In the field of antibody engineering, an essential task is to design a novel antibody whose paratopes bind to a specific antigen with correct epitopes. Understanding antibody structure and its paratope can facilitate a mechanistic understanding of its function. Therefore, antibody structure prediction from its sequence alone has always been a highly valuable problem for de novo antibody design. AlphaFold2, a breakthrough in the field of structural biology, provides a solution to predict protein structure based on protein sequences and computationally expensive coevolutionary multiple sequence alignments (MSAs). However, the computational efficiency and undesirable prediction accuracy of antibodies, especially on the complementarity-determining regions (CDRs) of antibodies limit their applications in the industrially high-throughput drug design. To learn an informative representation of antibodies, we employed a deep antibody language model (ALM) on curated sequences from the observed antibody space database via a transformer model. We also developed a novel model named xTrimoABFold to predict antibody structure from antibody sequence based on the pretrained ALM as well as efficient evoformers and structural modules. The model was trained end-to-end on the antibody structures in PDB by minimizing the ensemble loss of domain-specific focal loss on CDR and the frame-aligned point loss. xTrimoABFold outperforms AlphaFold2 and other protein language model based SOTAs, e.g., OmegaFold, HelixFold-Single, and IgFold with a large significant margin (30+\% improvement on RMSD) while performing 151 times faster than AlphaFold2. To the best of our knowledge, xTrimoABFold achieved state-of-the-art antibody structure prediction. Its improvement in both accuracy and efficiency makes it a valuable tool for de novo antibody design and could make further improvements in immuno-theory.

使用图像文本对的对比语言图像预测（剪辑）在零拍摄和传输学习设置中的图像分类中取得了令人印象深刻的结果。但是，我们表明，直接应用此类模型以识别对象检测的图像区域导致由于域移位导致的性能差：剪辑训练以与文本描述的整体匹配，而不捕获图像之间的细粒度对齐地区和文本跨度。为了缓解此问题，我们提出了一种称为RegionClip的新方法，可显着扩展剪辑以学习区域级视觉表示，从而在图像区域和文本概念之间实现细粒度对齐。我们的方法利用剪辑模型将图像区域与模板标题匹配，然后预先列出我们的模型以对准要素空间中的这些区域文本对。将预磨料模型转移到开放词汇对象检测任务时，我们的方法显着优于3.8 AP50和2.2 AP的最新技术，分别用于COCO和LVIS数据集的新型类别。更多，学习区域表示支持对象检测的零拍摄推断，显示了对COCO和LVIS数据集的有希望的结果。我们的代码可在https://github.com/microsoft/regionclip上获得。

本文介绍了用于学习对象级别，语言感知和富含语义的视觉表示的接地语言图像预培训（GLIP）模型。 Glip统一对象检测和短语进行预培训。统一带来了两个好处：1）它允许GLIP从检测和接地数据中学习，以改善两个任务和引导良好的接地模型; 2）GLIP可以通过以自培训方式产生接地盒来利用大规模的图像文本对，使学习的表示是语义丰富的。在我们的实验中，我们在27M的接地数据上预先列车触胶，包括3M人的注释和24M Web爬网的图像文本对。学习的表示表明了强烈的零射击和对各种对象识别任务的可转换性。 1）直接在Coco和LVIS上评估（在训练期间没有在Coco中看到任何图像）时，Plip分别达到49.8 AP和26.9 AP，超过许多监督基线。 2）在COCO上微调后，GLIP在Val和61.5 AP上实现60.8 AP在测试开发上，超过先前的SOTA。 3）当转移到下游对象检测任务时，具有完全监控动态头的1次触发器竞争对手。代码将在https://github.com/microsoft/glip发布。

In this paper, we propose a robust 3D detector, named Cross Modal Transformer (CMT), for end-to-end 3D multi-modal detection. Without explicit view transformation, CMT takes the image and point clouds tokens as inputs and directly outputs accurate 3D bounding boxes. The spatial alignment of multi-modal tokens is performed implicitly, by encoding the 3D points into multi-modal features. The core design of CMT is quite simple while its performance is impressive. CMT obtains 73.0% NDS on nuScenes benchmark. Moreover, CMT has a strong robustness even if the LiDAR is missing. Code will be released at https://github.com/junjie18/CMT.

Given the increasingly intricate forms of partial differential equations (PDEs) in physics and related fields, computationally solving PDEs without analytic solutions inevitably suffers from the trade-off between accuracy and efficiency. Recent advances in neural operators, a kind of mesh-independent neural-network-based PDE solvers, have suggested the dawn of overcoming this challenge. In this emerging direction, Koopman neural operator (KNO) is a representative demonstration and outperforms other state-of-the-art alternatives in terms of accuracy and efficiency. Here we present KoopmanLab, a self-contained and user-friendly PyTorch module of the Koopman neural operator family for solving partial differential equations. Beyond the original version of KNO, we develop multiple new variants of KNO based on different neural network architectures to improve the general applicability of our module. These variants are validated by mesh-independent and long-term prediction experiments implemented on representative PDEs (e.g., the Navier-Stokes equation and the Bateman-Burgers equation) and ERA5 (i.e., one of the largest high-resolution data sets of global-scale climate fields). These demonstrations suggest the potential of KoopmanLab to be considered in diverse applications of partial differential equations.

Rankings are widely collected in various real-life scenarios, leading to the leakage of personal information such as users' preferences on videos or news. To protect rankings, existing works mainly develop privacy protection on a single ranking within a set of ranking or pairwise comparisons of a ranking under the $\epsilon$-differential privacy. This paper proposes a novel notion called $\epsilon$-ranking differential privacy for protecting ranks. We establish the connection between the Mallows model (Mallows, 1957) and the proposed $\epsilon$-ranking differential privacy. This allows us to develop a multistage ranking algorithm to generate synthetic rankings while satisfying the developed $\epsilon$-ranking differential privacy. Theoretical results regarding the utility of synthetic rankings in the downstream tasks, including the inference attack and the personalized ranking tasks, are established. For the inference attack, we quantify how $\epsilon$ affects the estimation of the true ranking based on synthetic rankings. For the personalized ranking task, we consider varying privacy preferences among users and quantify how their privacy preferences affect the consistency in estimating the optimal ranking function. Extensive numerical experiments are carried out to verify the theoretical results and demonstrate the effectiveness of the proposed synthetic ranking algorithm.

Due to their ability to offer more comprehensive information than data from a single view, multi-view (multi-source, multi-modal, multi-perspective, etc.) data are being used more frequently in remote sensing tasks. However, as the number of views grows, the issue of data quality becomes more apparent, limiting the potential benefits of multi-view data. Although recent deep neural network (DNN) based models can learn the weight of data adaptively, a lack of research on explicitly quantifying the data quality of each view when fusing them renders these models inexplicable, performing unsatisfactorily and inflexible in downstream remote sensing tasks. To fill this gap, in this paper, evidential deep learning is introduced to the task of aerial-ground dual-view remote sensing scene classification to model the credibility of each view. Specifically, the theory of evidence is used to calculate an uncertainty value which describes the decision-making risk of each view. Based on this uncertainty, a novel decision-level fusion strategy is proposed to ensure that the view with lower risk obtains more weight, making the classification more credible. On two well-known, publicly available datasets of aerial-ground dual-view remote sensing images, the proposed approach achieves state-of-the-art results, demonstrating its effectiveness. The code and datasets of this article are available at the following address: https://github.com/gaopiaoliang/Evidential.

A noisy training set usually leads to the degradation of the generalization and robustness of neural networks. In this paper, we propose a novel theoretically guaranteed clean sample selection framework for learning with noisy labels. Specifically, we first present a Scalable Penalized Regression (SPR) method, to model the linear relation between network features and one-hot labels. In SPR, the clean data are identified by the zero mean-shift parameters solved in the regression model. We theoretically show that SPR can recover clean data under some conditions. Under general scenarios, the conditions may be no longer satisfied; and some noisy data are falsely selected as clean data. To solve this problem, we propose a data-adaptive method for Scalable Penalized Regression with Knockoff filters (Knockoffs-SPR), which is provable to control the False-Selection-Rate (FSR) in the selected clean data. To improve the efficiency, we further present a split algorithm that divides the whole training set into small pieces that can be solved in parallel to make the framework scalable to large datasets. While Knockoffs-SPR can be regarded as a sample selection module for a standard supervised training pipeline, we further combine it with a semi-supervised algorithm to exploit the support of noisy data as unlabeled data. Experimental results on several benchmark datasets and real-world noisy datasets show the effectiveness of our framework and validate the theoretical results of Knockoffs-SPR. Our code and pre-trained models will be released.

Temporal sentence grounding (TSG) aims to identify the temporal boundary of a specific segment from an untrimmed video by a sentence query. All existing works first utilize a sparse sampling strategy to extract a fixed number of video frames and then conduct multi-modal interactions with query sentence for reasoning. However, we argue that these methods have overlooked two indispensable issues: 1) Boundary-bias: The annotated target segment generally refers to two specific frames as corresponding start and end timestamps. The video downsampling process may lose these two frames and take the adjacent irrelevant frames as new boundaries. 2) Reasoning-bias: Such incorrect new boundary frames also lead to the reasoning bias during frame-query interaction, reducing the generalization ability of model. To alleviate above limitations, in this paper, we propose a novel Siamese Sampling and Reasoning Network (SSRN) for TSG, which introduces a siamese sampling mechanism to generate additional contextual frames to enrich and refine the new boundaries. Specifically, a reasoning strategy is developed to learn the inter-relationship among these frames and generate soft labels on boundaries for more accurate frame-query reasoning. Such mechanism is also able to supplement the absent consecutive visual semantics to the sampled sparse frames for fine-grained activity understanding. Extensive experiments demonstrate the effectiveness of SSRN on three challenging datasets.

Learning the underlying distribution of molecular graphs and generating high-fidelity samples is a fundamental research problem in drug discovery and material science. However, accurately modeling distribution and rapidly generating novel molecular graphs remain crucial and challenging goals. To accomplish these goals, we propose a novel Conditional Diffusion model based on discrete Graph Structures (CDGS) for molecular graph generation. Specifically, we construct a forward graph diffusion process on both graph structures and inherent features through stochastic differential equations (SDE) and derive discrete graph structures as the condition for reverse generative processes. We present a specialized hybrid graph noise prediction model that extracts the global context and the local node-edge dependency from intermediate graph states. We further utilize ordinary differential equation (ODE) solvers for efficient graph sampling, based on the semi-linear structure of the probability flow ODE. Experiments on diverse datasets validate the effectiveness of our framework. Particularly, the proposed method still generates high-quality molecular graphs in a limited number of steps.