form the group of pictures (GoP) by selecting frames from the video according to their temporal distances to the target enhanced frame. With this grouping, the composed GoP can contain either long- or short-term correlated information of neighboring frames. We design the IntraGFA module to align the features of frames of each GoP to eliminate the motion existing between frames. We construct the InterGFF module to fuse features belonging to different GoPs and finally enhance the fused features with the FE module to generate high-quality video frames. The experimental results show that our proposed method achieves up to 0.05dB gain and lower complexity compared to the state-of-the-art method.

cs.CV↗