Although substantial efforts have been made using graph neural networks (GNNs) for AI-driven drug discovery (AIDD), effective molecular representation learning remains an open challenge, especially in the case of insufficient labeled molecules. Recent studies suggest that big GNN models pre-trained by self-supervised learning on unlabeled datasets enable better transfer performance in downstream molecular property prediction tasks. However, they often require large-scale datasets and considerable computational resources, which is time-consuming, computationally expensive, and environmentally unfriendly. To alleviate these limitations, we propose a novel pre-training model for molecular representation learning, Bi-branch Masked Graph Transformer Autoencoder (BatmanNet). BatmanNet features two tailored and complementary graph autoencoders to reconstruct the missing nodes and edges from a masked molecular graph. To our surprise, BatmanNet discovered that the highly masked proportion (60%) of the atoms and bonds achieved the best performance. We further propose an asymmetric graph-based encoder-decoder architecture for either nodes and edges, where a transformer-based encoder only takes the visible subset of nodes or edges, and a lightweight decoder reconstructs the original molecule from the latent representation and mask tokens. With this simple yet effective asymmetrical design, our BatmanNet can learn efficiently even from a much smaller-scale unlabeled molecular dataset to capture the underlying structural and semantic information, overcoming a major limitation of current deep neural networks for molecular representation learning. For instance, using only 250K unlabelled molecules as pre-training data, our BatmanNet with 2.575M parameters achieves a 0.5% improvement on the average AUC compared with the current state-of-the-art method with 100M parameters pre-trained on 11M molecules.

在许多重要领域（例如计算机视觉，自然语言处理和推荐系统）中，使用深度神经网络（DNNS）的深度学习取得了很多成功。 DNN缺乏凸度已被视为许多优化方法的主要缺点，例如随机梯度下降，大大降低了神经网络应用的基因化。我们意识到，凸度在神经网络中是有意义的，并提出了指数多层神经网络（EMLP），这是一类参数凸神经网络（PCNN），在某些情况下可以在某些条件下进行有关神经网络的参数的凸面。实现。此外，我们提出了两层EGCN的凸度度量，并在凸度度变化时测试准确性。对于晚期实验，我们使用相同的体系结构来制作指数图卷积网络（EGCN），并在图形分类数据集上进行实验，其中我们的模型EGCN的性能优于图形卷积网络（GCN）和图形注意力网络（GAT GAT网络（GAT）（GAT） ）。

基于无人机（UAV）基于无人机的视觉对象跟踪已实现了广泛的应用，并且由于其多功能性和有效性而引起了智能运输系统领域的越来越多的关注。作为深度学习革命性趋势的新兴力量，暹罗网络在基于无人机的对象跟踪中闪耀，其准确性，稳健性和速度有希望的平衡。由于开发了嵌入式处理器和深度神经网络的逐步优化，暹罗跟踪器获得了广泛的研究并实现了与无人机的初步组合。但是，由于无人机在板载计算资源和复杂的现实情况下，暹罗网络的空中跟踪仍然在许多方面都面临严重的障碍。为了进一步探索基于无人机的跟踪中暹罗网络的部署，这项工作对前沿暹罗跟踪器进行了全面的审查，以及使用典型的无人机板载处理器进行评估的详尽无人用分析。然后，进行板载测试以验证代表性暹罗跟踪器在现实世界无人机部署中的可行性和功效。此外，为了更好地促进跟踪社区的发展，这项工作分析了现有的暹罗跟踪器的局限性，并进行了以低弹片评估表示的其他实验。最后，深入讨论了基于无人机的智能运输系统的暹罗跟踪的前景。领先的暹罗跟踪器的统一框架，即代码库及其实验评估的结果，请访问https://github.com/vision4robotics/siamesetracking4uav。

基于神经网络的驾驶规划师在改善自动驾驶的任务绩效方面表现出了巨大的承诺。但是，确保具有基于神经网络的组件的系统的安全性，尤其是在密集且高度交互式的交通环境中，这是至关重要的，但又具有挑战性。在这项工作中，我们为基于神经网络的车道更改提出了一个安全驱动的互动计划框架。为了防止过度保守计划，我们确定周围车辆的驾驶行为并评估其侵略性，然后以互动方式相应地适应了计划的轨迹。如果在预测的最坏情况下，即使存在安全的逃避轨迹，则自我车辆可以继续改变车道；否则，它可以停留在当前的横向位置附近或返回原始车道。我们通过广泛而全面的实验环境以及在自动驾驶汽车公司收集的现实情况下进行了广泛的模拟，定量证明了计划者设计的有效性及其优于基线方法的优势。

最近训练模型通过利用大规模文本语料库来改善神经网络的上下文表示能力，显着提高了各种NLP任务的性能。大型预培训语言模型也已应用于表语义解析的区域。然而，现有的预训练方法没有仔细探索问题与相应的数据库模式之间的明确互动关系，这是揭示其语义和结构对应的关键成分。此外，在架构接地背景下的问知表示学习在预训练目标中受到更少的关注。为了减轻这些问题，本文设计了两种新的预训练目标，将所需的归纳偏差将所需的归纳偏差施加到表前的学习表现-训练。我们进一步提出了一种模式感知课程学习方法来减轻噪声的影响，并以易于努力的方式从预训练数据中学习。我们通过在两个基准，蜘蛛和罢工中进行微调，评估我们预先接受训练的框架。结果表明，与各种基线相比，我们的预训练目标和课程的有效性。

Masked image modeling (MIM) performs strongly in pre-training large vision Transformers (ViTs). However, small models that are critical for real-world applications cannot or only marginally benefit from this pre-training approach. In this paper, we explore distillation techniques to transfer the success of large MIM-based pre-trained models to smaller ones. We systematically study different options in the distillation framework, including distilling targets, losses, input, network regularization, sequential distillation, etc, revealing that: 1) Distilling token relations is more effective than CLS token- and feature-based distillation; 2) An intermediate layer of the teacher network as target perform better than that using the last layer when the depth of the student mismatches that of the teacher; 3) Weak regularization is preferred; etc. With these findings, we achieve significant fine-tuning accuracy improvements over the scratch MIM pre-training on ImageNet-1K classification, using all the ViT-Tiny, ViT-Small, and ViT-base models, with +4.2%/+2.4%/+1.4% gains, respectively. Our TinyMIM model of base size achieves 52.2 mIoU in AE20K semantic segmentation, which is +4.1 higher than the MAE baseline. Our TinyMIM model of tiny size achieves 79.6% top-1 accuracy on ImageNet-1K image classification, which sets a new record for small vision models of the same size and computation budget. This strong performance suggests an alternative way for developing small vision Transformer models, that is, by exploring better training methods rather than introducing inductive biases into architectures as in most previous works. Code is available at https://github.com/OliverRensu/TinyMIM.

Dataset distillation has emerged as a prominent technique to improve data efficiency when training machine learning models. It encapsulates the knowledge from a large dataset into a smaller synthetic dataset. A model trained on this smaller distilled dataset can attain comparable performance to a model trained on the original training dataset. However, the existing dataset distillation techniques mainly aim at achieving the best trade-off between resource usage efficiency and model utility. The security risks stemming from them have not been explored. This study performs the first backdoor attack against the models trained on the data distilled by dataset distillation models in the image domain. Concretely, we inject triggers into the synthetic data during the distillation procedure rather than during the model training stage, where all previous attacks are performed. We propose two types of backdoor attacks, namely NAIVEATTACK and DOORPING. NAIVEATTACK simply adds triggers to the raw data at the initial distillation phase, while DOORPING iteratively updates the triggers during the entire distillation procedure. We conduct extensive evaluations on multiple datasets, architectures, and dataset distillation techniques. Empirical evaluation shows that NAIVEATTACK achieves decent attack success rate (ASR) scores in some cases, while DOORPING reaches higher ASR scores (close to 1.0) in all cases. Furthermore, we conduct a comprehensive ablation study to analyze the factors that may affect the attack performance. Finally, we evaluate multiple defense mechanisms against our backdoor attacks and show that our attacks can practically circumvent these defense mechanisms.

Benefiting from the intrinsic supervision information exploitation capability, contrastive learning has achieved promising performance in the field of deep graph clustering recently. However, we observe that two drawbacks of the positive and negative sample construction mechanisms limit the performance of existing algorithms from further improvement. 1) The quality of positive samples heavily depends on the carefully designed data augmentations, while inappropriate data augmentations would easily lead to the semantic drift and indiscriminative positive samples. 2) The constructed negative samples are not reliable for ignoring important clustering information. To solve these problems, we propose a Cluster-guided Contrastive deep Graph Clustering network (CCGC) by mining the intrinsic supervision information in the high-confidence clustering results. Specifically, instead of conducting complex node or edge perturbation, we construct two views of the graph by designing special Siamese encoders whose weights are not shared between the sibling sub-networks. Then, guided by the high-confidence clustering information, we carefully select and construct the positive samples from the same high-confidence cluster in two views. Moreover, to construct semantic meaningful negative sample pairs, we regard the centers of different high-confidence clusters as negative samples, thus improving the discriminative capability and reliability of the constructed sample pairs. Lastly, we design an objective function to pull close the samples from the same cluster while pushing away those from other clusters by maximizing and minimizing the cross-view cosine similarity between positive and negative samples. Extensive experimental results on six datasets demonstrate the effectiveness of CCGC compared with the existing state-of-the-art algorithms.

As one of the prevalent methods to achieve automation systems, Imitation Learning (IL) presents a promising performance in a wide range of domains. However, despite the considerable improvement in policy performance, the corresponding research on the explainability of IL models is still limited. Inspired by the recent approaches in explainable artificial intelligence methods, we proposed a model-agnostic explaining framework for IL models called R2RISE. R2RISE aims to explain the overall policy performance with respect to the frames in demonstrations. It iteratively retrains the black-box IL model from the randomized masked demonstrations and uses the conventional evaluation outcome environment returns as the coefficient to build an importance map. We also conducted experiments to investigate three major questions concerning frames' importance equality, the effectiveness of the importance map, and connections between importance maps from different IL models. The result shows that R2RISE successfully distinguishes important frames from the demonstrations.

Compressed videos often exhibit visually annoying artifacts, known as Perceivable Encoding Artifacts (PEAs), which dramatically degrade video visual quality. Subjective and objective measures capable of identifying and quantifying various types of PEAs are critical in improving visual quality. In this paper, we investigate the influence of four spatial PEAs (i.e. blurring, blocking, bleeding, and ringing) and two temporal PEAs (i.e. flickering and floating) on video quality. For spatial artifacts, we propose a visual saliency model with a low computational cost and higher consistency with human visual perception. In terms of temporal artifacts, self-attention based TimeSFormer is improved to detect temporal artifacts. Based on the six types of PEAs, a quality metric called Saliency-Aware Spatio-Temporal Artifacts Measurement (SSTAM) is proposed. Experimental results demonstrate that the proposed method outperforms state-of-the-art metrics. We believe that SSTAM will be beneficial for optimizing video coding techniques.