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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.