In computer-aided drug discovery (CADD), virtual screening (VS) is used for identifying the drug candidates that are most likely to bind to a molecular target in a large library of compounds. Most VS methods to date have focused on using canonical compound representations (e.g., SMILES strings, Morgan fingerprints) or generating alternative fingerprints of the compounds by training progressively more complex variational autoencoders (VAEs) and graph neural networks (GNNs). Although VAEs and GNNs led to significant improvements in VS performance, these methods suffer from reduced performance when scaling to large virtual compound datasets. The performance of these methods has shown only incremental improvements in the past few years. To address this problem, we developed a novel method using multiparameter persistence (MP) homology that produces topological fingerprints of the compounds as multidimensional vectors. Our primary contribution is framing the VS process as a new topology-based graph ranking problem by partitioning a compound into chemical substructures informed by the periodic properties of its atoms and extracting their persistent homology features at multiple resolution levels. We show that the margin loss fine-tuning of pretrained Triplet networks attains highly competitive results in differentiating between compounds in the embedding space and ranking their likelihood of becoming effective drug candidates. We further establish theoretical guarantees for the stability properties of our proposed MP signatures, and demonstrate that our models, enhanced by the MP signatures, outperform state-of-the-art methods on benchmark datasets by a wide and highly statistically significant margin (e.g., 93% gain for Cleves-Jain and 54% gain for DUD-E Diverse dataset).

单纯性神经网络（SNN）最近被出现为图表学习中最新方向，这扩大了从节点空间到图形上的单纯复合体的卷积体系结构的想法。在目前的实践中，单纯复合资源允许我们描述高阶交互和多节点图结构的节点中的节点之间的成对关系进行预先定位通过在卷积操作和新块Hodge-Laplacian之间建立连接时，我们提出了第一个用于链接预测的SNN。我们的新块单纯性复杂神经网络（BSCNET）模型通过系统地掺入不同尺寸的多个高阶图结构之间的突出相互作用来推广现有的图形卷积网络（GCN）框架。我们讨论BSCNET背后的理论基础，并说明了其在八个现实世界和合成数据集上的链接预测的实用性。我们的实验表明，BSCNETS在保持低计算成本的同时优于最先进的模型，同时保持最高的余量。最后，我们展示了BSCnets作为追踪Covid-19等传染病传播的新有前途的替代品，并测量医疗保障风险缓解策略的有效性。

The crossMoDA challenge aims to automatically segment the vestibular schwannoma (VS) tumor and cochlea regions of unlabeled high-resolution T2 scans by leveraging labeled contrast-enhanced T1 scans. The 2022 edition extends the segmentation task by including multi-institutional scans. In this work, we proposed an unpaired cross-modality segmentation framework using data augmentation and hybrid convolutional networks. Considering heterogeneous distributions and various image sizes for multi-institutional scans, we apply the min-max normalization for scaling the intensities of all scans between -1 and 1, and use the voxel size resampling and center cropping to obtain fixed-size sub-volumes for training. We adopt two data augmentation methods for effectively learning the semantic information and generating realistic target domain scans: generative and online data augmentation. For generative data augmentation, we use CUT and CycleGAN to generate two groups of realistic T2 volumes with different details and appearances for supervised segmentation training. For online data augmentation, we design a random tumor signal reducing method for simulating the heterogeneity of VS tumor signals. Furthermore, we utilize an advanced hybrid convolutional network with multi-dimensional convolutions to adaptively learn sparse inter-slice information and dense intra-slice information for accurate volumetric segmentation of VS tumor and cochlea regions in anisotropic scans. On the crossMoDA2022 validation dataset, our method produces promising results and achieves the mean DSC values of 72.47% and 76.48% and ASSD values of 3.42 mm and 0.53 mm for VS tumor and cochlea regions, respectively.

注入人类知识是加速加强学习（RL）的有效途径。但是，这些方法是缺乏缺陷的。本文介绍了我们发现的抽象前瞻性模型（思想游戏（TG））与转移学习（TL）相结合是有效的方式。我们将星际争霸II作为我们的学习环境。在设计的TG的帮助下，该代理可以在64x64地图上学习99％的速率，在一个商业机器中仅使用1.08小时的1级内置AI。我们还表明TG方法并不像被认为是限制性的。它可以使用粗略设计的TGS，并且在环境变化时也可以很有用。与以前的基于模型的RL相比，我们显示TG更有效。我们还提出了一种TG假设，其赋予TG不同保真度水平的影响。对于具有不等状态和行动空间的真实游戏，我们提出了一种新颖的XFRNET，其中有用性在验证有用性，同时达到欺骗级别-10 AI的90％的赢利。我们认为TG方法可能会在利用人类知识的进一步研究中进一步研究。

Deep learning models can achieve high accuracy when trained on large amounts of labeled data. However, real-world scenarios often involve several challenges: Training data may become available in installments, may originate from multiple different domains, and may not contain labels for training. Certain settings, for instance medical applications, often involve further restrictions that prohibit retention of previously seen data due to privacy regulations. In this work, to address such challenges, we study unsupervised segmentation in continual learning scenarios that involve domain shift. To that end, we introduce GarDA (Generative Appearance Replay for continual Domain Adaptation), a generative-replay based approach that can adapt a segmentation model sequentially to new domains with unlabeled data. In contrast to single-step unsupervised domain adaptation (UDA), continual adaptation to a sequence of domains enables leveraging and consolidation of information from multiple domains. Unlike previous approaches in incremental UDA, our method does not require access to previously seen data, making it applicable in many practical scenarios. We evaluate GarDA on two datasets with different organs and modalities, where it substantially outperforms existing techniques.

The development of social media user stance detection and bot detection methods rely heavily on large-scale and high-quality benchmarks. However, in addition to low annotation quality, existing benchmarks generally have incomplete user relationships, suppressing graph-based account detection research. To address these issues, we propose a Multi-Relational Graph-Based Twitter Account Detection Benchmark (MGTAB), the first standardized graph-based benchmark for account detection. To our knowledge, MGTAB was built based on the largest original data in the field, with over 1.55 million users and 130 million tweets. MGTAB contains 10,199 expert-annotated users and 7 types of relationships, ensuring high-quality annotation and diversified relations. In MGTAB, we extracted the 20 user property features with the greatest information gain and user tweet features as the user features. In addition, we performed a thorough evaluation of MGTAB and other public datasets. Our experiments found that graph-based approaches are generally more effective than feature-based approaches and perform better when introducing multiple relations. By analyzing experiment results, we identify effective approaches for account detection and provide potential future research directions in this field. Our benchmark and standardized evaluation procedures are freely available at: https://github.com/GraphDetec/MGTAB.

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.

We propose a distributionally robust return-risk model for Markov decision processes (MDPs) under risk and reward ambiguity. The proposed model optimizes the weighted average of mean and percentile performances, and it covers the distributionally robust MDPs and the distributionally robust chance-constrained MDPs (both under reward ambiguity) as special cases. By considering that the unknown reward distribution lies in a Wasserstein ambiguity set, we derive the tractable reformulation for our model. In particular, we show that that the return-risk model can also account for risk from uncertain transition kernel when one only seeks deterministic policies, and that a distributionally robust MDP under the percentile criterion can be reformulated as its nominal counterpart at an adjusted risk level. A scalable first-order algorithm is designed to solve large-scale problems, and we demonstrate the advantages of our proposed model and algorithm through numerical experiments.

Witnessing the impressive achievements of pre-training techniques on large-scale data in the field of computer vision and natural language processing, we wonder whether this idea could be adapted in a grab-and-go spirit, and mitigate the sample inefficiency problem for visuomotor driving. Given the highly dynamic and variant nature of the input, the visuomotor driving task inherently lacks view and translation invariance, and the visual input contains massive irrelevant information for decision making, resulting in predominant pre-training approaches from general vision less suitable for the autonomous driving task. To this end, we propose PPGeo (Policy Pre-training via Geometric modeling), an intuitive and straightforward fully self-supervised framework curated for the policy pretraining in visuomotor driving. We aim at learning policy representations as a powerful abstraction by modeling 3D geometric scenes on large-scale unlabeled and uncalibrated YouTube driving videos. The proposed PPGeo is performed in two stages to support effective self-supervised training. In the first stage, the geometric modeling framework generates pose and depth predictions simultaneously, with two consecutive frames as input. In the second stage, the visual encoder learns driving policy representation by predicting the future ego-motion and optimizing with the photometric error based on current visual observation only. As such, the pre-trained visual encoder is equipped with rich driving policy related representations and thereby competent for multiple visuomotor driving tasks. Extensive experiments covering a wide span of challenging scenarios have demonstrated the superiority of our proposed approach, where improvements range from 2% to even over 100% with very limited data. Code and models will be available at https://github.com/OpenDriveLab/PPGeo.