机器学习潜力是分子模拟的重要工具，但是由于缺乏高质量数据集来训练它们的发展，它们的开发阻碍了它们。我们描述了Spice数据集，这是一种新的量子化学数据集，用于训练与模拟与蛋白质相互作用的药物样的小分子相关的潜在。它包含超过110万个小分子，二聚体，二肽和溶剂化氨基酸的构象。它包括15个元素，带电和未充电的分子以及广泛的共价和非共价相互作用。它提供了在{\ omega} b97m-d3（bj）/def2-tzVPPD理论水平以及其他有用的数量（例如多极矩和键阶）上计算出的力和能量。我们在其上训练一组机器学习潜力，并证明它们可以在化学空间的广泛区域中实现化学精度。它可以作为创建可转移的，准备使用潜在功能用于分子模拟的宝贵资源。

随着AIT的发展，网络物理系统（CPS）的数据驱动攻击检测方法吸引了很多关注。但是，现有方法通常采用近似数据分布的近似数据分布，这些方法不适合复杂系统。此外，不同渠道中的数据的相关性不会引起足够的注意力。为了解决这些问题，我们使用基于能量的生成模型，这对数据分布的功能形式不太限制。此外，图形神经网络用于明确地模拟不同信道中的数据的相关性。最终，我们提出了TFDPM，是CPS中攻击检测任务的一般框架。它同时提取给定历史数据的时间模式和特征模式。然后将提取特征发送到条件扩散概率模型。可以利用条件生成网络获得预测值，并且基于预测值与观察值之间的差异来检测攻击。另外，为了实现实时检测，提出了一种条件噪声调度网络以加速预测过程。实验结果表明，TFDPM优于现有的最先进的攻击检测方法。噪声调度网络将检测速度增加三次。

人类运动预测是许多计算机视觉应用领域中的重要且挑战性的任务。最近的工作专注于利用经常性神经网络（RNN）的定时处理能力，实现短期预测的光滑且可靠的结果。但是，正如以前的工作所证明的那样，RNNS遭受错误累积，导致结果不可靠。在本文中，我们提出了一种简单的前馈深神经网络，用于运动预测，这考虑了人体关节之间的时间平滑度和空间依赖性。我们设计了一个多尺度的时空图卷积网络（GCNS），以隐式地建立人类运动过程中的时空依赖，其中在训练期间动态融合的不同尺度。整个模型适用于所有操作，然后遵循编码器解码器的框架。编码器由时间GCN组成，用于捕获帧和半自主学习空间GCN之间的运动特征，以提取关节轨迹之间的空间结构。解码器使用时间卷积网络（TCN）来维持其广泛的能力。广泛的实验表明，我们的方法优于人类3.6M和CMU Mocap的数据集上的SOTA方法，同时只需要更大的参数。代码将在https://github.com/yzg9353/dmsgcn上获得。

现有的语音克隆（VC）任务旨在将段落文本转换为具有参考音频指定的所需语音的语音。这显着提高了人工语音应用的发展。然而，也存在许多情景，这些方案不能被这些VC任务更好地反映，例如电影配音，这需要语音与与电影图一致的情绪。为了填补这个差距，在这项工作中，我们提出了一个名为Visual Voice Cloning（V2C）的新任务，该任务试图将文本段落转换为具有由参考视频指定的参考音频和所需情绪指定的所需语音的语音。为了促进该领域的研究，我们构建数据集，V2C动画，并根据现有的最先进（SOTA）VC技术提出强大的基线。我们的数据集包含10,217个动画电影剪辑，覆盖各种类型的类型（例如，喜剧，幻想）和情感（例如，快乐，悲伤）。我们进一步设计了一组名为MCD-DTW-SL的评估度量，这有助于评估地面真理语音和合成的相似性。广泛的实验结果表明，即使是SOTA VC方法也不能为我们的V2C任务产生令人满意的演讲。我们希望拟议的新任务与建设的数据集和评估度量一起将促进语音克隆领域的研究和更广泛的视野和语言社区。

在许多真实世界应用程序中，我们经常需要处理各种部署方案，其中动态指定资源约束和对应于一组类的感兴趣的超类。如何为各种部署方案有效地部署深层模型是一个新的挑战。以前的NAS方法寻求同时为所有课程设计架构，这可能对某些单独的超类可能不是最佳的。直接解决方案是从划痕搜索每个部署方案的架构，然而，这是计算密集型和不切实际的。为了解决这个问题，我们提出了一种新颖且一般的框架，称为弹性架构搜索（EAS），允许在运行时即时专业化，以便具有各种资源限制的不同超类。为此，我们首先建议通过超类辍学策略有效地培训过参数化网络，以在训练期间解开不同的超类。以这种方式，所得到的模型对于在推理时间下降的随后的超类稳健。基于训练有素的过度参数化网络，我们提出了一个有效的架构生成器，以便在单个前向传递中获得有希望的架构。在三个图像分类数据集上的实验表明，EAS能够找到具有更好性能的更紧凑的网络，同时比最先进的NAS方法更快的数量序列。例如，我们的建议EA在50个部署方案中找到了0.1秒内的紧凑架构。

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.

Knowledge graphs (KG) have served as the key component of various natural language processing applications. Commonsense knowledge graphs (CKG) are a special type of KG, where entities and relations are composed of free-form text. However, previous works in KG completion and CKG completion suffer from long-tail relations and newly-added relations which do not have many know triples for training. In light of this, few-shot KG completion (FKGC), which requires the strengths of graph representation learning and few-shot learning, has been proposed to challenge the problem of limited annotated data. In this paper, we comprehensively survey previous attempts on such tasks in the form of a series of methods and applications. Specifically, we first introduce FKGC challenges, commonly used KGs, and CKGs. Then we systematically categorize and summarize existing works in terms of the type of KGs and the methods. Finally, we present applications of FKGC models on prediction tasks in different areas and share our thoughts on future research directions of FKGC.

Few Shot Instance Segmentation (FSIS) requires models to detect and segment novel classes with limited several support examples. In this work, we explore a simple yet unified solution for FSIS as well as its incremental variants, and introduce a new framework named Reference Twice (RefT) to fully explore the relationship between support/query features based on a Transformer-like framework. Our key insights are two folds: Firstly, with the aid of support masks, we can generate dynamic class centers more appropriately to re-weight query features. Secondly, we find that support object queries have already encoded key factors after base training. In this way, the query features can be enhanced twice from two aspects, i.e., feature-level and instance-level. In particular, we firstly design a mask-based dynamic weighting module to enhance support features and then propose to link object queries for better calibration via cross-attention. After the above steps, the novel classes can be improved significantly over our strong baseline. Additionally, our new framework can be easily extended to incremental FSIS with minor modification. When benchmarking results on the COCO dataset for FSIS, gFSIS, and iFSIS settings, our method achieves a competitive performance compared to existing approaches across different shots, e.g., we boost nAP by noticeable +8.2/+9.4 over the current state-of-the-art FSIS method for 10/30-shot. We further demonstrate the superiority of our approach on Few Shot Object Detection. Code and model will be available.

Graph Neural Networks (GNNs) have shown satisfying performance on various graph learning tasks. To achieve better fitting capability, most GNNs are with a large number of parameters, which makes these GNNs computationally expensive. Therefore, it is difficult to deploy them onto edge devices with scarce computational resources, e.g., mobile phones and wearable smart devices. Knowledge Distillation (KD) is a common solution to compress GNNs, where a light-weighted model (i.e., the student model) is encouraged to mimic the behavior of a computationally expensive GNN (i.e., the teacher GNN model). Nevertheless, most existing GNN-based KD methods lack fairness consideration. As a consequence, the student model usually inherits and even exaggerates the bias from the teacher GNN. To handle such a problem, we take initial steps towards fair knowledge distillation for GNNs. Specifically, we first formulate a novel problem of fair knowledge distillation for GNN-based teacher-student frameworks. Then we propose a principled framework named RELIANT to mitigate the bias exhibited by the student model. Notably, the design of RELIANT is decoupled from any specific teacher and student model structures, and thus can be easily adapted to various GNN-based KD frameworks. We perform extensive experiments on multiple real-world datasets, which corroborates that RELIANT achieves less biased GNN knowledge distillation while maintaining high prediction utility.