准确的蛋白质结合亲和力预测在药物设计和许多其他分子识别问题中至关重要。尽管基于机器学习技术的亲和力预测取得了许多进步，但由于蛋白质 - 配体结合取决于原子和分子的动力学，它们仍然受到限制。为此，我们策划了一个包含3,218个动态蛋白质配合物的MD数据集，并进一步开发了DynaFormer，这是一个基于图的深度学习框架。 DynaFormer可以通过考虑相互作用的各种几何特征来完全捕获动态结合规则。我们的方法显示出优于迄今报告的方法。此外，我们通过将模型与基于结构的对接整合在一起，对热休克蛋白90（HSP90）进行了虚拟筛选。我们对其他基线进行了基准测试，表明我们的方法可以鉴定具有最高实验效力的分子。我们预计大规模的MD数据集和机器学习模型将形成新的协同作用，为加速药物发现和优化提供新的途径。

近年来，在广泛的机器学习应用程序中，在梯度增强决策树（GBDT）方面取得了重大成功。通常，关于GBDT训练算法的共识是梯度，统计数据是根据高精度浮点计算的。在本文中，我们调查了一个本质上重要的问题，该问题在先前的文献中在很大程度上被忽略了：代表培训GBDT的梯度需要多少位？为了解决这个谜团，我们建议在GBDT的培训算法中以非常简单但有效的方式量化所有高精度梯度。令人惊讶的是，我们的理论分析和实证研究都表明，梯度的必要精度而不伤害任何性能可能很低，例如2或3位。对于低精度梯度，GBDT培训中的大多数算术操作可以用8、16或32位的整数操作代替。有希望的是，这些发现可能为从几个方面对GBDT进行更有效训练的方式铺平了道路：（1）加速直方图中梯度统计的计算； （2）在分布式培训期间压缩高精度统计信息的通信成本； （3）使用和开发硬件体系结构的灵感，这些架构很好地支持了用于GBDT培训的低精确计算。与大量数据集中的SOTA GBDT系统相比，我们在CPU，GPU和分布式集群上进行了基准测试，最多可容纳我们简单量化策略的速度，这表明了GBDT低表演培训的有效性和潜力。该代码将发布给LightGBM的官方存储库。

由于其二次复杂性，是变压器中的关注模块，其是变压器中的重要组件不能高效地扩展到长序列。许多工作侧重于近似于尺寸的圆点 - 指数的软MAX功能，导致分二次甚至线性复杂性变压器架构。但是，我们表明这些方法不能应用于超出点的指数样式的更强大的注意模块，例如，具有相对位置编码（RPE）的变压器。由于在许多最先进的模型中，相对位置编码被用作默认，设计可以包含RPE的高效变压器是吸引人的。在本文中，我们提出了一种新颖的方法来加速对RPE的转化仪的关注计算在核心化的关注之上。基于观察到相对位置编码形成Toeplitz矩阵，我们数在数学上表明，可以使用快速傅里叶变换（FFT）有效地计算具有RPE的核化注意。使用FFT，我们的方法实现$ \ mathcal {o}（n \ log n）$时间复杂性。有趣的是，我们进一步证明使用相对位置编码适当地可以减轻香草群关注的培训不稳定问题。在广泛的任务上，我们经验证明我们的模型可以从头开始培训，没有任何优化问题。学习模型比许多高效的变压器变体更好地执行，并且在长序列制度中比标准变压器更快。

变压器架构已成为许多域中的主导选择，例如自然语言处理和计算机视觉。然而，与主流GNN变体相比，它对图形水平预测的流行排行榜没有竞争表现。因此，它仍然是一个谜，变形金机如何对图形表示学习表现良好。在本文中，我们通过提出了基于标准变压器架构构建的Gragemer来解决这一神秘性，并且可以在广泛的图形表示学习任务中获得优异的结果，特别是在最近的OGB大规模挑战上。我们在图中利用变压器的关键洞察是有效地将图形的结构信息有效地编码到模型中。为此，我们提出了几种简单但有效的结构编码方法，以帮助Gramemormer更好的模型图形结构数据。此外，我们在数学上表征了Gramemormer的表现力，并展示了我们编码图形结构信息的方式，许多流行的GNN变体都可以被涵盖为GrameRormer的特殊情况。

The Transformer is widely used in natural language processing tasks. To train a Transformer however, one usually needs a carefully designed learning rate warm-up stage, which is shown to be crucial to the final performance but will slow down the optimization and bring more hyperparameter tunings. In this paper, we first study theoretically why the learning rate warm-up stage is essential and show that the location of layer normalization matters. Specifically, we prove with mean field theory that at initialization, for the original-designed Post-LN Transformer, which places the layer normalization between the residual blocks, the expected gradients of the parameters near the output layer are large. Therefore, using a large learning rate on those gradients makes the training unstable. The warm-up stage is practically helpful for avoiding this problem. On the other hand, our theory also shows that if the layer normalization is put inside the residual blocks (recently proposed as Pre-LN Transformer), the gradients are well-behaved at initialization. This motivates us to remove the warm-up stage for the training of Pre-LN Transformers. We show in our experiments that Pre-LN Transformers without the warm-up stage can reach comparable results with baselines while requiring significantly less training time and hyper-parameter tuning on a wide range of applications.

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.