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Apr 9

Multiscale Structure Guided Diffusion for Image Deblurring

Diffusion Probabilistic Models (DPMs) have recently been employed for image deblurring, formulated as an image-conditioned generation process that maps Gaussian noise to the high-quality image, conditioned on the blurry input. Image-conditioned DPMs (icDPMs) have shown more realistic results than regression-based methods when trained on pairwise in-domain data. However, their robustness in restoring images is unclear when presented with out-of-domain images as they do not impose specific degradation models or intermediate constraints. To this end, we introduce a simple yet effective multiscale structure guidance as an implicit bias that informs the icDPM about the coarse structure of the sharp image at the intermediate layers. This guided formulation leads to a significant improvement of the deblurring results, particularly on unseen domain. The guidance is extracted from the latent space of a regression network trained to predict the clean-sharp target at multiple lower resolutions, thus maintaining the most salient sharp structures. With both the blurry input and multiscale guidance, the icDPM model can better understand the blur and recover the clean image. We evaluate a single-dataset trained model on diverse datasets and demonstrate more robust deblurring results with fewer artifacts on unseen data. Our method outperforms existing baselines, achieving state-of-the-art perceptual quality while keeping competitive distortion metrics.

  • 5 authors
·
Dec 4, 2022

Protein Autoregressive Modeling via Multiscale Structure Generation

We present protein autoregressive modeling (PAR), the first multi-scale autoregressive framework for protein backbone generation via coarse-to-fine next-scale prediction. Using the hierarchical nature of proteins, PAR generates structures that mimic sculpting a statue, forming a coarse topology and refining structural details over scales. To achieve this, PAR consists of three key components: (i) multi-scale downsampling operations that represent protein structures across multiple scales during training; (ii) an autoregressive transformer that encodes multi-scale information and produces conditional embeddings to guide structure generation; (iii) a flow-based backbone decoder that generates backbone atoms conditioned on these embeddings. Moreover, autoregressive models suffer from exposure bias, caused by the training and the generation procedure mismatch, and substantially degrades structure generation quality. We effectively alleviate this issue by adopting noisy context learning and scheduled sampling, enabling robust backbone generation. Notably, PAR exhibits strong zero-shot generalization, supporting flexible human-prompted conditional generation and motif scaffolding without requiring fine-tuning. On the unconditional generation benchmark, PAR effectively learns protein distributions and produces backbones of high design quality, and exhibits favorable scaling behavior. Together, these properties establish PAR as a promising framework for protein structure generation.

A Geometric Theory of Cosmological Structure via Entropic Curvature in Wasserstein Space

We construct a geometric framework for cosmological large-scale structure based on optimal transport theory and Wasserstein geometry. In this framework, Ricci curvature on the probability measure space P_2(M) is characterized by the geodesic convexity of entropy and is formulated as the response of probability distributions to optimal transport. We introduce effective Ricci curvatures K_{eff}^{(infty)} and K_{eff}^{(N)} associated with Kullback--Leibler-type and Rényi-type entropies, corresponding respectively to the curvature-dimension conditions CD(K,infty) and CD(K,N). By localizing these curvatures to finite scales using local and reference measures, we construct curvature indicators applicable to observational data. Under a local quadratic approximation, the effective curvature reduces to the Hessian of the log-density, showing that conventional Hessian-based structure classifications arise as a limiting case of the present framework. We further show that effective curvature depends on observational scale and formulate this dependence as a scale flow, distinct from Ricci flow because it describes a change of resolution rather than a time evolution of geometry. Treating curvature as a random field then extends the statistical description of density fields: curvature statistics are given by higher-order weighted integrals of the power spectrum and by spatial derivatives of the correlation function, emphasizing geometric rather than amplitude information. This framework provides a unified connection between optimal transport geometry and cosmological structure analysis, and offers a new perspective on multiscale structure and nonlinear statistics.

  • 1 authors
·
Mar 31

ShapBPT: Image Feature Attributions Using Data-Aware Binary Partition Trees

Pixel-level feature attributions are an important tool in eXplainable AI for Computer Vision (XCV), providing visual insights into how image features influence model predictions. The Owen formula for hierarchical Shapley values has been widely used to interpret machine learning (ML) models and their learned representations. However, existing hierarchical Shapley approaches do not exploit the multiscale structure of image data, leading to slow convergence and weak alignment with the actual morphological features. Moreover, no prior Shapley method has leveraged data-aware hierarchies for Computer Vision tasks, leaving a gap in model interpretability of structured visual data. To address this, this paper introduces ShapBPT, a novel data-aware XCV method based on the hierarchical Shapley formula. ShapBPT assigns Shapley coefficients to a multiscale hierarchical structure tailored for images, the Binary Partition Tree (BPT). By using this data-aware hierarchical partitioning, ShapBPT ensures that feature attributions align with intrinsic image morphology, effectively prioritizing relevant regions while reducing computational overhead. This advancement connects hierarchical Shapley methods with image data, providing a more efficient and semantically meaningful approach to visual interpretability. Experimental results confirm ShapBPT's effectiveness, demonstrating superior alignment with image structures and improved efficiency over existing XCV methods, and a 20-subject user study confirming that ShapBPT explanations are preferred by humans.

  • 4 authors
·
Feb 4

OctGPT: Octree-based Multiscale Autoregressive Models for 3D Shape Generation

Autoregressive models have achieved remarkable success across various domains, yet their performance in 3D shape generation lags significantly behind that of diffusion models. In this paper, we introduce OctGPT, a novel multiscale autoregressive model for 3D shape generation that dramatically improves the efficiency and performance of prior 3D autoregressive approaches, while rivaling or surpassing state-of-the-art diffusion models. Our method employs a serialized octree representation to efficiently capture the hierarchical and spatial structures of 3D shapes. Coarse geometry is encoded via octree structures, while fine-grained details are represented by binary tokens generated using a vector quantized variational autoencoder (VQVAE), transforming 3D shapes into compact multiscale binary sequences suitable for autoregressive prediction. To address the computational challenges of handling long sequences, we incorporate octree-based transformers enhanced with 3D rotary positional encodings, scale-specific embeddings, and token-parallel generation schemes. These innovations reduce training time by 13 folds and generation time by 69 folds, enabling the efficient training of high-resolution 3D shapes, e.g.,1024^3, on just four NVIDIA 4090 GPUs only within days. OctGPT showcases exceptional versatility across various tasks, including text-, sketch-, and image-conditioned generation, as well as scene-level synthesis involving multiple objects. Extensive experiments demonstrate that OctGPT accelerates convergence and improves generation quality over prior autoregressive methods, offering a new paradigm for high-quality, scalable 3D content creation.

  • 5 authors
·
Apr 14, 2025

Scaling Implicit Fields via Hypernetwork-Driven Multiscale Coordinate Transformations

Implicit Neural Representations (INRs) have emerged as a powerful paradigm for representing signals such as images, 3D shapes, signed distance fields, and radiance fields. While significant progress has been made in architecture design (e.g., SIREN, FFC, KAN-based INRs) and optimization strategies (meta-learning, amortization, distillation), existing approaches still suffer from two core limitations: (1) a representation bottleneck that forces a single MLP to uniformly model heterogeneous local structures, and (2) limited scalability due to the absence of a hierarchical mechanism that dynamically adapts to signal complexity. This work introduces Hyper-Coordinate Implicit Neural Representations (HC-INR), a new class of INRs that break the representational bottleneck by learning signal-adaptive coordinate transformations using a hypernetwork. HC-INR decomposes the representation task into two components: (i) a learned multiscale coordinate transformation module that warps the input domain into a disentangled latent space, and (ii) a compact implicit field network that models the transformed signal with significantly reduced complexity. The proposed model introduces a hierarchical hypernetwork architecture that conditions coordinate transformations on local signal features, enabling dynamic allocation of representation capacity. We theoretically show that HC-INR strictly increases the upper bound of representable frequency bands while maintaining Lipschitz stability. Extensive experiments across image fitting, shape reconstruction, and neural radiance field approximation demonstrate that HC-INR achieves up to 4 times higher reconstruction fidelity than strong INR baselines while using 30--60\% fewer parameters.

  • 1 authors
·
Nov 23, 2025

Cross-view geo-localization, Image retrieval, Multiscale geometric modeling, Frequency domain enhancement

Cross-view geo-localization (CVGL) aims to establish spatial correspondences between images captured from significantly different viewpoints and constitutes a fundamental technique for visual localization in GNSS-denied environments. Nevertheless, CVGL remains challenging due to severe geometric asymmetry, texture inconsistency across imaging domains, and the progressive degradation of discriminative local information. Existing methods predominantly rely on spatial domain feature alignment, which is inherently sensitive to large scale viewpoint variations and local disturbances. To alleviate these limitations, this paper proposes the Spatial and Frequency Domain Enhancement Network (SFDE), which leverages complementary representations from spatial and frequency domains. SFDE adopts a three branch parallel architecture to model global semantic context, local geometric structure, and statistical stability in the frequency domain, respectively, thereby characterizing consistency across domains from the perspectives of scene topology, multiscale structural patterns, and frequency invariance. The resulting complementary features are jointly optimized in a unified embedding space via progressive enhancement and coupled constraints, enabling the learning of cross-view representations with consistency across multiple granularities. Comprehensive experiments show that SFDE achieves competitive performance and in many cases even surpasses state-of-the-art methods, while maintaining a lightweight and computationally efficient design. {Our code is available at https://github.com/Mashuaishuai669/SFDE

  • 2 authors
·
Mar 3

Persistent homology of the cosmic web. I: Hierarchical topology in $Λ$CDM cosmologies

Using a set of LambdaCDM simulations of cosmic structure formation, we study the evolving connectivity and changing topological structure of the cosmic web using state-of-the-art tools of multiscale topological data analysis (TDA). We follow the development of the cosmic web topology in terms of the evolution of Betti number curves and feature persistence diagrams of the three (topological) classes of structural features: matter concentrations, filaments and tunnels, and voids. The Betti curves specify the prominence of features as a function of density level, and their evolution with cosmic epoch reflects the changing network connections between these structural features. The persistence diagrams quantify the longevity and stability of topological features. In this study we establish, for the first time, the link between persistence diagrams, the features they show, and the gravitationally driven cosmic structure formation process. By following the diagrams' development over cosmic time, the link between the multiscale topology of the cosmic web and the hierarchical buildup of cosmic structure is established. The sharp apexes in the diagrams are intimately related to key transitions in the structure formation process. The apex in the matter concentration diagrams coincides with the density level at which, typically, they detach from the Hubble expansion and begin to collapse. At that level many individual islands merge to form the network of the cosmic web and a large number of filaments and tunnels emerge to establish its connecting bridges. The location trends of the apex possess a self-similar character that can be related to the cosmic web's hierarchical buildup. We find that persistence diagrams provide a significantly higher and more profound level of information on the structure formation process than more global summary statistics like Euler characteristic or Betti numbers.

  • 8 authors
·
Nov 25, 2020

Searching Central Difference Convolutional Networks for Face Anti-Spoofing

Face anti-spoofing (FAS) plays a vital role in face recognition systems. Most state-of-the-art FAS methods 1) rely on stacked convolutions and expert-designed network, which is weak in describing detailed fine-grained information and easily being ineffective when the environment varies (e.g., different illumination), and 2) prefer to use long sequence as input to extract dynamic features, making them difficult to deploy into scenarios which need quick response. Here we propose a novel frame level FAS method based on Central Difference Convolution (CDC), which is able to capture intrinsic detailed patterns via aggregating both intensity and gradient information. A network built with CDC, called the Central Difference Convolutional Network (CDCN), is able to provide more robust modeling capacity than its counterpart built with vanilla convolution. Furthermore, over a specifically designed CDC search space, Neural Architecture Search (NAS) is utilized to discover a more powerful network structure (CDCN++), which can be assembled with Multiscale Attention Fusion Module (MAFM) for further boosting performance. Comprehensive experiments are performed on six benchmark datasets to show that 1) the proposed method not only achieves superior performance on intra-dataset testing (especially 0.2% ACER in Protocol-1 of OULU-NPU dataset), 2) it also generalizes well on cross-dataset testing (particularly 6.5% HTER from CASIA-MFSD to Replay-Attack datasets). The codes are available at https://github.com/ZitongYu/CDCN{https://github.com/ZitongYu/CDCN}.

  • 8 authors
·
Mar 9, 2020

Light4GS: Lightweight Compact 4D Gaussian Splatting Generation via Context Model

3D Gaussian Splatting (3DGS) has emerged as an efficient and high-fidelity paradigm for novel view synthesis. To adapt 3DGS for dynamic content, deformable 3DGS incorporates temporally deformable primitives with learnable latent embeddings to capture complex motions. Despite its impressive performance, the high-dimensional embeddings and vast number of primitives lead to substantial storage requirements. In this paper, we introduce a Lightweight 4DGS framework, called Light4GS, that employs significance pruning with a deep context model to provide a lightweight storage-efficient dynamic 3DGS representation. The proposed Light4GS is based on 4DGS that is a typical representation of deformable 3DGS. Specifically, our framework is built upon two core components: (1) a spatio-temporal significance pruning strategy that eliminates over 64\% of the deformable primitives, followed by an entropy-constrained spherical harmonics compression applied to the remainder; and (2) a deep context model that integrates intra- and inter-prediction with hyperprior into a coarse-to-fine context structure to enable efficient multiscale latent embedding compression. Our approach achieves over 120x compression and increases rendering FPS up to 20\% compared to the baseline 4DGS, and also superior to frame-wise state-of-the-art 3DGS compression methods, revealing the effectiveness of our Light4GS in terms of both intra- and inter-prediction methods without sacrificing rendering quality.

  • 7 authors
·
Mar 18, 2025

Serpent: Scalable and Efficient Image Restoration via Multi-scale Structured State Space Models

The landscape of computational building blocks of efficient image restoration architectures is dominated by a combination of convolutional processing and various attention mechanisms. However, convolutional filters, while efficient, are inherently local and therefore struggle with modeling long-range dependencies in images. In contrast, attention excels at capturing global interactions between arbitrary image regions, but suffers from a quadratic cost in image dimension. In this work, we propose Serpent, an efficient architecture for high-resolution image restoration that combines recent advances in state space models (SSMs) with multi-scale signal processing in its core computational block. SSMs, originally introduced for sequence modeling, can maintain a global receptive field with a favorable linear scaling in input size. We propose a novel hierarchical architecture inspired by traditional signal processing principles, that converts the input image into a collection of sequences and processes them in a multi-scale fashion. Our experimental results demonstrate that Serpent can achieve reconstruction quality on par with state-of-the-art techniques, while requiring orders of magnitude less compute (up to 150 fold reduction in FLOPS) and a factor of up to 5times less GPU memory while maintaining a compact model size. The efficiency gains achieved by Serpent are especially notable at high image resolutions.

  • 3 authors
·
Mar 26, 2024

Learning to Generate Images with Perceptual Similarity Metrics

Deep networks are increasingly being applied to problems involving image synthesis, e.g., generating images from textual descriptions and reconstructing an input image from a compact representation. Supervised training of image-synthesis networks typically uses a pixel-wise loss (PL) to indicate the mismatch between a generated image and its corresponding target image. We propose instead to use a loss function that is better calibrated to human perceptual judgments of image quality: the multiscale structural-similarity score (MS-SSIM). Because MS-SSIM is differentiable, it is easily incorporated into gradient-descent learning. We compare the consequences of using MS-SSIM versus PL loss on training deterministic and stochastic autoencoders. For three different architectures, we collected human judgments of the quality of image reconstructions. Observers reliably prefer images synthesized by MS-SSIM-optimized models over those synthesized by PL-optimized models, for two distinct PL measures (ell_1 and ell_2 distances). We also explore the effect of training objective on image encoding and analyze conditions under which perceptually-optimized representations yield better performance on image classification. Finally, we demonstrate the superiority of perceptually-optimized networks for super-resolution imaging. Just as computer vision has advanced through the use of convolutional architectures that mimic the structure of the mammalian visual system, we argue that significant additional advances can be made in modeling images through the use of training objectives that are well aligned to characteristics of human perception.

  • 6 authors
·
Nov 19, 2015

Is Hierarchical Quantization Essential for Optimal Reconstruction?

Vector-quantized variational autoencoders (VQ-VAEs) are central to models that rely on high reconstruction fidelity, from neural compression to generative pipelines. Hierarchical extensions, such as VQ-VAE2, are often credited with superior reconstruction performance because they split global and local features across multiple levels. However, since higher levels derive all their information from lower levels, they should not carry additional reconstructive content beyond what the lower-level already encodes. Combined with recent advances in training objectives and quantization mechanisms, this leads us to ask whether a single-level VQ-VAE, with matched representational budget and no codebook collapse, can equal the reconstruction fidelity of its hierarchical counterpart. Although the multi-scale structure of hierarchical models may improve perceptual quality in downstream tasks, the effect of hierarchy on reconstruction accuracy, isolated from codebook utilization and overall representational capacity, remains empirically underexamined. We revisit this question by comparing a two-level VQ-VAE and a capacity-matched single-level model on high-resolution ImageNet images. Consistent with prior observations, we confirm that inadequate codebook utilization limits single-level VQ-VAEs and that overly high-dimensional embeddings destabilize quantization and increase codebook collapse. We show that lightweight interventions such as initialization from data, periodic reset of inactive codebook vectors, and systematic tuning of codebook hyperparameters significantly reduce collapse. Our results demonstrate that when representational budgets are matched, and codebook collapse is mitigated, single-level VQ-VAEs can match the reconstruction fidelity of hierarchical variants, challenging the assumption that hierarchical quantization is inherently superior for high-quality reconstructions.

  • 2 authors
·
Jan 29

MoHETS: Long-term Time Series Forecasting with Mixture-of-Heterogeneous-Experts

Real-world multivariate time series can exhibit intricate multi-scale structures, including global trends, local periodicities, and non-stationary regimes, which makes long-horizon forecasting challenging. Although sparse Mixture-of-Experts (MoE) approaches improve scalability and specialization, they typically rely on homogeneous MLP experts that poorly capture the diverse temporal dynamics of time series data. We address these limitations with MoHETS, an encoder-only Transformer that integrates sparse Mixture-of-Heterogeneous-Experts (MoHE) layers. MoHE routes temporal patches to a small subset of expert networks, combining a shared depthwise-convolution expert for sequence-level continuity with routed Fourier-based experts for patch-level periodic structures. MoHETS further improves robustness to non-stationary dynamics by incorporating exogenous information via cross-attention over covariate patch embeddings. Finally, we replace parameter-heavy linear projection heads with a lightweight convolutional patch decoder, improving parameter efficiency, reducing training instability, and allowing a single model to generalize across arbitrary forecast horizons. We validate across seven multivariate benchmarks and multiple horizons, with MoHETS consistently achieving state-of-the-art performance, reducing the average MSE by 12% compared to strong recent baselines, demonstrating effective heterogeneous specialization for long-term forecasting.

  • 3 authors
·
Jan 29 1

WaRA: Wavelet Low Rank Adaptation

Parameter-efficient fine-tuning (PEFT) has gained widespread adoption across various applications. Among PEFT techniques, Low-Rank Adaptation (LoRA) and its extensions have emerged as particularly effective, allowing efficient model adaptation while significantly reducing computational overhead. However, existing approaches typically rely on global low-rank factorizations, which overlook local or multi-scale structure, failing to capture complex patterns in the weight updates. To address this, we propose WaRA, a novel PEFT method that leverages wavelet transforms to decompose the weight update matrix into a multi-resolution representation. By performing low-rank factorization in the wavelet domain and reconstructing updates through an inverse transform, WaRA obtains compressed adaptation parameters that harness multi-resolution analysis, enabling it to capture both coarse and fine-grained features while providing greater flexibility and sparser representations than standard LoRA. Through comprehensive experiments and analysis, we demonstrate that WaRA performs superior on diverse vision tasks, including image generation, classification, and semantic segmentation, significantly enhancing generated image quality while reducing computational complexity. Although WaRA was primarily designed for vision tasks, we further showcase its effectiveness in language tasks, highlighting its broader applicability and generalizability. The code is publicly available at GitHub{https://github.com/moeinheidari7829/WaRA}.

  • 5 authors
·
Jun 25, 2025

Spatiotemporal Entropy Model is All You Need for Learned Video Compression

The framework of dominant learned video compression methods is usually composed of motion prediction modules as well as motion vector and residual image compression modules, suffering from its complex structure and error propagation problem. Approaches have been proposed to reduce the complexity by replacing motion prediction modules with implicit flow networks. Error propagation aware training strategy is also proposed to alleviate incremental reconstruction errors from previously decoded frames. Although these methods have brought some improvement, little attention has been paid to the framework itself. Inspired by the success of learned image compression through simplifying the framework with a single deep neural network, it is natural to expect a better performance in video compression via a simple yet appropriate framework. Therefore, we propose a framework to directly compress raw-pixel frames (rather than residual images), where no extra motion prediction module is required. Instead, an entropy model is used to estimate the spatiotemporal redundancy in a latent space rather than pixel level, which significantly reduces the complexity of the framework. Specifically, the whole framework is a compression module, consisting of a unified auto-encoder which produces identically distributed latents for all frames, and a spatiotemporal entropy estimation model to minimize the entropy of these latents. Experiments showed that the proposed method outperforms state-of-the-art (SOTA) performance under the metric of multiscale structural similarity (MS-SSIM) and achieves competitive results under the metric of PSNR.

  • 7 authors
·
Apr 13, 2021

MAGE: Multi-scale Autoregressive Generation for Offline Reinforcement Learning

Generative models have gained significant traction in offline reinforcement learning (RL) due to their ability to model complex trajectory distributions. However, existing generation-based approaches still struggle with long-horizon tasks characterized by sparse rewards. Some hierarchical generation methods have been developed to mitigate this issue by decomposing the original problem into shorter-horizon subproblems using one policy and generating detailed actions with another. While effective, these methods often overlook the multi-scale temporal structure inherent in trajectories, resulting in suboptimal performance. To overcome these limitations, we propose MAGE, a Multi-scale Autoregressive GEneration-based offline RL method. MAGE incorporates a condition-guided multi-scale autoencoder to learn hierarchical trajectory representations, along with a multi-scale transformer that autoregressively generates trajectory representations from coarse to fine temporal scales. MAGE effectively captures temporal dependencies of trajectories at multiple resolutions. Additionally, a condition-guided decoder is employed to exert precise control over short-term behaviors. Extensive experiments on five offline RL benchmarks against fifteen baseline algorithms show that MAGE successfully integrates multi-scale trajectory modeling with conditional guidance, generating coherent and controllable trajectories in long-horizon sparse-reward settings.

  • 10 authors
·
Feb 27

OneForecast: A Universal Framework for Global and Regional Weather Forecasting

Accurate weather forecasts are important for disaster prevention, agricultural planning, etc. Traditional numerical weather prediction (NWP) methods offer physically interpretable high-accuracy predictions but are computationally expensive and fail to fully leverage rapidly growing historical data. In recent years, deep learning models have made significant progress in weather forecasting, but challenges remain, such as balancing global and regional high-resolution forecasts, excessive smoothing in extreme event predictions, and insufficient dynamic system modeling. To address these issues, this paper proposes a global-regional nested weather forecasting framework (OneForecast) based on graph neural networks. By combining a dynamic system perspective with multi-grid theory, we construct a multi-scale graph structure and densify the target region to capture local high-frequency features. We introduce an adaptive messaging mechanism, using dynamic gating units to deeply integrate node and edge features for more accurate extreme event forecasting. For high-resolution regional forecasts, we propose a neural nested grid method to mitigate boundary information loss. Experimental results show that OneForecast performs excellently across global to regional scales and short-term to long-term forecasts, especially in extreme event predictions. Codes link https://github.com/YuanGao-YG/OneForecast.

  • 14 authors
·
Feb 1, 2025

ARTDECO: Towards Efficient and High-Fidelity On-the-Fly 3D Reconstruction with Structured Scene Representation

On-the-fly 3D reconstruction from monocular image sequences is a long-standing challenge in computer vision, critical for applications such as real-to-sim, AR/VR, and robotics. Existing methods face a major tradeoff: per-scene optimization yields high fidelity but is computationally expensive, whereas feed-forward foundation models enable real-time inference but struggle with accuracy and robustness. In this work, we propose ARTDECO, a unified framework that combines the efficiency of feed-forward models with the reliability of SLAM-based pipelines. ARTDECO uses 3D foundation models for pose estimation and point prediction, coupled with a Gaussian decoder that transforms multi-scale features into structured 3D Gaussians. To sustain both fidelity and efficiency at scale, we design a hierarchical Gaussian representation with a LoD-aware rendering strategy, which improves rendering fidelity while reducing redundancy. Experiments on eight diverse indoor and outdoor benchmarks show that ARTDECO delivers interactive performance comparable to SLAM, robustness similar to feed-forward systems, and reconstruction quality close to per-scene optimization, providing a practical path toward on-the-fly digitization of real-world environments with both accurate geometry and high visual fidelity. Explore more demos on our project page: https://city-super.github.io/artdeco/.

ShanghaiAiLab shanghai ailab
·
Oct 9, 2025 2

Scalable Diffusion for Materials Generation

Generative models trained on internet-scale data are capable of generating novel and realistic texts, images, and videos. A natural next question is whether these models can advance science, for example by generating novel stable materials. Traditionally, models with explicit structures (e.g., graphs) have been used in modeling structural relationships in scientific data (e.g., atoms and bonds in crystals), but generating structures can be difficult to scale to large and complex systems. Another challenge in generating materials is the mismatch between standard generative modeling metrics and downstream applications. For instance, common metrics such as the reconstruction error do not correlate well with the downstream goal of discovering stable materials. In this work, we tackle the scalability challenge by developing a unified crystal representation that can represent any crystal structure (UniMat), followed by training a diffusion probabilistic model on these UniMat representations. Our empirical results suggest that despite the lack of explicit structure modeling, UniMat can generate high fidelity crystal structures from larger and more complex chemical systems, outperforming previous graph-based approaches under various generative modeling metrics. To better connect the generation quality of materials to downstream applications, such as discovering novel stable materials, we propose additional metrics for evaluating generative models of materials, including per-composition formation energy and stability with respect to convex hulls through decomposition energy from Density Function Theory (DFT). Lastly, we show that conditional generation with UniMat can scale to previously established crystal datasets with up to millions of crystals structures, outperforming random structure search (the current leading method for structure discovery) in discovering new stable materials.

  • 7 authors
·
Oct 18, 2023

3D Multiphase Heterogeneous Microstructure Generation Using Conditional Latent Diffusion Models

The ability to generate 3D multiphase microstructures on-demand with targeted attributes can greatly accelerate the design of advanced materials. Here, we present a conditional latent diffusion model (LDM) framework that rapidly synthesizes high-fidelity 3D multiphase microstructures tailored to user specifications. Using this approach, we generate diverse two-phase and three-phase microstructures at high resolution (volumes of 128 times 128 times 64 voxels, representing >10^6 voxels each) within seconds, overcoming the scalability and time limitations of traditional simulation-based methods. Key design features, such as desired volume fractions and tortuosities, are incorporated as controllable inputs to guide the generative process, ensuring that the output structures meet prescribed statistical and topological targets. Moreover, the framework predicts corresponding manufacturing (processing) parameters for each generated microstructure, helping to bridge the gap between digital microstructure design and experimental fabrication. While demonstrated on organic photovoltaic (OPV) active-layer morphologies, the flexible architecture of our approach makes it readily adaptable to other material systems and microstructure datasets. By combining computational efficiency, adaptability, and experimental relevance, this framework addresses major limitations of existing methods and offers a powerful tool for accelerated materials discovery.

  • 6 authors
·
Mar 12, 2025

MultiLevel Variational MultiScale (ML-VMS) framework for large-scale simulation

In this paper, we propose the MultiLevel Variational MultiScale (ML-VMS) method, a novel approach that seamlessly integrates a multilevel mesh strategy into the Variational Multiscale (VMS) framework. A key feature of the ML-VMS method is the use of the Convolutional Hierarchical Deep Neural Network (C-HiDeNN) as the approximation basis. The framework employs a coarse mesh throughout the domain, with localized fine meshes placed only in subdomains of high interest, such as those surrounding a source. Solutions at different resolutions are robustly coupled through the variational weak form and interface conditions. Compared to existing multilevel methods, ML-VMS (1) can couple an arbitrary number of mesh levels across different scales using variational multiscale framework; (2) allows approximating functions with arbitrary orders with linear finite element mesh due to the C-HiDeNN basis; (3) is supported by a rigorous theoretical error analysis; (4) features several tunable hyperparameters (e.g., order p, patch size s) with a systematic guide for their selection. We first show the theoretical error estimates of ML-VMS. Then through numerical examples, we demonstrate that ML-VMS with the C-HiDeNN takes less computational time than the FEM basis given comparable accuracy. Furthermore, we incorporate a space-time reduced-order model (ROM) based on C-HiDeNN-Tensor Decomposition (TD) into the ML-VMS framework. For a large-scale single-track laser powder bed fusion (LPBF) transient heat transfer problem that is equivalent to a full-order finite element model with 10^{10} spatial degrees of freedom (DoFs), our 3-level ML-VMS C-HiDeNN-TD achieves an approximately 5,000x speedup on a single CPU over a single-level linear FEM-TD ROM.

  • 5 authors
·
Oct 27, 2025

M^{2}SNet: Multi-scale in Multi-scale Subtraction Network for Medical Image Segmentation

Accurate medical image segmentation is critical for early medical diagnosis. Most existing methods are based on U-shape structure and use element-wise addition or concatenation to fuse different level features progressively in decoder. However, both the two operations easily generate plenty of redundant information, which will weaken the complementarity between different level features, resulting in inaccurate localization and blurred edges of lesions. To address this challenge, we propose a general multi-scale in multi-scale subtraction network (M^{2}SNet) to finish diverse segmentation from medical image. Specifically, we first design a basic subtraction unit (SU) to produce the difference features between adjacent levels in encoder. Next, we expand the single-scale SU to the intra-layer multi-scale SU, which can provide the decoder with both pixel-level and structure-level difference information. Then, we pyramidally equip the multi-scale SUs at different levels with varying receptive fields, thereby achieving the inter-layer multi-scale feature aggregation and obtaining rich multi-scale difference information. In addition, we build a training-free network ``LossNet'' to comprehensively supervise the task-aware features from bottom layer to top layer, which drives our multi-scale subtraction network to capture the detailed and structural cues simultaneously. Without bells and whistles, our method performs favorably against most state-of-the-art methods under different evaluation metrics on eleven datasets of four different medical image segmentation tasks of diverse image modalities, including color colonoscopy imaging, ultrasound imaging, computed tomography (CT), and optical coherence tomography (OCT). The source code can be available at https://github.com/Xiaoqi-Zhao-DLUT/MSNet.

  • 8 authors
·
Mar 20, 2023

MeLM, a generative pretrained language modeling framework that solves forward and inverse mechanics problems

We report a flexible multi-modal mechanics language model, MeLM, applied to solve various nonlinear forward and inverse problems, that can deal with a set of instructions, numbers and microstructure data. The framework is applied to various examples including bio-inspired hierarchical honeycomb design, carbon nanotube mechanics, and protein unfolding. In spite of the flexible nature of the model-which allows us to easily incorporate diverse materials, scales, and mechanical features-it performs well across disparate forward and inverse tasks. Based on an autoregressive attention-model, MeLM effectively represents a large multi-particle system consisting of hundreds of millions of neurons, where the interaction potentials are discovered through graph-forming self-attention mechanisms that are then used to identify relationships from emergent structures, while taking advantage of synergies discovered in the training data. We show that the model can solve complex degenerate mechanics design problems and determine novel material architectures across a range of hierarchical levels, providing an avenue for materials discovery and analysis. Looking beyond the demonstrations reported in this paper, we discuss other opportunities in applied mechanics and general considerations about the use of large language models in modeling, design, and analysis that can span a broad spectrum of material properties from mechanical, thermal, optical, to electronic.

  • 1 authors
·
Jun 30, 2023

Generative Pretrained Autoregressive Transformer Graph Neural Network applied to the Analysis and Discovery of Novel Proteins

We report a flexible language-model based deep learning strategy, applied here to solve complex forward and inverse problems in protein modeling, based on an attention neural network that integrates transformer and graph convolutional architectures in a causal multi-headed graph mechanism, to realize a generative pretrained model. The model is applied to predict secondary structure content (per-residue level and overall content), protein solubility, and sequencing tasks. Further trained on inverse tasks, the model is rendered capable of designing proteins with these properties as target features. The model is formulated as a general framework, completely prompt-based, and can be adapted for a variety of downstream tasks. We find that adding additional tasks yields emergent synergies that the model exploits in improving overall performance, beyond what would be possible by training a model on each dataset alone. Case studies are presented to validate the method, yielding protein designs specifically focused on structural proteins, but also exploring the applicability in the design of soluble, antimicrobial biomaterials. While our model is trained to ultimately perform 8 distinct tasks, with available datasets it can be extended to solve additional problems. In a broader sense, this work illustrates a form of multiscale modeling that relates a set of ultimate building blocks (here, byte-level utf8 characters) to complex output. This materiomic scheme captures complex emergent relationships between universal building block and resulting properties via a synergizing learning capacity to express a set of potentialities embedded in the knowledge used in training, via the interplay of universality and diversity.

  • 1 authors
·
May 7, 2023

Coherent Structures Governing Transport at Turbulent Interfaces

In an experiment on a turbulent jet, we detect interfacial turbulent layers in a frame that moves, on average, along with the \tnti. This significantly prolongs the observation time of scalar and velocity structures and enables the measurement of two types of Lagrangian coherent structures. One structure, the finite-time Lyapunov field (FTLE), quantifies advective transport barriers of fluid parcels while the other structure highlights barriers of diffusive momentum transport. These two complementary structures depend on large-scale and small-scale motion and are therefore associated with the growth of the turbulent region through engulfment or nibbling, respectively. We detect the \tnti\ from cluster analysis, where we divide the measured scalar field into four clusters. Not only the \tnti\ can be found this way, but also the next, internal, turbulent-turbulent interface. Conditional averages show that these interfaces are correlated with barriers of advective and diffusive transport when the Lagrangian integration time is smaller than the integral time scale. Diffusive structures decorrelate faster since they have a smaller timescale. Conditional averages of these structures at internal turbulent-turbulent interfaces show the same pattern with a more pronounced jump at the interface indicative of a shear layer. This is quite an unexpected outcome, as the internal interface is now defined not by the presence or absence of vorticity, but by conditional vorticity corresponding to two uniform concentration zones. The long-time diffusive momentum flux along Lagrangian paths represents the growth of the turbulent flow into the irrotational domain, a direct demonstration of nibbling. The diffusive flux parallel to the \tnti\ appears to be concentrated in a diffusive superlayer whose width is comparable with the Taylor microscale, which is relatively invariant in time.

  • 5 authors
·
Dec 17, 2024

M-VAR: Decoupled Scale-wise Autoregressive Modeling for High-Quality Image Generation

There exists recent work in computer vision, named VAR, that proposes a new autoregressive paradigm for image generation. Diverging from the vanilla next-token prediction, VAR structurally reformulates the image generation into a coarse to fine next-scale prediction. In this paper, we show that this scale-wise autoregressive framework can be effectively decoupled into intra-scale modeling, which captures local spatial dependencies within each scale, and inter-scale modeling, which models cross-scale relationships progressively from coarse-to-fine scales. This decoupling structure allows to rebuild VAR in a more computationally efficient manner. Specifically, for intra-scale modeling -- crucial for generating high-fidelity images -- we retain the original bidirectional self-attention design to ensure comprehensive modeling; for inter-scale modeling, which semantically connects different scales but is computationally intensive, we apply linear-complexity mechanisms like Mamba to substantially reduce computational overhead. We term this new framework M-VAR. Extensive experiments demonstrate that our method outperforms existing models in both image quality and generation speed. For example, our 1.5B model, with fewer parameters and faster inference speed, outperforms the largest VAR-d30-2B. Moreover, our largest model M-VAR-d32 impressively registers 1.78 FID on ImageNet 256times256 and outperforms the prior-art autoregressive models LlamaGen/VAR by 0.4/0.19 and popular diffusion models LDM/DiT by 1.82/0.49, respectively. Code is avaiable at https://github.com/OliverRensu/MVAR.

  • 6 authors
·
Nov 15, 2024

MSVM-UNet: Multi-Scale Vision Mamba UNet for Medical Image Segmentation

State Space Models (SSMs), especially Mamba, have shown great promise in medical image segmentation due to their ability to model long-range dependencies with linear computational complexity. However, accurate medical image segmentation requires the effective learning of both multi-scale detailed feature representations and global contextual dependencies. Although existing works have attempted to address this issue by integrating CNNs and SSMs to leverage their respective strengths, they have not designed specialized modules to effectively capture multi-scale feature representations, nor have they adequately addressed the directional sensitivity problem when applying Mamba to 2D image data. To overcome these limitations, we propose a Multi-Scale Vision Mamba UNet model for medical image segmentation, termed MSVM-UNet. Specifically, by introducing multi-scale convolutions in the VSS blocks, we can more effectively capture and aggregate multi-scale feature representations from the hierarchical features of the VMamba encoder and better handle 2D visual data. Additionally, the large kernel patch expanding (LKPE) layers achieve more efficient upsampling of feature maps by simultaneously integrating spatial and channel information. Extensive experiments on the Synapse and ACDC datasets demonstrate that our approach is more effective than some state-of-the-art methods in capturing and aggregating multi-scale feature representations and modeling long-range dependencies between pixels.

  • 4 authors
·
Aug 25, 2024

EquiNO: A Physics-Informed Neural Operator for Multiscale Simulations

Multiscale problems are ubiquitous in physics. Numerical simulations of such problems by solving partial differential equations (PDEs) at high resolution are computationally too expensive for many-query scenarios, e.g., uncertainty quantification, remeshing applications, topology optimization, and so forth. This limitation has motivated the application of data-driven surrogate models, where the microscale computations are substituted with a surrogate, usually acting as a black-box mapping between macroscale quantities. These models offer significant speedups but struggle with incorporating microscale physical constraints, such as the balance of linear momentum and constitutive models. In this contribution, we propose Equilibrium Neural Operator (EquiNO) as a complementary physics-informed PDE surrogate for predicting microscale physics and compare it with variational physics-informed neural and operator networks. Our framework, applicable to the so-called multiscale FE^{,2}, computations, introduces the FE-OL approach by integrating the finite element (FE) method with operator learning (OL). We apply the proposed FE-OL approach to quasi-static problems of solid mechanics. The results demonstrate that FE-OL can yield accurate solutions even when confronted with a restricted dataset during model development. Our results show that EquiNO achieves speedup factors exceeding 8000-fold compared to traditional methods and offers an optimal balance between data-driven and physics-based strategies.

  • 5 authors
·
Mar 27, 2025

UniGenX: Unified Generation of Sequence and Structure with Autoregressive Diffusion

Unified generation of sequence and structure for scientific data (e.g., materials, molecules, proteins) is a critical task. Existing approaches primarily rely on either autoregressive sequence models or diffusion models, each offering distinct advantages and facing notable limitations. Autoregressive models, such as GPT, Llama, and Phi-4, have demonstrated remarkable success in natural language generation and have been extended to multimodal tasks (e.g., image, video, and audio) using advanced encoders like VQ-VAE to represent complex modalities as discrete sequences. However, their direct application to scientific domains is challenging due to the high precision requirements and the diverse nature of scientific data. On the other hand, diffusion models excel at generating high-dimensional scientific data, such as protein, molecule, and material structures, with remarkable accuracy. Yet, their inability to effectively model sequences limits their potential as general-purpose multimodal foundation models. To address these challenges, we propose UniGenX, a unified framework that combines autoregressive next-token prediction with conditional diffusion models. This integration leverages the strengths of autoregressive models to ease the training of conditional diffusion models, while diffusion-based generative heads enhance the precision of autoregressive predictions. We validate the effectiveness of UniGenX on material and small molecule generation tasks, achieving a significant leap in state-of-the-art performance for material crystal structure prediction and establishing new state-of-the-art results for small molecule structure prediction, de novo design, and conditional generation. Notably, UniGenX demonstrates significant improvements, especially in handling long sequences for complex structures, showcasing its efficacy as a versatile tool for scientific data generation.

  • 25 authors
·
Mar 9, 2025

ZoomLDM: Latent Diffusion Model for multi-scale image generation

Diffusion models have revolutionized image generation, yet several challenges restrict their application to large-image domains, such as digital pathology and satellite imagery. Given that it is infeasible to directly train a model on 'whole' images from domains with potential gigapixel sizes, diffusion-based generative methods have focused on synthesizing small, fixed-size patches extracted from these images. However, generating small patches has limited applicability since patch-based models fail to capture the global structures and wider context of large images, which can be crucial for synthesizing (semantically) accurate samples. To overcome this limitation, we present ZoomLDM, a diffusion model tailored for generating images across multiple scales. Central to our approach is a novel magnification-aware conditioning mechanism that utilizes self-supervised learning (SSL) embeddings and allows the diffusion model to synthesize images at different 'zoom' levels, i.e., fixed-size patches extracted from large images at varying scales. ZoomLDM synthesizes coherent histopathology images that remain contextually accurate and detailed at different zoom levels, achieving state-of-the-art image generation quality across all scales and excelling in the data-scarce setting of generating thumbnails of entire large images. The multi-scale nature of ZoomLDM unlocks additional capabilities in large image generation, enabling computationally tractable and globally coherent image synthesis up to 4096 times 4096 pixels and 4times super-resolution. Additionally, multi-scale features extracted from ZoomLDM are highly effective in multiple instance learning experiments.

Procedural Generation of Grain Orientations using the Wave Function Collapse Algorithm

Statistics of grain sizes and orientations in metals correlate to the material's mechanical properties. Reproducing representative volume elements for further analysis of deformation and failure in metals, like 316L stainless steel, is particularly important due to their wide use in manufacturing goods today. Two approaches, initially created for video games, were considered for the procedural generation of representative grain microstructures. The first is the Wave Function Collapse (WFC) algorithm, and the second is constraint propagation and probabilistic inference through Markov Junior, a free and open-source software. This study aimed to investigate these two algorithms' effectiveness in using reference electron backscatter diffraction (EBSD) maps and recreating a statistically similar one that could be used in further research. It utilized two stainless steel EBSD maps as references to test both algorithms. First, the WFC algorithm was too constricting and, thus, incapable of producing images that resembled EBSDs. The second, MarkovJunior, was much more effective in creating a Voronoi tessellation that could be used to create an EBSD map in Python. When comparing the results between the reference and the generated EBSD, we discovered that the orientation and volume fractions were extremely similar. With the study, it was concluded that MarkovJunior is an effective machine learning tool that can reproduce representative grain microstructures.

  • 3 authors
·
Nov 20, 2023

Modeling and design of heterogeneous hierarchical bioinspired spider web structures using generative deep learning and additive manufacturing

Spider webs are incredible biological structures, comprising thin but strong silk filament and arranged into complex hierarchical architectures with striking mechanical properties (e.g., lightweight but high strength, achieving diverse mechanical responses). While simple 2D orb webs can easily be mimicked, the modeling and synthesis of 3D-based web structures remain challenging, partly due to the rich set of design features. Here we provide a detailed analysis of the heterogenous graph structures of spider webs, and use deep learning as a way to model and then synthesize artificial, bio-inspired 3D web structures. The generative AI models are conditioned based on key geometric parameters (including average edge length, number of nodes, average node degree, and others). To identify graph construction principles, we use inductive representation sampling of large experimentally determined spider web graphs, to yield a dataset that is used to train three conditional generative models: 1) An analog diffusion model inspired by nonequilibrium thermodynamics, with sparse neighbor representation, 2) a discrete diffusion model with full neighbor representation, and 3) an autoregressive transformer architecture with full neighbor representation. All three models are scalable, produce complex, de novo bio-inspired spider web mimics, and successfully construct graphs that meet the design objectives. We further propose algorithm that assembles web samples produced by the generative models into larger-scale structures based on a series of geometric design targets, including helical and parametric shapes, mimicking, and extending natural design principles towards integration with diverging engineering objectives. Several webs are manufactured using 3D printing and tested to assess mechanical properties.

  • 3 authors
·
Apr 11, 2023

SGDC: Structurally-Guided Dynamic Convolution for Medical Image Segmentation

Spatially variant dynamic convolution provides a principled approach of integrating spatial adaptivity into deep neural networks. However, mainstream designs in medical segmentation commonly generate dynamic kernels through average pooling, which implicitly collapses high-frequency spatial details into a coarse, spatially-compressed representation, leading to over-smoothed predictions that degrade the fidelity of fine-grained clinical structures. To address this limitation, we propose a novel Structure-Guided Dynamic Convolution (SGDC) mechanism, which leverages an explicitly supervised structure-extraction branch to guide the generation of dynamic kernels and gating signals for structure-aware feature modulation. Specifically, the high-fidelity boundary information from this auxiliary branch is fused with semantic features to enable spatially-precise feature modulation. By replacing context aggregation with pixel-wise structural guidance, the proposed design effectively prevents the information loss introduced by average pooling. Experimental results show that SGDC achieves state-of-the-art performance on ISIC 2016, PH2, ISIC 2018, and CoNIC datasets, delivering superior boundary fidelity by reducing the Hausdorff Distance (HD95) by 2.05, and providing consistent IoU gains of 0.99\%-1.49\% over pooling-based baselines. Moreover, the mechanism exhibits strong potential for extension to other fine-grained, structure-sensitive vision tasks, such as small-object detection, offering a principled solution for preserving structural integrity in medical image analysis. To facilitate reproducibility and encourage further research, the implementation code for both our SGE and SGDC modules has been is publicly released at https://github.com/solstice0621/SGDC.

  • 3 authors
·
Feb 26 2

Multi-scale self-guided attention for medical image segmentation

Even though convolutional neural networks (CNNs) are driving progress in medical image segmentation, standard models still have some drawbacks. First, the use of multi-scale approaches, i.e., encoder-decoder architectures, leads to a redundant use of information, where similar low-level features are extracted multiple times at multiple scales. Second, long-range feature dependencies are not efficiently modeled, resulting in non-optimal discriminative feature representations associated with each semantic class. In this paper we attempt to overcome these limitations with the proposed architecture, by capturing richer contextual dependencies based on the use of guided self-attention mechanisms. This approach is able to integrate local features with their corresponding global dependencies, as well as highlight interdependent channel maps in an adaptive manner. Further, the additional loss between different modules guides the attention mechanisms to neglect irrelevant information and focus on more discriminant regions of the image by emphasizing relevant feature associations. We evaluate the proposed model in the context of semantic segmentation on three different datasets: abdominal organs, cardiovascular structures and brain tumors. A series of ablation experiments support the importance of these attention modules in the proposed architecture. In addition, compared to other state-of-the-art segmentation networks our model yields better segmentation performance, increasing the accuracy of the predictions while reducing the standard deviation. This demonstrates the efficiency of our approach to generate precise and reliable automatic segmentations of medical images. Our code is made publicly available at https://github.com/sinAshish/Multi-Scale-Attention

  • 2 authors
·
Jun 6, 2019

MetamatBench: Integrating Heterogeneous Data, Computational Tools, and Visual Interface for Metamaterial Discovery

Metamaterials, engineered materials with architected structures across multiple length scales, offer unprecedented and tunable mechanical properties that surpass those of conventional materials. However, leveraging advanced machine learning (ML) for metamaterial discovery is hindered by three fundamental challenges: (C1) Data Heterogeneity Challenge arises from heterogeneous data sources, heterogeneous composition scales, and heterogeneous structure categories; (C2) Model Complexity Challenge stems from the intricate geometric constraints of ML models, which complicate their adaptation to metamaterial structures; and (C3) Human-AI Collaboration Challenge comes from the "dual black-box'' nature of sophisticated ML models and the need for intuitive user interfaces. To tackle these challenges, we introduce a unified framework, named MetamatBench, that operates on three levels. (1) At the data level, we integrate and standardize 5 heterogeneous, multi-modal metamaterial datasets. (2) The ML level provides a comprehensive toolkit that adapts 17 state-of-the-art ML methods for metamaterial discovery. It also includes a comprehensive evaluation suite with 12 novel performance metrics with finite element-based assessments to ensure accurate and reliable model validation. (3) The user level features a visual-interactive interface that bridges the gap between complex ML techniques and non-ML researchers, advancing property prediction and inverse design of metamaterials for research and applications. MetamatBench offers a unified platform deployed at http://zhoulab-1.cs.vt.edu:5550 that enables machine learning researchers and practitioners to develop and evaluate new methodologies in metamaterial discovery. For accessibility and reproducibility, we open-source our benchmark and the codebase at https://github.com/cjpcool/Metamaterial-Benchmark.

  • 13 authors
·
May 8, 2025

Cross-Scale Pansharpening via ScaleFormer and the PanScale Benchmark

Pansharpening aims to generate high-resolution multi-spectral images by fusing the spatial detail of panchromatic images with the spectral richness of low-resolution MS data. However, most existing methods are evaluated under limited, low-resolution settings, limiting their generalization to real-world, high-resolution scenarios. To bridge this gap, we systematically investigate the data, algorithmic, and computational challenges of cross-scale pansharpening. We first introduce PanScale, the first large-scale, cross-scale pansharpening dataset, accompanied by PanScale-Bench, a comprehensive benchmark for evaluating generalization across varying resolutions and scales. To realize scale generalization, we propose ScaleFormer, a novel architecture designed for multi-scale pansharpening. ScaleFormer reframes generalization across image resolutions as generalization across sequence lengths: it tokenizes images into patch sequences of the same resolution but variable length proportional to image scale. A Scale-Aware Patchify module enables training for such variations from fixed-size crops. ScaleFormer then decouples intra-patch spatial feature learning from inter-patch sequential dependency modeling, incorporating Rotary Positional Encoding to enhance extrapolation to unseen scales. Extensive experiments show that our approach outperforms SOTA methods in fusion quality and cross-scale generalization. The datasets and source code are available upon acceptance.

  • 10 authors
·
Feb 28

Unified Micromechanics Theory of Composites

We consider the matrix composite materials (CM) of either random (statistically homogeneous or inhomogeneous), periodic, or deterministic (neither random nor periodic) structures. CMs exhibit linear or nonlinear behavior, coupled or uncoupled multi-physical phenomena, locally elastic, weakly nonlocal (strain gradient and stress gradient), or strongly nonlocal (strain-type and displacement-type, peridynamics) phase properties. A modified Computational Analytical Micromechanics (CAM) approach introduces an exact Additive General Integral Equation (AGIE) for CMs of any structure and phase properties mentioned above. The unified iteration solution of static AGIEs is adapted to the body force with compact support serving as a fundamentally new universal training parameter. The approach also establishes a critical threshold for filtering out unsuitable sub-datasets of effective parameters through a novel Representative Volume Element (RVE) concept, which extends Hill's classical framework. This RVE concept eliminates sample size, boundary layer, and edge effects, making it applicable to CMs of any structure and phase properties, regardless of local or nonlocal, linear or nonlinear. Incorporating this new RVE concept into machine learning and neural network techniques enables the construction of any unpredefined surrogate nonlocal operators. The methodology is structured as a modular, block-based framework, allowing independent development and refinement of software components. This flexible, robust AGIE-CAM framework integrates data-driven, multi-scale, and multi-physics modeling, accelerating research in CM of any microtopology and phase properties considered. The AGIE-CAM framework represents a groundbreaking paradigm shift in the micromechanics of composites, redefining the very philosophy that underpins our understanding of their behavior at the microscopic level.

  • 1 authors
·
Mar 15, 2025

Uni-3DAR: Unified 3D Generation and Understanding via Autoregression on Compressed Spatial Tokens

Recent advancements in large language models and their multi-modal extensions have demonstrated the effectiveness of unifying generation and understanding through autoregressive next-token prediction. However, despite the critical role of 3D structural generation and understanding ({3D GU}) in AI for science, these tasks have largely evolved independently, with autoregressive methods remaining underexplored. To bridge this gap, we introduce Uni-3DAR, a unified framework that seamlessly integrates {3D GU} tasks via autoregressive prediction. At its core, Uni-3DAR employs a novel hierarchical tokenization that compresses 3D space using an octree, leveraging the inherent sparsity of 3D structures. It then applies an additional tokenization for fine-grained structural details, capturing key attributes such as atom types and precise spatial coordinates in microscopic 3D structures. We further propose two optimizations to enhance efficiency and effectiveness. The first is a two-level subtree compression strategy, which reduces the octree token sequence by up to 8x. The second is a masked next-token prediction mechanism tailored for dynamically varying token positions, significantly boosting model performance. By combining these strategies, Uni-3DAR successfully unifies diverse {3D GU} tasks within a single autoregressive framework. Extensive experiments across multiple microscopic {3D GU} tasks, including molecules, proteins, polymers, and crystals, validate its effectiveness and versatility. Notably, Uni-3DAR surpasses previous state-of-the-art diffusion models by a substantial margin, achieving up to 256\% relative improvement while delivering inference speeds up to 21.8x faster. The code is publicly available at https://github.com/dptech-corp/Uni-3DAR.

  • 8 authors
·
Mar 20, 2025 2

Crystal Diffusion Variational Autoencoder for Periodic Material Generation

Generating the periodic structure of stable materials is a long-standing challenge for the material design community. This task is difficult because stable materials only exist in a low-dimensional subspace of all possible periodic arrangements of atoms: 1) the coordinates must lie in the local energy minimum defined by quantum mechanics, and 2) global stability also requires the structure to follow the complex, yet specific bonding preferences between different atom types. Existing methods fail to incorporate these factors and often lack proper invariances. We propose a Crystal Diffusion Variational Autoencoder (CDVAE) that captures the physical inductive bias of material stability. By learning from the data distribution of stable materials, the decoder generates materials in a diffusion process that moves atomic coordinates towards a lower energy state and updates atom types to satisfy bonding preferences between neighbors. Our model also explicitly encodes interactions across periodic boundaries and respects permutation, translation, rotation, and periodic invariances. We significantly outperform past methods in three tasks: 1) reconstructing the input structure, 2) generating valid, diverse, and realistic materials, and 3) generating materials that optimize a specific property. We also provide several standard datasets and evaluation metrics for the broader machine learning community.

  • 5 authors
·
Oct 12, 2021

GraphShaper: Geometry-aware Alignment for Improving Transfer Learning in Text-Attributed Graphs

Graph foundation models represent a transformative paradigm for learning transferable representations across diverse graph domains. Recent methods leverage large language models to unify graph and text modalities into a shared representation space using contrastive learning. However, systematic evaluations reveal significant performance degradation at structural boundaries where distinct topological patterns converge, with accuracy losses exceeding 20 percentage points. This issue arises from a key limitation: current methods assume all graph structures can be encoded within a single Euclidean space. In reality, tree structures require hyperbolic geometry to preserve hierarchical branching, while cyclic patterns depend on spherical geometry for closure properties. At structural boundaries, nodes experience conflicting geometric constraints that uniform encoding spaces cannot resolve. This raises a crucial challenge: Can alignment frameworks be designed to respect the intrinsic geometric diversity of graph structures? We introduce GraphShaper, a geometry-aware framework that enhances graph encoding through multi-geometric specialization. Our approach employs expert networks tailored to different geometric spaces, dynamically computing fusion weights to adaptively integrate geometric properties based on local structural characteristics. This adaptive fusion preserves structural integrity before alignment with text embeddings. Extensive experiments demonstrate that GraphShaper achieves 9.47\% accuracy improvements on citation networks and 7.63\% on social networks in zero-shot settings.

  • 9 authors
·
Oct 13, 2025

Towards Open-Ended Visual Scientific Discovery with Sparse Autoencoders

Scientific archives now contain hundreds of petabytes of data across genomics, ecology, climate, and molecular biology that could reveal undiscovered patterns if systematically analyzed at scale. Large-scale, weakly-supervised datasets in language and vision have driven the development of foundation models whose internal representations encode structure (patterns, co-occurrences and statistical regularities) beyond their training objectives. Most existing methods extract structure only for pre-specified targets; they excel at confirmation but do not support open-ended discovery of unknown patterns. We ask whether sparse autoencoders (SAEs) can enable open-ended feature discovery from foundation model representations. We evaluate this question in controlled rediscovery studies, where the learned SAE features are tested for alignment with semantic concepts on a standard segmentation benchmark and compared against strong label-free alternatives on concept-alignment metrics. Applied to ecological imagery, the same procedure surfaces fine-grained anatomical structure without access to segmentation or part labels, providing a scientific case study with ground-truth validation. While our experiments focus on vision with an ecology case study, the method is domain-agnostic and applicable to models in other sciences (e.g., proteins, genomics, weather). Our results indicate that sparse decomposition provides a practical instrument for exploring what scientific foundation models have learned, an important prerequisite for moving from confirmation to genuine discovery.

  • 4 authors
·
Nov 21, 2025

Encoding Multi-level Dynamics in Effect Heterogeneity Estimation

Earth Observation (EO) data are increasingly used in policy analysis by enabling granular estimation of treatment effects. However, a challenge in EO-based causal inference lies in balancing the trade-off between capturing fine-grained individual heterogeneity and broader contextual information. This paper introduces Multi-scale Concatenation, a family of composable procedures that transform arbitrary single-scale CATE estimation algorithms into multi-scale algorithms. We benchmark the performance of Multi-scale Concatenation on a CATE estimation pipeline combining Vision Transformer (ViT) models fine-tuned on satellite images to encode images of different scales with Causal Forests to obtain the final CATE estimate. We first perform simulation studies, showing how a multi-scale approach captures multi-level dynamics that single-scale ViT models fail to capture. We then apply the multi-scale method to two randomized controlled trials (RCTs) conducted in Peru and Uganda using Landsat satellite imagery. In the RCT analysis, the Rank Average Treatment Effect Ratio (RATE Ratio) measure is employed to assess performance without ground truth individual treatment effects. Results indicate that Multi-scale Concatenation improves the performance of deep learning models in EO-based CATE estimation without the complexity of designing new multi-scale architectures for a specific use case.

HBFormer: A Hybrid-Bridge Transformer for Microtumor and Miniature Organ Segmentation

Medical image segmentation is a cornerstone of modern clinical diagnostics. While Vision Transformers that leverage shifted window-based self-attention have established new benchmarks in this field, they are often hampered by a critical limitation: their localized attention mechanism struggles to effectively fuse local details with global context. This deficiency is particularly detrimental to challenging tasks such as the segmentation of microtumors and miniature organs, where both fine-grained boundary definition and broad contextual understanding are paramount. To address this gap, we propose HBFormer, a novel Hybrid-Bridge Transformer architecture. The 'Hybrid' design of HBFormer synergizes a classic U-shaped encoder-decoder framework with a powerful Swin Transformer backbone for robust hierarchical feature extraction. The core innovation lies in its 'Bridge' mechanism, a sophisticated nexus for multi-scale feature integration. This bridge is architecturally embodied by our novel Multi-Scale Feature Fusion (MFF) decoder. Departing from conventional symmetric designs, the MFF decoder is engineered to fuse multi-scale features from the encoder with global contextual information. It achieves this through a synergistic combination of channel and spatial attention modules, which are constructed from a series of dilated and depth-wise convolutions. These components work in concert to create a powerful feature bridge that explicitly captures long-range dependencies and refines object boundaries with exceptional precision. Comprehensive experiments on challenging medical image segmentation datasets, including multi-organ, liver tumor, and bladder tumor benchmarks, demonstrate that HBFormer achieves state-of-the-art results, showcasing its outstanding capabilities in microtumor and miniature organ segmentation. Code and models are available at: https://github.com/lzeeorno/HBFormer.

  • 9 authors
·
Dec 3, 2025

Homogenization framework for rigid and non-rigid foldable origami metamaterials

Origami metamaterials typically consist of folded sheets with periodic patterns, conferring them with remarkable mechanical properties. In the context of Continuum Mechanics, the majority of existing predictive methods are mechanism analogs which favor rigid folding and panel bending. While effective in predicting primary deformation modes, existing methods fall short in capturing the full spectrum of deformation of non-rigid foldable origami, such as the emergence of curvature along straight creases, local strain at vertices and warpage in panels. To fully capture the entire deformation spectrum and enhance the accuracy of existing methods, this paper introduces a homogenization framework for origami metamaterials where the faces are modeled as plate elements. Both asymptotic and energy-based homogenization methods are formulated and implemented. As a representative crease pattern, we examine the Miura origami sheet homogenized as an equivalent Kirchhoff-Love plate. The results reveal that certain effective elastic properties are nonlinearly related to both the initial fold angle and the crease stiffness. When benchmarked with results from fully resolved simulations, our framework yields errors up to 12.9\%, while existing models, including the bar-and-hinge model and the rigid-panel model, show up to 161\% error. The differences in errors are associated with the complex modes of crease and panel deformation in non-rigid origami, unexplored by the existing models. This work demonstrates a precise and efficient continuum framework for origami metamaterials as an effective strategy for predicting their elastic properties, understanding their mechanics, and designing their functionalities.

  • 4 authors
·
Aug 22, 2025

When Do We Not Need Larger Vision Models?

Scaling up the size of vision models has been the de facto standard to obtain more powerful visual representations. In this work, we discuss the point beyond which larger vision models are not necessary. First, we demonstrate the power of Scaling on Scales (S^2), whereby a pre-trained and frozen smaller vision model (e.g., ViT-B or ViT-L), run over multiple image scales, can outperform larger models (e.g., ViT-H or ViT-G) on classification, segmentation, depth estimation, Multimodal LLM (MLLM) benchmarks, and robotic manipulation. Notably, S^2 achieves state-of-the-art performance in detailed understanding of MLLM on the V* benchmark, surpassing models such as GPT-4V. We examine the conditions under which S^2 is a preferred scaling approach compared to scaling on model size. While larger models have the advantage of better generalization on hard examples, we show that features of larger vision models can be well approximated by those of multi-scale smaller models. This suggests most, if not all, of the representations learned by current large pre-trained models can also be obtained from multi-scale smaller models. Our results show that a multi-scale smaller model has comparable learning capacity to a larger model, and pre-training smaller models with S^2 can match or even exceed the advantage of larger models. We release a Python package that can apply S^2 on any vision model with one line of code: https://github.com/bfshi/scaling_on_scales.

  • 5 authors
·
Mar 19, 2024 2

With Limited Data for Multimodal Alignment, Let the STRUCTURE Guide You

Multimodal models have demonstrated powerful capabilities in complex tasks requiring multimodal alignment including zero-shot classification and cross-modal retrieval. However, existing models typically rely on millions of paired multimodal samples, which are prohibitively expensive or infeasible to obtain in many domains. In this work, we explore the feasibility of building multimodal models with limited amount of paired data by aligning pretrained unimodal foundation models. We show that high-quality alignment is possible with as few as tens of thousands of paired samplesx2013less than 1% of the data typically used in the field. To achieve this, we introduce STRUCTURE, an effective regularization technique that preserves the neighborhood geometry of the latent space of unimodal encoders. Additionally, we show that aligning last layers is often suboptimal and demonstrate the benefits of aligning the layers with the highest representational similarity across modalities. These two components can be readily incorporated into existing alignment methods, yielding substantial gains across 24 zero-shot image classification and retrieval benchmarks, with average relative improvement of 51.6% in classification and 91.8% in retrieval tasks. Our results highlight the effectiveness and broad applicability of our framework for limited-sample multimodal learning and offer a promising path forward for resource-constrained domains.

  • 4 authors
·
Jun 20, 2025

A Framework for Fast and Stable Representations of Multiparameter Persistent Homology Decompositions

Topological data analysis (TDA) is an area of data science that focuses on using invariants from algebraic topology to provide multiscale shape descriptors for geometric data sets such as point clouds. One of the most important such descriptors is {\em persistent homology}, which encodes the change in shape as a filtration parameter changes; a typical parameter is the feature scale. For many data sets, it is useful to simultaneously vary multiple filtration parameters, for example feature scale and density. While the theoretical properties of single parameter persistent homology are well understood, less is known about the multiparameter case. In particular, a central question is the problem of representing multiparameter persistent homology by elements of a vector space for integration with standard machine learning algorithms. Existing approaches to this problem either ignore most of the multiparameter information to reduce to the one-parameter case or are heuristic and potentially unstable in the face of noise. In this article, we introduce a new general representation framework that leverages recent results on {\em decompositions} of multiparameter persistent homology. This framework is rich in information, fast to compute, and encompasses previous approaches. Moreover, we establish theoretical stability guarantees under this framework as well as efficient algorithms for practical computation, making this framework an applicable and versatile tool for analyzing geometric and point cloud data. We validate our stability results and algorithms with numerical experiments that demonstrate statistical convergence, prediction accuracy, and fast running times on several real data sets.

Multimodal Molecular Pretraining via Modality Blending

Self-supervised learning has recently gained growing interest in molecular modeling for scientific tasks such as AI-assisted drug discovery. Current studies consider leveraging both 2D and 3D molecular structures for representation learning. However, relying on straightforward alignment strategies that treat each modality separately, these methods fail to exploit the intrinsic correlation between 2D and 3D representations that reflect the underlying structural characteristics of molecules, and only perform coarse-grained molecule-level alignment. To derive fine-grained alignment and promote structural molecule understanding, we introduce an atomic-relation level "blend-then-predict" self-supervised learning approach, MoleBLEND, which first blends atom relations represented by different modalities into one unified relation matrix for joint encoding, then recovers modality-specific information for 2D and 3D structures individually. By treating atom relationships as anchors, MoleBLEND organically aligns and integrates visually dissimilar 2D and 3D modalities of the same molecule at fine-grained atomic level, painting a more comprehensive depiction of each molecule. Extensive experiments show that MoleBLEND achieves state-of-the-art performance across major 2D/3D molecular benchmarks. We further provide theoretical insights from the perspective of mutual-information maximization, demonstrating that our method unifies contrastive, generative (cross-modality prediction) and mask-then-predict (single-modality prediction) objectives into one single cohesive framework.

  • 7 authors
·
Jul 12, 2023

Multi-scale Iterative Refinement towards Robust and Versatile Molecular Docking

Molecular docking is a key computational tool utilized to predict the binding conformations of small molecules to protein targets, which is fundamental in the design of novel drugs. Despite recent advancements in geometric deep learning-based approaches leading to improvements in blind docking efficiency, these methods have encountered notable challenges, such as limited generalization performance on unseen proteins, the inability to concurrently address the settings of blind docking and site-specific docking, and the frequent occurrence of physical implausibilities such as inter-molecular steric clash. In this study, we introduce DeltaDock, a robust and versatile framework designed for efficient molecular docking to overcome these challenges. DeltaDock operates in a two-step process: rapid initial complex structures sampling followed by multi-scale iterative refinement of the initial structures. In the initial stage, to sample accurate structures with high efficiency, we develop a ligand-dependent binding site prediction model founded on large protein models and graph neural networks. This model is then paired with GPU-accelerated sampling algorithms. The sampled structures are updated using a multi-scale iterative refinement module that captures both protein-ligand atom-atom interactions and residue-atom interactions in the following stage. Distinct from previous geometric deep learning methods that are conditioned on the blind docking setting, DeltaDock demonstrates superior performance in both blind docking and site-specific docking settings. Comprehensive experimental results reveal that DeltaDock consistently surpasses baseline methods in terms of docking accuracy. Furthermore, it displays remarkable generalization capabilities and proficiency for predicting physically valid structures, thereby attesting to its robustness and reliability in various scenarios.

  • 4 authors
·
Nov 30, 2023

Discovery and recovery of crystalline materials with property-conditioned transformers

Generative models have recently shown great promise for accelerating the design and discovery of new functional materials. Conditional generation enhances this capacity by allowing inverse design, where specific desired properties can be requested during the generation process. However, conditioning of transformer-based approaches, in particular, is constrained by discrete tokenisation schemes and the risk of catastrophic forgetting during fine-tuning. This work introduces CrystaLLM-π (property injection), a conditional autoregressive framework that integrates continuous property representations directly into the transformer's attention mechanism. Two architectures, Property-Key-Value (PKV) Prefix attention and PKV Residual attention, are presented. These methods bypass inefficient sequence-level tokenisation and preserve foundational knowledge from unsupervised pre-training on Crystallographic Information Files (CIFs) as textual input. We establish the efficacy of these mechanisms through systematic robustness studies and evaluate the framework's versatility across two distinct tasks. First, for structure recovery, the model processes high-dimensional, heterogeneous X-ray diffraction patterns, achieving structural accuracy competitive with specialised models and demonstrating applications to experimental structure recovery and polymorph differentiation. Second, for materials discovery, the model is fine-tuned on a specialised photovoltaic dataset to generate novel, stable candidates validated by Density Functional Theory (DFT). It implicitly learns to target optimal band gap regions for high photovoltaic efficiency, demonstrating a capability to map complex structure-property relationships. CrystaLLM-π provides a unified, flexible, and computationally efficient framework for inverse materials design.

  • 8 authors
·
Nov 26, 2025

Redesigning Multi-Scale Neural Network for Crowd Counting

Perspective distortions and crowd variations make crowd counting a challenging task in computer vision. To tackle it, many previous works have used multi-scale architecture in deep neural networks (DNNs). Multi-scale branches can be either directly merged (e.g. by concatenation) or merged through the guidance of proxies (e.g. attentions) in the DNNs. Despite their prevalence, these combination methods are not sophisticated enough to deal with the per-pixel performance discrepancy over multi-scale density maps. In this work, we redesign the multi-scale neural network by introducing a hierarchical mixture of density experts, which hierarchically merges multi-scale density maps for crowd counting. Within the hierarchical structure, an expert competition and collaboration scheme is presented to encourage contributions from all scales; pixel-wise soft gating nets are introduced to provide pixel-wise soft weights for scale combinations in different hierarchies. The network is optimized using both the crowd density map and the local counting map, where the latter is obtained by local integration on the former. Optimizing both can be problematic because of their potential conflicts. We introduce a new relative local counting loss based on relative count differences among hard-predicted local regions in an image, which proves to be complementary to the conventional absolute error loss on the density map. Experiments show that our method achieves the state-of-the-art performance on five public datasets, i.e. ShanghaiTech, UCF_CC_50, JHU-CROWD++, NWPU-Crowd and Trancos.

  • 4 authors
·
Aug 4, 2022

UniEM-3M: A Universal Electron Micrograph Dataset for Microstructural Segmentation and Generation

Quantitative microstructural characterization is fundamental to materials science, where electron micrograph (EM) provides indispensable high-resolution insights. However, progress in deep learning-based EM characterization has been hampered by the scarcity of large-scale, diverse, and expert-annotated datasets, due to acquisition costs, privacy concerns, and annotation complexity. To address this issue, we introduce UniEM-3M, the first large-scale and multimodal EM dataset for instance-level understanding. It comprises 5,091 high-resolution EMs, about 3 million instance segmentation labels, and image-level attribute-disentangled textual descriptions, a subset of which will be made publicly available. Furthermore, we are also releasing a text-to-image diffusion model trained on the entire collection to serve as both a powerful data augmentation tool and a proxy for the complete data distribution. To establish a rigorous benchmark, we evaluate various representative instance segmentation methods on the complete UniEM-3M and present UniEM-Net as a strong baseline model. Quantitative experiments demonstrate that this flow-based model outperforms other advanced methods on this challenging benchmark. Our multifaceted release of a partial dataset, a generative model, and a comprehensive benchmark -- available at huggingface -- will significantly accelerate progress in automated materials analysis.

  • 11 authors
·
Aug 22, 2025

Microstructural Geometry Revealed by NMR Lineshape Analysis

We introduce a technique for extracting microstructural geometry from NMR lineshape analysis in porous materials at angstrom-scale resolution with the use of weak magnetic field gradients. Diverging from the generally held view of FID signals undergoing simple exponential decay, we show that a detailed analysis of the line shape can unravel structural geometry on much smaller scales than previously thought. While the original q-space PFG NMR relies on strong magnetic field gradients in order to achieve high spatial resolution, our current approach reaches comparable or higher resolution using much weaker gradients. As a model system, we simulated gas diffusion for xenon confined within carbon nanotubes over a range of temperatures and nanotube diameters in order to unveil manifestations of confinement in the diffusion behavior. We report a multiscale scheme that couples the above MD simulations with the generalized Langevin equation to estimate the transport properties of interest for this problem, such as diffusivity coefficients and NMR lineshapes, using the Green-Kubo correlation function to correctly evaluate time-dependent diffusion. Our results highlight how NMR methodologies can be adapted as effective means towards structural investigation at very small scales when dealing with complicated geometries. This method is expected to find applications in materials science, catalysis, biomedicine and other areas.

  • 2 authors
·
Oct 12, 2024

Complexity in Complexity: Understanding Visual Complexity Through Structure, Color, and Surprise

Understanding how humans perceive visual complexity is a key area of study in visual cognition. Previous approaches to modeling visual complexity assessments have often resulted in intricate, difficult-to-interpret algorithms that employ numerous features or sophisticated deep learning architectures. While these complex models achieve high performance on specific datasets, they often sacrifice interpretability, making it challenging to understand the factors driving human perception of complexity. Recently (Shen, et al. 2024) proposed an interpretable segmentation-based model that accurately predicted complexity across various datasets, supporting the idea that complexity can be explained simply. In this work, we investigate the failure of their model to capture structural, color and surprisal contributions to complexity. To this end, we propose Multi-Scale Sobel Gradient (MSG) which measures spatial intensity variations, Multi-Scale Unique Color (MUC) which quantifies colorfulness across multiple scales, and surprise scores generated using a Large Language Model. We test our features on existing benchmarks and a novel dataset (Surprising Visual Genome) containing surprising images from Visual Genome. Our experiments demonstrate that modeling complexity accurately is not as simple as previously thought, requiring additional perceptual and semantic factors to address dataset biases. Our model improves predictive performance while maintaining interpretability, offering deeper insights into how visual complexity is perceived and assessed. Our code, analysis and data are available at https://github.com/Complexity-Project/Complexity-in-Complexity.

  • 4 authors
·
Jan 27, 2025

Encoder-Decoder Based Convolutional Neural Networks with Multi-Scale-Aware Modules for Crowd Counting

In this paper, we propose two modified neural networks based on dual path multi-scale fusion networks (SFANet) and SegNet for accurate and efficient crowd counting. Inspired by SFANet, the first model, which is named M-SFANet, is attached with atrous spatial pyramid pooling (ASPP) and context-aware module (CAN). The encoder of M-SFANet is enhanced with ASPP containing parallel atrous convolutional layers with different sampling rates and hence able to extract multi-scale features of the target object and incorporate larger context. To further deal with scale variation throughout an input image, we leverage the CAN module which adaptively encodes the scales of the contextual information. The combination yields an effective model for counting in both dense and sparse crowd scenes. Based on the SFANet decoder structure, M-SFANet's decoder has dual paths, for density map and attention map generation. The second model is called M-SegNet, which is produced by replacing the bilinear upsampling in SFANet with max unpooling that is used in SegNet. This change provides a faster model while providing competitive counting performance. Designed for high-speed surveillance applications, M-SegNet has no additional multi-scale-aware module in order to not increase the complexity. Both models are encoder-decoder based architectures and are end-to-end trainable. We conduct extensive experiments on five crowd counting datasets and one vehicle counting dataset to show that these modifications yield algorithms that could improve state-of-the-art crowd counting methods. Codes are available at https://github.com/Pongpisit-Thanasutives/Variations-of-SFANet-for-Crowd-Counting.

  • 4 authors
·
Mar 11, 2020

Decoding with Structured Awareness: Integrating Directional, Frequency-Spatial, and Structural Attention for Medical Image Segmentation

To address the limitations of Transformer decoders in capturing edge details, recognizing local textures and modeling spatial continuity, this paper proposes a novel decoder framework specifically designed for medical image segmentation, comprising three core modules. First, the Adaptive Cross-Fusion Attention (ACFA) module integrates channel feature enhancement with spatial attention mechanisms and introduces learnable guidance in three directions (planar, horizontal, and vertical) to enhance responsiveness to key regions and structural orientations. Second, the Triple Feature Fusion Attention (TFFA) module fuses features from Spatial, Fourier and Wavelet domains, achieving joint frequency-spatial representation that strengthens global dependency and structural modeling while preserving local information such as edges and textures, making it particularly effective in complex and blurred boundary scenarios. Finally, the Structural-aware Multi-scale Masking Module (SMMM) optimizes the skip connections between encoder and decoder by leveraging multi-scale context and structural saliency filtering, effectively reducing feature redundancy and improving semantic interaction quality. Working synergistically, these modules not only address the shortcomings of traditional decoders but also significantly enhance performance in high-precision tasks such as tumor segmentation and organ boundary extraction, improving both segmentation accuracy and model generalization. Experimental results demonstrate that this framework provides an efficient and practical solution for medical image segmentation.

  • 3 authors
·
Dec 5, 2025

MechGPT, a language-based strategy for mechanics and materials modeling that connects knowledge across scales, disciplines and modalities

For centuries, researchers have sought out ways to connect disparate areas of knowledge. While early scholars (Galileo, da Vinci, etc.) were experts across fields, specialization has taken hold later. With the advent of Artificial Intelligence, we can now explore relationships across areas (e.g., mechanics-biology) or disparate domains (e.g., failure mechanics-art). To achieve this, we use a fine-tuned Large Language Model (LLM), here for a subset of knowledge in multiscale materials failure. The approach includes the use of a general-purpose LLM to distill question-answer pairs from raw sources followed by LLM fine-tuning. The resulting MechGPT LLM foundation model is used in a series of computational experiments to explore its capacity for knowledge retrieval, various language tasks, hypothesis generation, and connecting knowledge across disparate areas. While the model has some ability to recall knowledge from training, we find that LLMs are particularly useful to extract structural insights through Ontological Knowledge Graphs. These interpretable graph structures provide explanatory insights, frameworks for new research questions, and visual representations of knowledge that also can be used in retrieval-augmented generation. Three versions of MechGPT are discussed, featuring different sizes from 13 billion to 70 billion parameters, and reaching context lengths of more than 10,000 tokens. This provides ample capacity for sophisticated retrieval augmented strategies, as well as agent-based modeling where multiple LLMs interact collaboratively and/or adversarially, the incorporation of new data from the literature or web searches, as well as multimodality.

  • 1 authors
·
Oct 16, 2023

Multiscale Investigation of Chemical Interference in Proteins

We developed a multiscale approach (MultiSCAAL) that integrates the potential of mean force (PMF) obtained from all-atomistic molecular dynamics simulations with a knowledge-based energy function for coarse-grained molecular simulations in better exploring the energy landscape of a small protein under chemical interference such as chemical denaturation. An excessive amount of water molecules in all-atomistic molecular dynamics simulations often negatively impacts the sampling efficiency of some advanced sampling techniques such as the replica exchange method and it makes the investigation of chemical interferences on protein dynamics difficult. Thus, there is a need to develop an effective strategy that focuses on sampling structural changes in protein conformations rather than solvent molecule fluctuations. In this work, we address this issue by devising a multiscale simulation scheme (MultiSCAAL) that bridges the gap between all-atomistic molecular dynamics simulation and coarse-grained molecular simulation. The two key features of this scheme are the Boltzmann inversion and a protein atomistic reconstruction method we previously developed (SCAAL). Using MultiSCAAL, we were able to enhance the sampling efficiency of proteins solvated by explicit water molecules. Our method has been tested on the folding energy landscape of a small protein Trp-cage with explicit solvent under 8M urea using both the all-atomistic replica exchange molecular dynamics (AA-REMD) and MultiSCAAL. We compared computational analyses on ensemble conformations of Trp-cage with its available experimental NOE distances. The analysis demonstrated that conformations explored by MultiSCAAL better agree with the ones probed in the experiments because it can effectively capture the changes in side chain orientations that can flip out of the hydrophobic pocket in the presence of urea and water molecules.

  • 3 authors
·
Apr 9, 2010

MSMA: Multi-Scale Feature Fusion For Multi-Attribute 3D Face Reconstruction From Unconstrained Images

Reconstructing 3D face from a single unconstrained image remains a challenging problem due to diverse conditions in unconstrained environments. Recently, learning-based methods have achieved notable results by effectively capturing complex facial structures and details across varying conditions. Consequently, many existing approaches employ projection-based losses between generated and input images to constrain model training. However, learning-based methods for 3D face reconstruction typically require substantial amounts of 3D facial data, which is difficult and costly to obtain. Consequently, to reduce reliance on labeled 3D face datasets, many existing approaches employ projection-based losses between generated and input images to constrain model training. Nonetheless, despite these advancements, existing approaches frequently struggle to capture detailed and multi-scale features under diverse facial attributes and conditions, leading to incomplete or less accurate reconstructions. In this paper, we propose a Multi-Scale Feature Fusion with Multi-Attribute (MSMA) framework for 3D face reconstruction from unconstrained images. Our method integrates multi-scale feature fusion with a focus on multi-attribute learning and leverages a large-kernel attention module to enhance the precision of feature extraction across scales, enabling accurate 3D facial parameter estimation from a single 2D image. Comprehensive experiments on the MICC Florence, Facewarehouse and custom-collect datasets demonstrate that our approach achieves results on par with current state-of-the-art methods, and in some instances, surpasses SOTA performance across challenging conditions.

  • 1 authors
·
Sep 15, 2025

Solving High Frequency and Multi-Scale PDEs with Gaussian Processes

Machine learning based solvers have garnered much attention in physical simulation and scientific computing, with a prominent example, physics-informed neural networks (PINNs). However, PINNs often struggle to solve high-frequency and multi-scale PDEs, which can be due to spectral bias during neural network training. To address this problem, we resort to the Gaussian process (GP) framework. To flexibly capture the dominant frequencies, we model the power spectrum of the PDE solution with a student t mixture or Gaussian mixture. We apply the inverse Fourier transform to obtain the covariance function (by Wiener-Khinchin theorem). The covariance derived from the Gaussian mixture spectrum corresponds to the known spectral mixture kernel. Next, we estimate the mixture weights in the log domain, which we show is equivalent to placing a Jeffreys prior. It automatically induces sparsity, prunes excessive frequencies, and adjusts the remaining toward the ground truth. Third, to enable efficient and scalable computation on massive collocation points, which are critical to capture high frequencies, we place the collocation points on a grid, and multiply our covariance function at each input dimension. We use the GP conditional mean to predict the solution and its derivatives so as to fit the boundary condition and the equation itself. As a result, we can derive a Kronecker product structure in the covariance matrix. We use Kronecker product properties and multilinear algebra to promote computational efficiency and scalability, without low-rank approximations. We show the advantage of our method in systematic experiments. The code is released at https://github.com/xuangu-fang/Gaussian-Process-Slover-for-High-Freq-PDE.

  • 6 authors
·
Nov 8, 2023

TransRef: Multi-Scale Reference Embedding Transformer for Reference-Guided Image Inpainting

Image inpainting for completing complicated semantic environments and diverse hole patterns of corrupted images is challenging even for state-of-the-art learning-based inpainting methods trained on large-scale data. A reference image capturing the same scene of a corrupted image offers informative guidance for completing the corrupted image as it shares similar texture and structure priors to that of the holes of the corrupted image. In this work, we propose a transformer-based encoder-decoder network, named TransRef, for reference-guided image inpainting. Specifically, the guidance is conducted progressively through a reference embedding procedure, in which the referencing features are subsequently aligned and fused with the features of the corrupted image. For precise utilization of the reference features for guidance, a reference-patch alignment (Ref-PA) module is proposed to align the patch features of the reference and corrupted images and harmonize their style differences, while a reference-patch transformer (Ref-PT) module is proposed to refine the embedded reference feature. Moreover, to facilitate the research of reference-guided image restoration tasks, we construct a publicly accessible benchmark dataset containing 50K pairs of input and reference images. Both quantitative and qualitative evaluations demonstrate the efficacy of the reference information and the proposed method over the state-of-the-art methods in completing complex holes. Code and dataset can be accessed at https://github.com/Cameltr/TransRef.

  • 7 authors
·
Jun 20, 2023

Simplicial Closure and higher-order link prediction

Networks provide a powerful formalism for modeling complex systems by using a model of pairwise interactions. But much of the structure within these systems involves interactions that take place among more than two nodes at once; for example, communication within a group rather than person-to person, collaboration among a team rather than a pair of coauthors, or biological interaction between a set of molecules rather than just two. Such higher-order interactions are ubiquitous, but their empirical study has received limited attention, and little is known about possible organizational principles of such structures. Here we study the temporal evolution of 19 datasets with explicit accounting for higher-order interactions. We show that there is a rich variety of structure in our datasets but datasets from the same system types have consistent patterns of higher-order structure. Furthermore, we find that tie strength and edge density are competing positive indicators of higher-order organization, and these trends are consistent across interactions involving differing numbers of nodes. To systematically further the study of theories for such higher-order structures, we propose higher-order link prediction as a benchmark problem to assess models and algorithms that predict higher-order structure. We find a fundamental differences from traditional pairwise link prediction, with a greater role for local rather than long-range information in predicting the appearance of new interactions.

  • 5 authors
·
Feb 19, 2018

3D Medical Image Segmentation based on multi-scale MPU-Net

The high cure rate of cancer is inextricably linked to physicians' accuracy in diagnosis and treatment, therefore a model that can accomplish high-precision tumor segmentation has become a necessity in many applications of the medical industry. It can effectively lower the rate of misdiagnosis while considerably lessening the burden on clinicians. However, fully automated target organ segmentation is problematic due to the irregular stereo structure of 3D volume organs. As a basic model for this class of real applications, U-Net excels. It can learn certain global and local features, but still lacks the capacity to grasp spatial long-range relationships and contextual information at multiple scales. This paper proposes a tumor segmentation model MPU-Net for patient volume CT images, which is inspired by Transformer with a global attention mechanism. By combining image serialization with the Position Attention Module, the model attempts to comprehend deeper contextual dependencies and accomplish precise positioning. Each layer of the decoder is also equipped with a multi-scale module and a cross-attention mechanism. The capability of feature extraction and integration at different levels has been enhanced, and the hybrid loss function developed in this study can better exploit high-resolution characteristic information. Moreover, the suggested architecture is tested and evaluated on the Liver Tumor Segmentation Challenge 2017 (LiTS 2017) dataset. Compared with the benchmark model U-Net, MPU-Net shows excellent segmentation results. The dice, accuracy, precision, specificity, IOU, and MCC metrics for the best model segmentation results are 92.17%, 99.08%, 91.91%, 99.52%, 85.91%, and 91.74%, respectively. Outstanding indicators in various aspects illustrate the exceptional performance of this framework in automatic medical image segmentation.

  • 3 authors
·
Jul 11, 2023

FSMC-Pose: Frequency and Spatial Fusion with Multiscale Self-calibration for Cattle Mounting Pose Estimation

Mounting posture is an important visual indicator of estrus in dairy cattle. However, achieving reliable mounting pose estimation in real-world environments remains challenging due to cluttered backgrounds and frequent inter-animal occlusion. We present FSMC-Pose, a top-down framework that integrates a lightweight frequency-spatial fusion backbone, CattleMountNet, and a multiscale self-calibration head, SC2Head. Specifically, we design two algorithmic components for CattleMountNet: the Spatial Frequency Enhancement Block (SFEBlock) and the Receptive Aggregation Block (RABlock). SFEBlock separates cattle from cluttered backgrounds, while RABlock captures multiscale contextual information. The Spatial-Channel Self-Calibration Head (SC2Head) attends to spatial and channel dependencies and introduces a self-calibration branch to mitigate structural misalignment under inter-animal overlap. We construct a mounting dataset, MOUNT-Cattle, covering 1176 mounting instances, which follows the COCO format and supports drop-in training across pose estimation models. Using a comprehensive dataset that combines MOUNT-Cattle with the public NWAFU-Cattle dataset, FSMC-Pose achieves higher accuracy than strong baselines, with markedly lower computational and parameter costs, while maintaining real-time inference on commodity GPUs. Extensive experiments and qualitative analyses show that FSMC-Pose effectively captures and estimates cattle mounting pose in complex and cluttered environments. Dataset and code are available at https://github.com/elianafang/FSMC-Pose.

  • 8 authors
·
Mar 17

A Signer-Invariant Conformer and Multi-Scale Fusion Transformer for Continuous Sign Language Recognition

Continuous Sign Language Recognition (CSLR) faces multiple challenges, including significant inter-signer variability and poor generalization to novel sentence structures. Traditional solutions frequently fail to handle these issues efficiently. For overcoming these constraints, we propose a dual-architecture framework. For the Signer-Independent (SI) challenge, we propose a Signer-Invariant Conformer that combines convolutions with multi-head self-attention to learn robust, signer-agnostic representations from pose-based skeletal keypoints. For the Unseen-Sentences (US) task, we designed a Multi-Scale Fusion Transformer with a novel dual-path temporal encoder that captures both fine-grained posture dynamics, enabling the model's ability to comprehend novel grammatical compositions. Experiments on the challenging Isharah-1000 dataset establish a new standard for both CSLR benchmarks. The proposed conformer architecture achieves a Word Error Rate (WER) of 13.07% on the SI challenge, a reduction of 13.53% from the state-of-the-art. On the US task, the transformer model scores a WER of 47.78%, surpassing previous work. In the SignEval 2025 CSLR challenge, our team placed 2nd in the US task and 4th in the SI task, demonstrating the performance of these models. The findings validate our key hypothesis: that developing task-specific networks designed for the particular challenges of CSLR leads to considerable performance improvements and establishes a new baseline for further research. The source code is available at: https://github.com/rezwanh001/MSLR-Pose86K-CSLR-Isharah.

  • 4 authors
·
Aug 12, 2025

Robust Layerwise Scaling Rules by Proper Weight Decay Tuning

Empirical scaling laws prescribe how to allocate parameters, data, and compute, while maximal-update parameterization (muP) enables learning-rate transfer across widths by equalizing early-time update magnitudes. However, in modern scale-invariant architectures, training quickly enters an optimizer-governed steady state where normalization layers create backward scale sensitivity and the effective learning rate becomes width dependent, degrading muP transfer. We address this by introducing a weight-decay scaling rule for AdamW that preserves sublayer gain across widths. Empirically, the singular-value spectrum of each matrix parameter scales in norm as eta/lambda with an approximately invariant shape; under width scaling d, we observe that the top singular value scales approximately as eta/lambdacdot d^{0.75}. Combining this observation with the muP learning-rate rule eta_2propto d^{-1} for matrix-like parameters implies an empirical weight-decay scaling rule lambda_2propto d that approximately keeps sublayer gains width invariant. Together with vector-like parameters trained at eta_1=Theta_d(1) and lambda_1=0, this yields zero-shot transfer of both learning rate and weight decay from proxy to target widths, removing per-width sweeps. We validate the rule on LLaMA-style Transformers and in a minimal synthetic setting, and we provide a simple diagnostic, matching top singular values, to check sublayer-gain invariance. Our results extend muP beyond the near-init regime by explicitly controlling steady-state scales set by the optimizer, offering a practical recipe for width-robust hyperparameter transfer under AdamW.