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。

3D场景感性风格化旨在根据给定的样式图像从任意新颖的视图中生成光真逼真的图像，同时在从不同观点呈现时确保一致性。一些带有神经辐射场的现有风格化方法可以通过将样式图像的特征与多视图图像结合到训练3D场景来有效地预测风格化的场景。但是，这些方法生成了包含令人反感的伪影的新型视图图像。此外，他们无法为3D场景实现普遍的影迷风格化。因此，样式图像必须根据神经辐射场重新训练3D场景表示网络。我们提出了一个新颖的3D场景，逼真的风格转移框架来解决这些问题。它可以通过2D样式图像实现感性3D场景样式转移。我们首先预先训练了2D逼真的样式传输网络，该网络可以符合任何给定内容图像和样式图像之间的影片风格转移。然后，我们使用体素特征来优化3D场景并获得场景的几何表示。最后，我们共同优化了一个超级网络，以实现场景的逼真风格传输的任意样式图像。在转移阶段，我们使用预先训练的2D影视网络来限制3D场景中不同视图和不同样式图像的感性风格。实验结果表明，我们的方法不仅实现了任意样式图像的3D影像风格转移，而且还优于视觉质量和一致性方面的现有方法。项目页面：https：//semchan.github.io/upst_nerf。

The growing interest in intelligent services and privacy protection for mobile devices has given rise to the widespread application of federated learning in Multi-access Edge Computing (MEC). Diverse user behaviors call for personalized services with heterogeneous Machine Learning (ML) models on different devices. Federated Multi-task Learning (FMTL) is proposed to train related but personalized ML models for different devices, whereas previous works suffer from excessive communication overhead during training and neglect the model heterogeneity among devices in MEC. Introducing knowledge distillation into FMTL can simultaneously enable efficient communication and model heterogeneity among clients, whereas existing methods rely on a public dataset, which is impractical in reality. To tackle this dilemma, Federated MultI-task Distillation for Multi-access Edge CompuTing (FedICT) is proposed. FedICT direct local-global knowledge aloof during bi-directional distillation processes between clients and the server, aiming to enable multi-task clients while alleviating client drift derived from divergent optimization directions of client-side local models. Specifically, FedICT includes Federated Prior Knowledge Distillation (FPKD) and Local Knowledge Adjustment (LKA). FPKD is proposed to reinforce the clients' fitting of local data by introducing prior knowledge of local data distributions. Moreover, LKA is proposed to correct the distillation loss of the server, making the transferred local knowledge better match the generalized representation. Experiments on three datasets show that FedICT significantly outperforms all compared benchmarks in various data heterogeneous and model architecture settings, achieving improved accuracy with less than 1.2% training communication overhead compared with FedAvg and no more than 75% training communication round compared with FedGKT.

In this paper we study the smooth strongly convex minimization problem $\min_{x}\min_y f(x,y)$. The existing optimal first-order methods require $\mathcal{O}(\sqrt{\max\{\kappa_x,\kappa_y\}} \log 1/\epsilon)$ of computations of both $\nabla_x f(x,y)$ and $\nabla_y f(x,y)$, where $\kappa_x$ and $\kappa_y$ are condition numbers with respect to variable blocks $x$ and $y$. We propose a new algorithm that only requires $\mathcal{O}(\sqrt{\kappa_x} \log 1/\epsilon)$ of computations of $\nabla_x f(x,y)$ and $\mathcal{O}(\sqrt{\kappa_y} \log 1/\epsilon)$ computations of $\nabla_y f(x,y)$. In some applications $\kappa_x \gg \kappa_y$, and computation of $\nabla_y f(x,y)$ is significantly cheaper than computation of $\nabla_x f(x,y)$. In this case, our algorithm substantially outperforms the existing state-of-the-art methods.

Feature transformation for AI is an essential task to boost the effectiveness and interpretability of machine learning (ML). Feature transformation aims to transform original data to identify an optimal feature space that enhances the performances of a downstream ML model. Existing studies either combines preprocessing, feature selection, and generation skills to empirically transform data, or automate feature transformation by machine intelligence, such as reinforcement learning. However, existing studies suffer from: 1) high-dimensional non-discriminative feature space; 2) inability to represent complex situational states; 3) inefficiency in integrating local and global feature information. To fill the research gap, we formulate the feature transformation task as an iterative, nested process of feature generation and selection, where feature generation is to generate and add new features based on original features, and feature selection is to remove redundant features to control the size of feature space. Finally, we present extensive experiments and case studies to illustrate 24.7\% improvements in F1 scores compared with SOTAs and robustness in high-dimensional data.

In recent years, large amounts of effort have been put into pushing forward the real-world application of dynamic digital human (DDH). However, most current quality assessment research focuses on evaluating static 3D models and usually ignores motion distortions. Therefore, in this paper, we construct a large-scale dynamic digital human quality assessment (DDH-QA) database with diverse motion content as well as multiple distortions to comprehensively study the perceptual quality of DDHs. Both model-based distortion (noise, compression) and motion-based distortion (binding error, motion unnaturalness) are taken into consideration. Ten types of common motion are employed to drive the DDHs and a total of 800 DDHs are generated in the end. Afterward, we render the video sequences of the distorted DDHs as the evaluation media and carry out a well-controlled subjective experiment. Then a benchmark experiment is conducted with the state-of-the-art video quality assessment (VQA) methods and the experimental results show that existing VQA methods are limited in assessing the perceptual loss of DDHs. The database will be made publicly available to facilitate future research.

Recently, over-height vehicle strike frequently occurs, causing great economic cost and serious safety problems. Hence, an alert system which can accurately discover any possible height limiting devices in advance is necessary to be employed in modern large or medium sized cars, such as touring cars. Detecting and estimating the height limiting devices act as the key point of a successful height limit alert system. Though there are some works research height limit estimation, existing methods are either too computational expensive or not accurate enough. In this paper, we propose a novel stereo-based pipeline named SHLE for height limit estimation. Our SHLE pipeline consists of two stages. In stage 1, a novel devices detection and tracking scheme is introduced, which accurately locate the height limit devices in the left or right image. Then, in stage 2, the depth is temporally measured, extracted and filtered to calculate the height limit device. To benchmark the height limit estimation task, we build a large-scale dataset named "Disparity Height", where stereo images, pre-computed disparities and ground-truth height limit annotations are provided. We conducted extensive experiments on "Disparity Height" and the results show that SHLE achieves an average error below than 10cm though the car is 70m away from the devices. Our method also outperforms all compared baselines and achieves state-of-the-art performance. Code is available at https://github.com/Yang-Kaixing/SHLE.

Steering language generation towards objectives or away from undesired content has been a long-standing goal in utilizing language models (LM). Recent work has demonstrated reinforcement learning and weighted decoding as effective approaches to achieve a higher level of language control and quality with pros and cons. In this work, we propose a novel critic decoding method for controlled language generation (CriticControl) that combines the strengths of reinforcement learning and weighted decoding. Specifically, we adopt the actor-critic framework to train an LM-steering critic from non-differentiable reward models. And similar to weighted decoding, our method freezes the language model and manipulates the output token distribution using called critic, improving training efficiency and stability. Evaluation of our method on three controlled generation tasks, namely topic control, sentiment control, and detoxification, shows that our approach generates more coherent and well-controlled texts than previous methods. In addition, CriticControl demonstrates superior generalization ability in zero-shot settings. Human evaluation studies also corroborate our findings.

Through in-context learning (ICL), large-scale language models are effective few-shot learners without additional model fine-tuning. However, the ICL performance does not scale well with the number of available training samples as it is limited by the inherent input length constraint of the underlying language model. Meanwhile, many studies have revealed that language models are also powerful feature extractors, allowing them to be utilized in a black-box manner and enabling the linear probing paradigm, where lightweight discriminators are trained on top of the pre-extracted input representations. This paper proposes prompt-augmented linear probing (PALP), a hybrid of linear probing and ICL, which leverages the best of both worlds. PALP inherits the scalability of linear probing and the capability of enforcing language models to derive more meaningful representations via tailoring input into a more conceivable form. Throughout in-depth investigations on various datasets, we verified that PALP significantly enhances the input representations closing the gap between ICL in the data-hungry scenario and fine-tuning in the data-abundant scenario with little training overhead, potentially making PALP a strong alternative in a black-box scenario.

Machine learning approaches are widely studied in the production prediction of CBM wells after hydraulic fracturing, but merely used in practice due to the low generalization ability and the lack of interpretability. A novel methodology is proposed in this article to discover the latent causality from observed data, which is aimed at finding an indirect way to interpret the machine learning results. Based on the theory of causal discovery, a causal graph is derived with explicit input, output, treatment and confounding variables. Then, SHAP is employed to analyze the influence of the factors on the production capability, which indirectly interprets the machine learning models. The proposed method can capture the underlying nonlinear relationship between the factors and the output, which remedies the limitation of the traditional machine learning routines based on the correlation analysis of factors. The experiment on the data of CBM shows that the detected relationship between the production and the geological/engineering factors by the presented method, is coincident with the actual physical mechanism. Meanwhile, compared with traditional methods, the interpretable machine learning models have better performance in forecasting production capability, averaging 20% improvement in accuracy.