Yutong Lu

Yupan Huang, Tengchao Lv, Lei Cui et al. · microsoft-research

Self-supervised pre-training techniques have achieved remarkable progress in Document AI. Most multimodal pre-trained models use a masked language modeling objective to learn bidirectional representations on the text modality, but they differ in pre-training objectives for the image modality. This discrepancy adds difficulty to multimodal representation learning. In this paper, we propose \textbf{LayoutLMv3} to pre-train multimodal Transformers for Document AI with unified text and image masking. Additionally, LayoutLMv3 is pre-trained with a word-patch alignment objective to learn cross-modal alignment by predicting whether the corresponding image patch of a text word is masked. The simple unified architecture and training objectives make LayoutLMv3 a general-purpose pre-trained model for both text-centric and image-centric Document AI tasks. Experimental results show that LayoutLMv3 achieves state-of-the-art performance not only in text-centric tasks, including form understanding, receipt understanding, and document visual question answering, but also in image-centric tasks such as document image classification and document layout analysis. The code and models are publicly available at \url{https://aka.ms/layoutlmv3}.

Yupan Huang, Zaiqiao Meng, Fangyu Liu et al. · cambridge, deepmind

Large language models exhibit enhanced zero-shot performance on various tasks when fine-tuned with instruction-following data. Multimodal instruction-following models extend these capabilities by integrating both text and images. However, existing models such as MiniGPT-4 and LLaVA face challenges in maintaining dialogue coherence in scenarios involving multiple images. A primary reason is the lack of a specialized dataset for this critical application. To bridge these gaps, we introduce SparklesDialogue, the first machine-generated dialogue dataset tailored for word-level interleaved multi-image and text interactions. Furthermore, we construct SparklesEval, a GPT-assisted benchmark for quantitatively assessing a model's conversational competence across multiple images and dialogue turns. We then present SparklesChat, a multimodal instruction-following model for open-ended dialogues across multiple images. Our experiments validate the effectiveness of training SparklesChat with SparklesDialogue based on MiniGPT-4 and LLaVA-v1.5, which enhances comprehension across multiple images and dialogue turns, and does not compromise single-image understanding capabilities. Qualitative evaluations further demonstrate SparklesChat's generality in handling real-world applications. All resources related to this study are publicly available at https://github.com/HYPJUDY/Sparkles.

Gaojie Wu, Wei-Shi Zheng, Yutong Lu et al.

Vision Transformer (ViT) has shown great potential for various visual tasks due to its ability to model long-range dependency. However, ViT requires a large amount of computing resource to compute the global self-attention. In this work, we propose a ladder self-attention block with multiple branches and a progressive shift mechanism to develop a light-weight transformer backbone that requires less computing resources (e.g. a relatively small number of parameters and FLOPs), termed Progressive Shift Ladder Transformer (PSLT). First, the ladder self-attention block reduces the computational cost by modelling local self-attention in each branch. In the meanwhile, the progressive shift mechanism is proposed to enlarge the receptive field in the ladder self-attention block by modelling diverse local self-attention for each branch and interacting among these branches. Second, the input feature of the ladder self-attention block is split equally along the channel dimension for each branch, which considerably reduces the computational cost in the ladder self-attention block (with nearly 1/3 the amount of parameters and FLOPs), and the outputs of these branches are then collaborated by a pixel-adaptive fusion. Therefore, the ladder self-attention block with a relatively small number of parameters and FLOPs is capable of modelling long-range interactions. Based on the ladder self-attention block, PSLT performs well on several vision tasks, including image classification, objection detection and person re-identification. On the ImageNet-1k dataset, PSLT achieves a top-1 accuracy of 79.9% with 9.2M parameters and 1.9G FLOPs, which is comparable to several existing models with more than 20M parameters and 4G FLOPs. Code is available at https://isee-ai.cn/wugaojie/PSLT.html.

Jie Li, Wenzhao Wu, Junqi Hu et al.

While large language models (LLMs) have been extensively evaluated on code generation tasks for general-purpose programming and GPU-accelerated environments (e.g., PyTorch, CUDA), their capabilities in CPU-oriented high-performance computing (HPC) across diverse architectures remain underexplored. To bridge this gap, we introduce CodegenBench, a comprehensive benchmark suite designed to evaluate the generation of efficient parallel code across three distinct hardware platforms: x86_64, Sunway, and Kunpeng. Our benchmark comprises 106 standard Basic Linear Algebra Subprograms (BLAS) routines establishing a fundamental baseline, alongside 20 specialized computational kernels adapted for each of the unique supercomputing architectures (LeetSunway and LeetKunpeng). Our extensive evaluation reveals that while state-of-the-art LLMs can generate optimized code for ubiquitous architectures like x86_64, they exhibit significant performance degradation on domain-specific architectures with limited public documentation and training data, highlighting critical limitations in cross-platform generalization. Furthermore, our analysis of factors influencing code quality such as implementation length and task complexity indicates that current LLMs are most effective for moderately difficult problems requiring concise code snippets. We open-source our dataset and automated evaluation infrastructure to facilitate future research in LLM-driven high-performance code generation. The resources are available at https://anonymous.4open.science/r/CodegenBench-EDE1/ and https://anonymous.4open.science/r/CodegenBenchDataset-2551.

Jiangsu Du, Ziming Liu, Jiarui Fang et al. · berkeley

Large transformer models display promising performance on a wide range of natural language processing (NLP) tasks. Although the AI community has expanded the model scale to the trillion parameter level, the practical deployment of 10-100 billion parameter models is still uncertain due to the latency, throughput, and memory constraints. In this paper, we proposed EnergonAI to solve the challenges of the efficient deployment of 10-100 billion parameter transformer models on single- or multi-GPU systems. EnergonAI adopts a hierarchy-controller system architecture to coordinate multiple devices and efficiently support different parallel patterns. It delegates the execution of sub-models to multiple workers in the single-controller style and applies tensor parallelism and pipeline parallelism among the workers in a multi-controller style. Upon the novel architecture, we propose three techniques, i.e. non-blocking pipeline parallelism, distributed redundant computation elimination, and peer memory pooling. EnergonAI enables the users to program complex parallel code the same as a serial one. Compared with the FasterTransformer, we have proven that EnergonAI has superior performance on latency and throughput. In our experiments, EnergonAI can achieve 37% latency reduction in tensor parallelism, 10% scalability improvement in pipeline parallelism, and it improves the model scale inferred on a single GPU by using a larger heterogeneous memory space at cost of limited performance reduction.

Rui Jiao, Wenbing Huang, Peijia Lin et al.

Crystal Structure Prediction (CSP) is crucial in various scientific disciplines. While CSP can be addressed by employing currently-prevailing generative models (e.g. diffusion models), this task encounters unique challenges owing to the symmetric geometry of crystal structures -- the invariance of translation, rotation, and periodicity. To incorporate the above symmetries, this paper proposes DiffCSP, a novel diffusion model to learn the structure distribution from stable crystals. To be specific, DiffCSP jointly generates the lattice and atom coordinates for each crystal by employing a periodic-E(3)-equivariant denoising model, to better model the crystal geometry. Notably, different from related equivariant generative approaches, DiffCSP leverages fractional coordinates other than Cartesian coordinates to represent crystals, remarkably promoting the diffusion and the generation process of atom positions. Extensive experiments verify that our DiffCSP significantly outperforms existing CSP methods, with a much lower computation cost in contrast to DFT-based methods. Moreover, the superiority of DiffCSP is also observed when it is extended for ab initio crystal generation.

Zi Ye, Yibin Wen, Xiaoya Fan et al.

Agricultural decision-making increasingly requires multimodal systems that can transform visual observations into reliable, executable actions. However, existing agricultural multimodal benchmarks mainly evaluate final-answer correctness and provide limited support for assessing whether models can use external tools to complete precision-sensitive workflows. In this paper, we introduce AgroTools, a benchmark for evaluating tool-augmented multimodal agents in agriculture. AgroTools contains 539 question-answer instances paired with 1,097 heterogeneous agricultural images, spanning five task families and an executable environment of 14 agricultural tools. Each query is annotated with structured tool-use traces, enabling a dual-view evaluation of both process-level execution quality and outcome-level task success. We benchmark 9 open-source and 4 closed-source multimodal large language models on AgroTools. Results show that current models remain far from reliable in agricultural tool-use settings, with clear bottlenecks in tool planning, argument generation, execution recovery, and final-answer synthesis. We hope AgroTools will support future research on multimodal agents for high-precision agricultural applications. The benchmark and evaluation are available at https://huggingface.co/datasets/AgroTools/AgroTools.

Xinyu Zhang, Zurong Mai, Qingmei Li et al.

While multimodal large language models (MLLMs) have made significant strides in natural image understanding, their ability to perceive and reason over hyperspectral image (HSI) remains underexplored, which is a vital modality in remote sensing. The high dimensionality and intricate spectral-spatial properties of HSI pose unique challenges for models primarily trained on RGB data.To address this gap, we introduce Hyperspectral Multimodal Benchmark (HM-Bench), the first benchmark designed specifically to evaluate MLLMs in HSI understanding. We curate a large-scale dataset of 19,337 question-answer pairs across 13 task categories, ranging from basic perception to spectral reasoning. Given that existing MLLMs are not equipped to process raw hyperspectral cubes natively, we propose a dual-modality evaluation framework that transforms HSI data into two complementary representations: PCA-based composite images and structured textual reports. This approach facilitates a systematic comparison of different representation for model performance. Extensive evaluations on 18 representative MLLMs reveal significant difficulties in handling complex spatial-spectral reasoning tasks. Furthermore, our results demonstrate that visual inputs generally outperform textual inputs, highlighting the importance of grounding in spectral-spatial evidence for effective HSI understanding. Dataset and appendix can be accessed at https://github.com/HuoRiLi-Yu/HM-Bench.

Jiangsu Du, Dongsheng Li, Yingpeng Wen et al.

Novel artificial intelligence (AI) technology has expedited various scientific research, e.g., cosmology, physics and bioinformatics, inevitably becoming a significant category of workload on high performance computing (HPC) systems. Existing AI benchmarks tend to customize well-recognized AI applications, so as to evaluate the AI performance of HPC systems under predefined problem size, in terms of datasets and AI models. Due to lack of scalability on the problem size, static AI benchmarks might be under competent to help understand the performance trend of evolving AI applications on HPC systems, in particular, the scientific AI applications on large-scale systems. In this paper, we propose a scalable evaluation methodology (SAIH) for analyzing the AI performance trend of HPC systems with scaling the problem sizes of customized AI applications. To enable scalability, SAIH builds a set of novel mechanisms for augmenting problem sizes. As the data and model constantly scale, we can investigate the trend and range of AI performance on HPC systems, and further diagnose system bottlenecks. To verify our methodology, we augment a cosmological AI application to evaluate a real HPC system equipped with GPUs as a case study of SAIH.

Peifeng Zhang, Zice Qiu, Donghua Yu et al.

In continual visual question answering (VQA), existing Continual Learning (CL) methods are mostly built for symmetric, unimodal architectures. However, modern Vision-Language Models (VLMs) violate this assumption, as their trainable components are inherently asymmetric. This structural mismatch renders VLMs highly prone to catastrophic forgetting when learning from continuous data streams. Specifically, the asymmetry causes standard global regularization to favor the massive language decoder during optimization, leaving the smaller but critical visual projection layers highly vulnerable to interference. Consequently, this localized degradation leads to a severe loss of compositional reasoning capabilities. To address this, we propose Asymmetric Information Masking (AIM), which balances stability and plasticity by applying targeted masks based on modality-specific sensitivity. Experiments on VQA v2 and GQA under continual VQA settings show that AIM achieves state-of-the-art performance in both Average Performance (AP) and Average Forgetting (AF), while better preserving generalization to novel skill-concept compositions.

Mengxuan Chen, Yunpu Xu, Qiuyan Sun et al.

Seasonal forecasting of summer rainfall in East Asia remains a grand challenge, as predictability at 3 to 6 month lead times is constrained by the spring predictability barrier, weak large-scale signals, and localized nonlinear convective extremes. We address this challenge with CAPES, which integrates a kilometer-resolution coupled regional model with atmosphere, land, and ocean components and a data-driven AI seasonal forecasting system. At 15 km resolution, the fused workflow combines 174 numerical members from varying start times, physics schemes, and parameter perturbations with 1,600 AI members generated from initial and physical perturbations. Using the full LineShine system, CAPES completes ten annual 1,774-member hindcasts for 2016 to 2025 within 14.6 hours, improving the mean prediction score from ECMWF's 71.8 to 75.9 and delivering a major gain in operational forecasting capability. The 1-km configuration further enables fine-scale typhoon simulation and establishes the feasibility of kilometer-scale fused ensemble forecasting on a one-week timescale.

Peijia Lin, Pin Chen, Rui Jiao et al.

In addressing the challenge of Crystal Structure Prediction (CSP), symmetry-aware deep learning models, particularly diffusion models, have been extensively studied, which treat CSP as a conditional generation task. However, ensuring permutation, rotation, and periodic translation equivariance during diffusion process remains incompletely addressed. In this work, we propose EquiCSP, a novel equivariant diffusion-based generative model. We not only address the overlooked issue of lattice permutation equivariance in existing models, but also develop a unique noising algorithm that rigorously maintains periodic translation equivariance throughout both training and inference processes. Our experiments indicate that EquiCSP significantly surpasses existing models in terms of generating accurate structures and demonstrates faster convergence during the training process.

Zhiwei Zhang, Xingyuan Zeng, Xinkai Kong et al.

Agricultural parcel extraction plays an important role in remote sensing-based agricultural monitoring, supporting parcel surveying, precision management, and ecological assessment. However, existing public benchmarks mainly focus on regular and relatively flat farmland scenes. In contrast, terraced parcels in mountainous regions exhibit stepped terrain, pronounced elevation variation, irregular boundaries, and strong cross-regional heterogeneity, making parcel extraction a more challenging problem that jointly requires visual recognition, semantic discrimination, and terrain-aware geometric understanding. Although recent studies have advanced visual parcel benchmarks and image-text farmland understanding, a unified benchmark for complex terraced parcel extraction under aligned image-text-DEM settings remains absent. To fill this gap, we present GTPBD-MM, the first multimodal benchmark for global terraced parcel extraction. Built upon GTPBD, GTPBD-MM integrates high-resolution optical imagery, structured text descriptions, and DEM data, and supports systematic evaluation under Image-only, Image+Text, and Image+Text+DEM settings. We further propose Elevation and Text guided Terraced parcel network (ETTerra), a multimodal baseline for terraced parcel delineation. Extensive experiments demonstrate that textual semantics and terrain geometry provide complementary cues beyond visual appearance alone, yielding more accurate, coherent, and structurally consistent delineation results in complex terraced scenes.

Jiahai Huang, Anjie Qiao, Zhen Wang et al.

Stochastic process-based molecular graph generators have become the state of the art for template-free single-step retrosynthesis. However, these models are typically trained only on product-reactant pairs, thereby acquiring chemistry-relevant representations in an indirect and implicit manner. Meanwhile, recent advances in computer vision demonstrate that offering representation guidance to a generator can effectively distill semantics from pretrained encoders into DiTs, substantially improving both convergence and generation quality. Whether similar gains extend to the retrosynthesis task, and what graph-specific design choices can make them work, remains an open question. To address these questions, we conduct a systematic empirical study over a unified design space spanning teacher molecular representations, endpoint and granularity choices, injection depths in the denoiser, correspondence strategies and guidance scheme. Guided by these considerations, we develop Graph-oriented Representation Guidance (GRG), which achieves 58.6 / 77.2 / 83.4 / 87.1 top-1 / 3 / 5 / 10 accuracy on USPTO-50k, while increasing diversity to 15.5, both substantially outperforming the adopted base generator. Notably, GRG consistently improves all top-k metrics in out-of-distribution settings, suggesting that representation guidance facilitates the acquisition of intrinsic chemical semantics. Meanwhile, the introduced representation guidance reduces the number of epochs by 35% and the wall-clock time by 30% to reach comparable performance. In addition, we introduce a simple yet effective representation-similarity-based reranking mechanism, which further improves the top of the ranked list without training an additional verifier.

Fengyao Bai, Hongbin Zhang, Zhitao Chen et al.

High-throughput inference serving is essential for applications built on large language models (LLMs). Existing serving frameworks reduce request-level and batch-level bubbles through batching and scheduling, but often overlook bubbles within each decode iteration. Tokens generated in the same iteration may incur different costs because they depend on KV caches of different lengths; tokens with long KV caches can become bottlenecks and delay the next iteration. We propose AlignedServe, an LLM serving framework built around prefix-aware batching. It groups requests with similar KV-cache lengths into the same batch to reduce iteration-level bubbles. To support this policy efficiently, AlignedServe uses large CPU memory to maintain sufficient in-flight requests for batching and applies a batch-level scheduling policy to reduce batch-level bubbles. It also introduces a GPU-Prefetch-For-GPU architecture, where one GPU prefetches KV cache for another to reduce CPU-to-GPU transfer latency. Experiments on synthetic and application workloads show that AlignedServe improves decoding throughput by up to 1.98 times and reduces latency by up to 7.4 times over state-of-the-art systems.

Jing Wu, Yang Liu, Lin Zhang et al.

Accurate weather forecasting is more than grid-wise regression: it must preserve coherent synoptic structures and physical consistency of meteorological fields, especially under autoregressive rollouts where small one-step errors can amplify into structural bias. Existing physics-priors approaches typically impose global, once-for-all constraints via architectures, regularization, or NWP coupling, offering limited state-adaptive and sample-specific controllability at deployment. To bridge this gap, we propose Agent-Guided Cross-modal Decoding (AGCD), a plug-and-play decoding-time prior-injection paradigm that derives state-conditioned physics-priors from the current multivariate atmosphere and injects them into forecasters in a controllable and reusable way. Specifically, We design a multi-agent meteorological narration pipeline to generate state-conditioned physics-priors, utilizing MLLMs to extract various meteorological elements effectively. To effectively apply the priors, AGCD further introduce cross-modal region interaction decoding that performs region-aware multi-scale tokenization and efficient physics-priors injection to refine visual features without changing the backbone interface. Experiments on WeatherBench demonstrate consistent gains for 6-hour forecasting across two resolutions (5.625 degree and 1.40625 degree) and diverse backbones (generic and weather-specialized), including strictly causal 48-hour autoregressive rollouts that reduce early-stage error accumulation and improve long-horizon stability.

Jiarui Zhang, Junqi Hu, Zurong Mai et al.

Agricultural multimodal reasoning requires robust spatial understanding across varying scales, from ground-level close-ups to top-down UAV and satellite imagery. Existing Multi-modal Large Language Models (MLLMs) suffer from a significant "terrestrial-centric" bias, causing scale confusion and logic drift during complex agricultural planning. To address this, we introduce the first large-scale AgroOmni (288K), a multi-view training corpus designed to capture diverse spatial topologies and scales in modern precision agriculture. Built on this dataset, we propose AgroNVILA, an MLLM that utilizes a novel Perception-Reasoning Decoupling (PRD) architecture. On the perception side, we incorporate a View-Conditioned Meta-Net (VCMN), which injects macroscopic spatial context into visual tokens, resolving scale ambiguities with minimal computational overhead. On the reasoning side, Agriculture-aware Relative Policy Optimization (ARPO) leverages reinforcement learning to align the model's decision-making with expert agricultural logic, preventing statistical shortcuts. Extensive experiments demonstrate that AgroNVILA outperforms state-of-the-art MLLMs, achieving significant improvements (+15.18%) in multi-altitude agricultural reasoning, reflecting its robust capability for holistic agricultural spatial planning.

Xinzi Cao, Xiawu Zheng, Guanhong Wang et al.

Generalized Category Discovery (GCD) aims to identify a mix of known and novel categories within unlabeled data sets, providing a more realistic setting for image recognition. Essentially, GCD needs to remember existing patterns thoroughly to recognize novel categories. Recent state-of-the-art method SimGCD transfers the knowledge from known-class data to the learning of novel classes through debiased learning. However, some patterns are catastrophically forgot during adaptation and thus lead to poor performance in novel categories classification. To address this issue, we propose a novel learning approach, LegoGCD, which is seamlessly integrated into previous methods to enhance the discrimination of novel classes while maintaining performance on previously encountered known classes. Specifically, we design two types of techniques termed as Local Entropy Regularization (LER) and Dual-views Kullback Leibler divergence constraint (DKL). The LER optimizes the distribution of potential known class samples in unlabeled data, thus ensuring the preservation of knowledge related to known categories while learning novel classes. Meanwhile, DKL introduces Kullback Leibler divergence to encourage the model to produce a similar prediction distribution of two view samples from the same image. In this way, it successfully avoids mismatched prediction and generates more reliable potential known class samples simultaneously. Extensive experiments validate that the proposed LegoGCD effectively addresses the known category forgetting issue across all datasets, eg, delivering a 7.74% and 2.51% accuracy boost on known and novel classes in CUB, respectively. Our code is available at: https://github.com/Cliffia123/LegoGCD.

Yuanchang Zhou, Hongyu Wang, Yiming Du et al.

Universal Machine Learning Interatomic Potentials (uMLIPs), pre-trained on massively diverse datasets encompassing inorganic materials and organic molecules across the entire periodic table, serve as foundational models for quantum-accurate physical simulations. However, uMLIP training requires second-order derivatives, which lack corresponding parallel training frameworks; moreover, scaling to the billion-parameter regime causes explosive growth in computation and communication overhead, making its training a tremendous challenge. We introduce MatRIS-MoE, a billion-parameter Mixture-of-Experts model built upon invariant architecture, and {Janus}, a pioneering high-dimensional distributed training framework for uMLIPs with hardware-aware optimizations. Deployed across two Exascale supercomputers, our code attains a peak performance of 1.2/1.0 EFLOPS (24\%/{35.5\%} of theoretical peak) in single precision at over 90\% parallel efficiency, compressing the training of billion-parameter uMLIPs from weeks to hours. This work establishes a new high-water mark for AI-for-Science (AI4S) foundation models at Exascale and provides essential infrastructure for rapid scientific discovery.

Xinzi Cao, Jianyang Zhai, Pengfei Li et al.

To meet the ever-increasing demand for computational efficiency, Neural Processing Units (NPUs) have become critical in modern AI infrastructure. However, unlocking their full potential requires developing high-performance compute kernels using vendor-specific Domain-Specific Languages (DSLs), a task that demands deep hardware expertise and is labor-intensive. While Large Language Models (LLMs) have shown promise in general code generation, they struggle with the strict constraints and scarcity of training data in the NPU domain. Our preliminary study reveals that state-of-the-art general-purpose LLMs fail to generate functional complex kernels for Ascend NPUs, yielding a near-zero success rate. To address these challenges, we propose AscendKernelGen, a generation-evaluation integrated framework for NPU kernel development. We introduce Ascend-CoT, a high-quality dataset incorporating chain-of-thought reasoning derived from real-world kernel implementations, and KernelGen-LM, a domain-adaptive model trained via supervised fine-tuning and reinforcement learning with execution feedback. Furthermore, we design NPUKernelBench, a comprehensive benchmark for assessing compilation, correctness, and performance across varying complexity levels. Experimental results demonstrate that our approach significantly bridges the gap between general LLMs and hardware-specific coding. Specifically, the compilation success rate on complex Level-2 kernels improves from 0% to 95.5% (Pass@10), while functional correctness achieves 64.3% compared to the baseline's complete failure. These results highlight the critical role of domain-specific reasoning and rigorous evaluation in automating accelerator-aware code generation.

Mingkun Yu, Heming Zhong, Dan Huang et al.

Kolmogorov-Arnold Networks (KANs) promise higher expressive capability and stronger interpretability than Multi-Layer Perceptron, particularly in the domain of AI for Science. However, practical adoption has been hindered by low GPU utilization of existing parallel implementations. To address this challenge, we present a GPU-accelerated operator library, named PolyKAN which is the first general open-source implementation of KAN and its variants. PolyKAN fuses the forward and backward passes of polynomial KAN layers into a concise set of optimized CUDA kernels. Four orthogonal techniques underpin the design: (i) \emph{lookup-table} with linear interpolation that replaces runtime expensive math-library functions; (ii) \emph{2D tiling} to expose thread-level parallelism with preserving memory locality; (iii) a \emph{two-stage reduction} scheme converting scattered atomic updates into a single controllable merge step; and (iv) \emph{coefficient-layout reordering} yielding unit-stride reads under the tiled schedule. Using a KAN variant, Chebyshev KAN, as a case-study, PolyKAN delivers $1.2$--$10\times$ faster inference and $1.4$--$12\times$ faster training than a Triton + cuBLAS baseline, with identical accuracy on speech, audio-enhancement, and tabular-regression workloads on both highend GPU and consumer-grade GPU.

Yuyi Li, Daoyuan Chen, Zhen Wang et al.

Large Vision-Language Models (LVLMs) show promise for scientific applications, yet open-source models still struggle with Scientific Visual Question Answering (SVQA), namely answering questions about figures from scientific papers. A key bottleneck is the lack of public, large-scale, high-quality SVQA datasets. Although recent work uses LVLMs to synthesize data at scale, we identify systematic errors in their resulting QA pairs, stemming from LVLMs' inherent limitations and information asymmetry between figures and text. To address these challenges, we propose a Cross-Modal verification framework that generates questions and answers purely from figure-citing paragraphs, then verifies them against the figures themselves, leveraging the inherent text-figure alignment in scientific papers to filter out erroneous QA pairs. We instantiate this framework to curate VeriSciQA, a dataset of 20,272 QA pairs spanning 20 scientific domains and 12 figure types. Difficulty assessment reveals a notable accuracy gap between the best open-source model (65%) and the best proprietary model (80.5%), demonstrating room for improvement. Moreover, models fine-tuned on VeriSciQA achieve consistent improvements on SVQA benchmarks, with performance gains that scale with data size, surpassing models trained on existing datasets. Human evaluation further validates the improved quality of VeriSciQA. These results demonstrate that continued data expansion via our scalable framework can further advance SVQA capability in the open-source community. Our dataset is publicly available at https://huggingface.co/datasets/datajuicer/VeriSciQA.

Yupan Huang, Bei Liu, Jianlong Fu et al.

A creative image-and-text generative AI system mimics humans' extraordinary abilities to provide users with diverse and comprehensive caption suggestions, as well as rich image creations. In this work, we demonstrate such an AI creation system to produce both diverse captions and rich images. When users imagine an image and associate it with multiple captions, our system paints a rich image to reflect all captions faithfully. Likewise, when users upload an image, our system depicts it with multiple diverse captions. We propose a unified multi-modal framework to achieve this goal. Specifically, our framework jointly models image-and-text representations with a Transformer network, which supports rich image creation by accepting multiple captions as input. We consider the relations among input captions to encourage diversity in training and adopt a non-autoregressive decoding strategy to enable real-time inference. Based on these, our system supports both diverse captions and rich images generations. Our code is available online.

Yupan Huang, Hongwei Xue, Bei Liu et al.

We study the joint learning of image-to-text and text-to-image generations, which are naturally bi-directional tasks. Typical existing works design two separate task-specific models for each task, which impose expensive design efforts. In this work, we propose a unified image-and-text generative framework based on a single multimodal model to jointly study the bi-directional tasks. We adopt Transformer as our unified architecture for its strong performance and task-agnostic design. Specifically, we formulate both tasks as sequence generation tasks, where we represent images and text as unified sequences of tokens, and the Transformer learns multimodal interactions to generate sequences. We further propose two-level granularity feature representations and sequence-level training to improve the Transformer-based unified framework. Experiments show that our approach significantly improves previous Transformer-based model X-LXMERT's FID from 37.0 to 29.9 (lower is better) for text-to-image generation, and improves CIDEr-D score from 100.9% to 122.6% for fine-tuned image-to-text generation on the MS-COCO dataset. Our code is available online.

Yupan Huang, Qi Dai, Yutong Lu

Video temporal action detection aims to temporally localize and recognize the action in untrimmed videos. Existing one-stage approaches mostly focus on unifying two subtasks, i.e., localization of action proposals and classification of each proposal through a fully shared backbone. However, such design of encapsulating all components of two subtasks in one single network might restrict the training by ignoring the specialized characteristic of each subtask. In this paper, we propose a novel Decoupled Single Shot temporal Action Detection (Decouple-SSAD) method to mitigate such problem by decoupling the localization and classification in a one-stage scheme. Particularly, two separate branches are designed in parallel to enable each component to own representations privately for accurate localization or classification. Each branch produces a set of action anchor layers by applying deconvolution to the feature maps of the main stream. Each branch produces a set of feature maps by applying deconvolution to the feature maps of the main stream. High-level semantic information from deeper layers is thus incorporated to enhance the feature representations. We conduct extensive experiments on THUMOS14 dataset and demonstrate superior performance over state-of-the-art methods. Our code is available online.

Jinxiao Zhang, Runmin Dong, Xiyong Wu et al.

Earth observation is becoming one of the largest data-producing activities in science, yet current pipelines still treat compression as a storage and transmission tool rather than a new way to use data. We present a generative compression framework that learns from historical Earth observation archives and enables on-demand 100x to 10,000x data reduction across downstream tasks. Unlike general visual data, Earth observation repeatedly measures the same evolving planet, making historical-prior learning feasible for extreme compression. To realize this paradigm, we train large generative compression models at exascale on the LineShine Armv9 CPU supercomputer, with co-optimization across model design, kernels, memory hierarchy, runtime, and parallelism. Our implementation sustains 1.54 EFLOP/s and peaks at 2.16 EFLOP/s in end-to-end training. This work shows that historical-prior generative compression can turn Earth observation data into an active, task-adaptive foundation for acquisition, delivery, storage, and scientific use.

Fudan Zheng, Jindong Cao, Weijiang Yu et al.

Most advances in medical image recognition supporting clinical auxiliary diagnosis meet challenges due to the low-resource situation in the medical field, where annotations are highly expensive and professional. This low-resource problem can be alleviated by leveraging the transferable representations of large-scale pre-trained vision-language models via relevant medical text prompts. However, existing pre-trained vision-language models require domain experts to carefully design the medical prompts, which greatly increases the burden on clinicians. To address this problem, we propose a weakly supervised prompt learning method MedPrompt to automatically generate medical prompts, which includes an unsupervised pre-trained vision-language model and a weakly supervised prompt learning model. The unsupervised pre-trained vision-language model utilizes the natural correlation between medical images and corresponding medical texts for pre-training, without any manual annotations. The weakly supervised prompt learning model only utilizes the classes of images in the dataset to guide the learning of the specific class vector in the prompt, while the learning of other context vectors in the prompt requires no manual annotations for guidance. To the best of our knowledge, this is the first model to automatically generate medical prompts. With these prompts, the pre-trained vision-language model can be freed from the strong expert dependency of manual annotation and manual prompt design. Experimental results show that the model using our automatically generated prompts outperforms its full-shot learning hand-crafted prompts counterparts with only a minimal number of labeled samples for few-shot learning, and reaches superior or comparable accuracy on zero-shot image classification. The proposed prompt generator is lightweight and therefore can be embedded into any network architecture.

Yizhuo Rao, Xingjian Cui, Shangzhi Pang et al.

Particle-in-Cell (PIC) simulations are fundamental to plasma physics but often suffer from limited scalability due to particle-grid interaction bottlenecks and particle redistribution costs. Specifically, the particle-grid interaction computations have not taken full advantage of the emerging Matrix Processing Units (MPUs), the particle motion introduces irregular memory accesses, and the bulk-synchronous redistribution further destroys long-term data locality thereby limiting parallel efficiency. To address these inefficiencies, we present POLAR-PIC, a co-designed framework for large-scale PIC simulations that (i) reformulates Field Interpolation into an MPU-friendly outer-product form, (ii) maintains a physically ordered particle layout to preserve memory contiguity, and (iii) overlaps particle communication with Deposition to hide redistribution overhead. The evaluation on the pilot system of an Exascale supercomputer demonstrates that POLAR-PIC accelerates the entire particle-processing phase by up to 10.9x in uniform plasma and 4.4x in real-world laser-ion acceleration scenarios compared to the native WarpX reference pipeline on LX2. Ablation studies reveal that the speedups achieved by Interpolation and Deposition are 8.0x and 13.2x, respectively, and the asynchronous communication design sustains a 99.1% overlap ratio. In cross-platform comparisons, POLAR-PIC achieves 13.2% of theoretical peak efficiency on the CPU-based LS system, while WarpX reaches 9.6% on NVIDIA A800 GPUs. Notably, the scalability evaluation demonstrates that POLAR-PIC maintains 67.5% weak scaling efficiency on over 2 million cores under high-migration dynamic workloads, highlighting the importance of holistic co-design for future matrix-centric HPC systems.

Hao Liu, Ye Huang, Chenghuan Huang et al.

Video Diffusion Transformer (DiT) models are a dominant approach for high-quality video generation but suffer from high inference cost due to iterative denoising. Existing caching approaches primarily exploit similarity within the diffusion process of a single request to skip redundant denoising steps. In this paper, we introduce Chorus, a caching approach that leverages similarity across requests to accelerate video diffusion model serving. Chorus achieves up to 45\% speedup on industrial 4-step distilled models, where prior intra-request caching approaches are ineffective. Particularly, Chorus employs a three-stage caching strategy along the denoising process. Stage 1 performs full reuse of latent features from similar requests. Stage 2 exploits inter-request caching in specific latent regions during intermediate denoising steps. This stage is combined with Token-Guided Attention Amplification to improve semantic alignment between the generated video and the conditional prompts, thereby extending the applicability of full reuse to later denoising steps.

Gen Zhou, Sugitha Janarthanan, Yutong Lu et al.

Due to the rise in antimicrobial resistance, identifying novel compounds with antibiotic potential is crucial for combatting this global health issue. However, traditional drug development methods are costly and inefficient. Recognizing the pressing need for more effective solutions, researchers have turned to machine learning techniques to streamline the prediction and development of novel antibiotic compounds. While foundation models have shown promise in antibiotic discovery, current mainstream efforts still fall short of fully leveraging the potential of multimodal molecular data. Recent studies suggest that contrastive learning frameworks utilizing multimodal data exhibit excellent performance in representation learning across various domains. Building upon this, we introduce CL-MFAP, an unsupervised contrastive learning (CL)-based multimodal foundation (MF) model specifically tailored for discovering small molecules with potential antibiotic properties (AP) using three types of molecular data. This model employs 1.6 million bioactive molecules with drug-like properties from the ChEMBL dataset to jointly pretrain three encoders: (1) a transformer-based encoder with rotary position embedding for processing SMILES strings; (2) another transformer-based encoder, incorporating a novel bi-level routing attention mechanism to handle molecular graph representations; and (3) a Morgan fingerprint encoder using a multilayer perceptron, to achieve the contrastive learning purpose. The CL-MFAP outperforms baseline models in antibiotic property prediction by effectively utilizing different molecular modalities and demonstrates superior domain-specific performance when fine-tuned for antibiotic-related property prediction tasks.

Yan Sun, Yutong Lu, Yan Yi Li et al.

Predicting molecular properties is essential for drug discovery, and computational methods can greatly enhance this process. Molecular graphs have become a focus for representation learning, with Graph Neural Networks (GNNs) widely used. However, GNNs often struggle with capturing long-range dependencies. To address this, we propose MolGraph-xLSTM, a novel graph-based xLSTM model that enhances feature extraction and effectively models molecule long-range interactions. Our approach processes molecular graphs at two scales: atom-level and motif-level. For atom-level graphs, a GNN-based xLSTM framework with jumping knowledge extracts local features and aggregates multilayer information to capture both local and global patterns effectively. Motif-level graphs provide complementary structural information for a broader molecular view. Embeddings from both scales are refined via a multi-head mixture of experts (MHMoE), further enhancing expressiveness and performance. We validate MolGraph-xLSTM on 10 molecular property prediction datasets, covering both classification and regression tasks. Our model demonstrates consistent performance across all datasets, with improvements of up to 7.03% on the BBBP dataset for classification and 7.54% on the ESOL dataset for regression compared to baselines. On average, MolGraph-xLSTM achieves an AUROC improvement of 3.18\% for classification tasks and an RMSE reduction of 3.83\% across regression datasets compared to the baseline methods. These results confirm the effectiveness of our model, offering a promising solution for molecular representation learning for drug discovery.

Fudan Zheng, Mengfei Li, Ying Wang et al.

Automatic radiology report generation is booming due to its huge application potential for the healthcare industry. However, existing computer vision and natural language processing approaches to tackle this problem are limited in two aspects. First, when extracting image features, most of them neglect multi-view reasoning in vision and model single-view structure of medical images, such as space-view or channel-view. However, clinicians rely on multi-view imaging information for comprehensive judgment in daily clinical diagnosis. Second, when generating reports, they overlook context reasoning with multi-modal information and focus on pure textual optimization utilizing retrieval-based methods. We aim to address these two issues by proposing a model that better simulates clinicians' perspectives and generates more accurate reports. Given the above limitation in feature extraction, we propose a Globally-intensive Attention (GIA) module in the medical image encoder to simulate and integrate multi-view vision perception. GIA aims to learn three types of vision perception: depth view, space view, and pixel view. On the other hand, to address the above problem in report generation, we explore how to involve multi-modal signals to generate precisely matched reports, i.e., how to integrate previously predicted words with region-aware visual content in next word prediction. Specifically, we design a Visual Knowledge-guided Decoder (VKGD), which can adaptively consider how much the model needs to rely on visual information and previously predicted text to assist next word prediction. Hence, our final Intensive Vision-guided Network (IVGN) framework includes a GIA-guided Visual Encoder and the VKGD. Experiments on two commonly-used datasets IU X-Ray and MIMIC-CXR demonstrate the superior ability of our method compared with other state-of-the-art approaches.

Yutong Lu, Dan Huang, Pin Chen

Artificial intelligence (AI) technologies have fundamentally transformed numerical-based high-performance computing (HPC) applications with data-driven approaches and endeavored to address existing challenges, e.g. high computational intensity, in various scientific domains. In this study, we explore the scenarios of coupling HPC and AI (HPC-AI) in the context of emerging scientific applications, presenting a novel methodology that incorporates three patterns of coupling: surrogate, directive, and coordinate. Each pattern exemplifies a distinct coupling strategy, AI-driven prerequisite, and typical HPC-AI ensembles. Through case studies in materials science, we demonstrate the application and effectiveness of these patterns. The study highlights technical challenges, performance improvements, and implementation details, providing insight into promising perspectives of HPC-AI coupling. The proposed coupling patterns are applicable not only to materials science but also to other scientific domains, offering valuable guidance for future HPC-AI ensembles in scientific discovery.

Bin Meng, Yutong Lu, Ying Jiang

This article explores operator learning models that can deduce solutions to partial differential equations (PDEs) on arbitrary domains without requiring retraining. We introduce two innovative models rooted in boundary integral equations (BIEs): the Boundary Integral Type Deep Operator Network (BI-DeepONet) and the Boundary Integral Trigonometric Deep Operator Neural Network (BI-TDONet), which are crafted to address PDEs across diverse domains. Once fully trained, these BIE-based models adeptly predict the solutions of PDEs in any domain without the need for additional training. BI-TDONet notably enhances its performance by employing the singular value decomposition (SVD) of bounded linear operators, allowing for the efficient distribution of input functions across its modules. Furthermore, to tackle the issue of function sampling values that do not effectively capture oscillatory and impulse signal characteristics, trigonometric coefficients are utilized as both inputs and outputs in BI-TDONet. Our numerical experiments robustly support and confirm the efficacy of this theoretical framework.