在过去的十年中，AI AID毒品发现（AIDD）的计算方法和数据集策划的繁荣发展。但是，现实世界中的药物数据集经常表现出高度不平衡的分布，这在很大程度上被当前的文献忽略了，但可能会严重损害机器学习应用程序的公平性和概括。在这一观察结果的激励下，我们介绍了Imdrug，这是一个全面的基准标准，其开源python库由4个不平衡设置，11个AI-Ready数据集，54个学习任务和16种为不平衡学习量身定制的基线算法。它为涵盖广泛的药物发现管道（例如分子建模，药物靶标相互作用和逆合合成）的问题和解决方案提供了可访问且可定制的测试床。我们通过新的评估指标进行广泛的实证研究，以证明现有算法在数据不平衡情况下无法解决药物和药物挑战。我们认为，Imdrug为未来的研究和发展开辟了途径，在AIDD和深度不平衡学习的交集中对现实世界中的挑战开辟了道路。

Message-passing neural networks (MPNNs) have been successfully applied to representation learning on graphs in a variety of real-world applications. However, two fundamental weaknesses of MPNNs' aggregators limit their ability to represent graph-structured data: losing the structural information of nodes in neighborhoods and lacking the ability to capture long-range dependencies in disassortative graphs. Few studies have noticed the weaknesses from different perspectives. From the observations on classical neural network and network geometry, we propose a novel geometric aggregation scheme for graph neural networks to overcome the two weaknesses. The behind basic idea is the aggregation on a graph can benefit from a continuous space underlying the graph. The proposed aggregation scheme is permutation-invariant and consists of three modules, node embedding, structural neighborhood, and bi-level aggregation. We also present an implementation of the scheme in graph convolutional networks, termed Geom-GCN, to perform transductive learning on graphs. Experimental results show the proposed Geom-GCN achieved state-of-the-art performance on a wide range of open datasets of graphs.

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.

Given the increasingly intricate forms of partial differential equations (PDEs) in physics and related fields, computationally solving PDEs without analytic solutions inevitably suffers from the trade-off between accuracy and efficiency. Recent advances in neural operators, a kind of mesh-independent neural-network-based PDE solvers, have suggested the dawn of overcoming this challenge. In this emerging direction, Koopman neural operator (KNO) is a representative demonstration and outperforms other state-of-the-art alternatives in terms of accuracy and efficiency. Here we present KoopmanLab, a self-contained and user-friendly PyTorch module of the Koopman neural operator family for solving partial differential equations. Beyond the original version of KNO, we develop multiple new variants of KNO based on different neural network architectures to improve the general applicability of our module. These variants are validated by mesh-independent and long-term prediction experiments implemented on representative PDEs (e.g., the Navier-Stokes equation and the Bateman-Burgers equation) and ERA5 (i.e., one of the largest high-resolution data sets of global-scale climate fields). These demonstrations suggest the potential of KoopmanLab to be considered in diverse applications of partial differential equations.

In this chapter, we review and discuss the transformation of AI technology in HCI/UX work and assess how AI technology will change how we do the work. We first discuss how AI can be used to enhance the result of user research and design evaluation. We then discuss how AI technology can be used to enhance HCI/UX design. Finally, we discuss how AI-enabled capabilities can improve UX when users interact with computing systems, applications, and services.

Adversarial robustness assessment for video recognition models has raised concerns owing to their wide applications on safety-critical tasks. Compared with images, videos have much high dimension, which brings huge computational costs when generating adversarial videos. This is especially serious for the query-based black-box attacks where gradient estimation for the threat models is usually utilized, and high dimensions will lead to a large number of queries. To mitigate this issue, we propose to simultaneously eliminate the temporal and spatial redundancy within the video to achieve an effective and efficient gradient estimation on the reduced searching space, and thus query number could decrease. To implement this idea, we design the novel Adversarial spatial-temporal Focus (AstFocus) attack on videos, which performs attacks on the simultaneously focused key frames and key regions from the inter-frames and intra-frames in the video. AstFocus attack is based on the cooperative Multi-Agent Reinforcement Learning (MARL) framework. One agent is responsible for selecting key frames, and another agent is responsible for selecting key regions. These two agents are jointly trained by the common rewards received from the black-box threat models to perform a cooperative prediction. By continuously querying, the reduced searching space composed of key frames and key regions is becoming precise, and the whole query number becomes less than that on the original video. Extensive experiments on four mainstream video recognition models and three widely used action recognition datasets demonstrate that the proposed AstFocus attack outperforms the SOTA methods, which is prevenient in fooling rate, query number, time, and perturbation magnitude at the same.

Reading comprehension of legal text can be a particularly challenging task due to the length and complexity of legal clauses and a shortage of expert-annotated datasets. To address this challenge, we introduce the Merger Agreement Understanding Dataset (MAUD), an expert-annotated reading comprehension dataset based on the American Bar Association's 2021 Public Target Deal Points Study, with over 39,000 examples and over 47,000 total annotations. Our fine-tuned Transformer baselines show promising results, with models performing well above random on most questions. However, on a large subset of questions, there is still room for significant improvement. As the only expert-annotated merger agreement dataset, MAUD is valuable as a benchmark for both the legal profession and the NLP community.

Rankings are widely collected in various real-life scenarios, leading to the leakage of personal information such as users' preferences on videos or news. To protect rankings, existing works mainly develop privacy protection on a single ranking within a set of ranking or pairwise comparisons of a ranking under the $\epsilon$-differential privacy. This paper proposes a novel notion called $\epsilon$-ranking differential privacy for protecting ranks. We establish the connection between the Mallows model (Mallows, 1957) and the proposed $\epsilon$-ranking differential privacy. This allows us to develop a multistage ranking algorithm to generate synthetic rankings while satisfying the developed $\epsilon$-ranking differential privacy. Theoretical results regarding the utility of synthetic rankings in the downstream tasks, including the inference attack and the personalized ranking tasks, are established. For the inference attack, we quantify how $\epsilon$ affects the estimation of the true ranking based on synthetic rankings. For the personalized ranking task, we consider varying privacy preferences among users and quantify how their privacy preferences affect the consistency in estimating the optimal ranking function. Extensive numerical experiments are carried out to verify the theoretical results and demonstrate the effectiveness of the proposed synthetic ranking algorithm.

Feature selection helps reduce data acquisition costs in ML, but the standard approach is to train models with static feature subsets. Here, we consider the dynamic feature selection (DFS) problem where a model sequentially queries features based on the presently available information. DFS is often addressed with reinforcement learning (RL), but we explore a simpler approach of greedily selecting features based on their conditional mutual information. This method is theoretically appealing but requires oracle access to the data distribution, so we develop a learning approach based on amortized optimization. The proposed method is shown to recover the greedy policy when trained to optimality and outperforms numerous existing feature selection methods in our experiments, thus validating it as a simple but powerful approach for this problem.

Surgical robot automation has attracted increasing research interest over the past decade, expecting its huge potential to benefit surgeons, nurses and patients. Recently, the learning paradigm of embodied AI has demonstrated promising ability to learn good control policies for various complex tasks, where embodied AI simulators play an essential role to facilitate relevant researchers. However, existing open-sourced simulators for surgical robot are still not sufficiently supporting human interactions through physical input devices, which further limits effective investigations on how human demonstrations would affect policy learning. In this paper, we study human-in-the-loop embodied intelligence with a new interactive simulation platform for surgical robot learning. Specifically, we establish our platform based on our previously released SurRoL simulator with several new features co-developed to allow high-quality human interaction via an input device. With these, we further propose to collect human demonstrations and imitate the action patterns to achieve more effective policy learning. We showcase the improvement of our simulation environment with the designed new features and tasks, and validate state-of-the-art reinforcement learning algorithms using the interactive environment. Promising results are obtained, with which we hope to pave the way for future research on surgical embodied intelligence. Our platform is released and will be continuously updated in the website: https://med-air.github.io/SurRoL/