Equivariant Diffusion for Crystal Structure Prediction

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.

PolyKAN: Efficient Fused GPU Operators for Polynomial Kolmogorov-Arnold Network Variants

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.

MolGraph-xLSTM: A graph-based dual-level xLSTM framework with multi-head mixture-of-experts for enhanced molecular representation and interpretability

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.

Solving the Catastrophic Forgetting Problem in Generalized Category Discovery

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.

Solving Partial Differential Equations in Different Domains by Operator Learning method Based on Boundary Integral Equations

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.

Galaxy: A Resource-Efficient Collaborative Edge AI System for In-situ Transformer Inference

Transformer-based models have unlocked a plethora of powerful intelligent applications at the edge, such as voice assistant in smart home. Traditional deployment approaches offload the inference workloads to the remote cloud server, which would induce substantial pressure on the backbone network as well as raise users' privacy concerns. To address that, in-situ inference has been recently recognized for edge intelligence, but it still confronts significant challenges stemming from the conflict between intensive workloads and limited on-device computing resources. In this paper, we leverage our observation that many edge environments usually comprise a rich set of accompanying trusted edge devices with idle resources and propose Galaxy, a collaborative edge AI system that breaks the resource walls across heterogeneous edge devices for efficient Transformer inference acceleration. Galaxy introduces a novel hybrid model parallelism to orchestrate collaborative inference, along with a heterogeneity-aware parallelism planning for fully exploiting the resource potential. Furthermore, Galaxy devises a tile-based fine-grained overlapping of communication and computation to mitigate the impact of tensor synchronizations on inference latency under bandwidth-constrained edge environments. Extensive evaluation based on prototype implementation demonstrates that Galaxy remarkably outperforms state-of-the-art approaches under various edge environment setups, achieving up to 2.5x end-to-end latency reduction.

Exploring Low-Resource Medical Image Classification with Weakly Supervised Prompt Learning

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.

Intensive Vision-guided Network for Radiology Report Generation

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.

Sparkles: Unlocking Chats Across Multiple Images for Multimodal Instruction-Following Models

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 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 present SparklesChat, a multimodal instruction-following model for open-ended dialogues across multiple images. To support the training, 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. Our experiments validate the effectiveness of SparklesChat in understanding and reasoning across multiple images and dialogue turns. Specifically, SparklesChat outperformed MiniGPT-4 on established vision-and-language benchmarks, including the BISON binary image selection task and the NLVR2 visual reasoning task. Moreover, SparklesChat scored 8.56 out of 10 on SparklesEval, substantially exceeding MiniGPT-4's score of 3.91 and nearing GPT-4's score of 9.26. Qualitative evaluations further demonstrate SparklesChat's generality in handling real-world applications. All resources will be available at https://github.com/HYPJUDY/Sparkles.

PSLT: A Light-weight Vision Transformer with Ladder Self-Attention and Progressive Shift

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.