为化疗中的许多重要任务收集标记数据是耗时的，需要昂贵的实验。近年来，机器学习已被用来使用大规模未标记的分子数据集学习分子的丰富表示，并转移知识，以解决有限数据集的更具挑战性的任务。变形AutoEncoders是已经提出用于进行化学性质预测和分子产生任务的转移的工具之一。在这项工作中，我们提出了一种简单的方法，可以通过在变形自身偏析者学习的表示中包含关于相关分子描述符的附加信息来改善机器学习模型的化学性质预测性能。我们验证了三个属性预测的方法询问。我们探讨了合并的描述符的数量，描述符和目标属性之间的相关性，数据集等的尺寸的影响。最后，我们显示了性能预测模型的性能与属性预测数据集之间的距离和更大的未标记之间的关系。 DataSet在表示空间中。

Face Anti-spoofing (FAS) is essential to secure face recognition systems from various physical attacks. However, recent research generally focuses on short-distance applications (i.e., phone unlocking) while lacking consideration of long-distance scenes (i.e., surveillance security checks). In order to promote relevant research and fill this gap in the community, we collect a large-scale Surveillance High-Fidelity Mask (SuHiFiMask) dataset captured under 40 surveillance scenes, which has 101 subjects from different age groups with 232 3D attacks (high-fidelity masks), 200 2D attacks (posters, portraits, and screens), and 2 adversarial attacks. In this scene, low image resolution and noise interference are new challenges faced in surveillance FAS. Together with the SuHiFiMask dataset, we propose a Contrastive Quality-Invariance Learning (CQIL) network to alleviate the performance degradation caused by image quality from three aspects: (1) An Image Quality Variable module (IQV) is introduced to recover image information associated with discrimination by combining the super-resolution network. (2) Using generated sample pairs to simulate quality variance distributions to help contrastive learning strategies obtain robust feature representation under quality variation. (3) A Separate Quality Network (SQN) is designed to learn discriminative features independent of image quality. Finally, a large number of experiments verify the quality of the SuHiFiMask dataset and the superiority of the proposed CQIL.

Proteins are fundamental biological entities that play a key role in life activities. The amino acid sequences of proteins can be folded into stable 3D structures in the real physicochemical world, forming a special kind of sequence-structure data. With the development of Artificial Intelligence (AI) techniques, Protein Representation Learning (PRL) has recently emerged as a promising research topic for extracting informative knowledge from massive protein sequences or structures. To pave the way for AI researchers with little bioinformatics background, we present a timely and comprehensive review of PRL formulations and existing PRL methods from the perspective of model architectures, pretext tasks, and downstream applications. We first briefly introduce the motivations for protein representation learning and formulate it in a general and unified framework. Next, we divide existing PRL methods into three main categories: sequence-based, structure-based, and sequence-structure co-modeling. Finally, we discuss some technical challenges and potential directions for improving protein representation learning. The latest advances in PRL methods are summarized in a GitHub repository https://github.com/LirongWu/awesome-protein-representation-learning.

As an important variant of entity alignment (EA), multi-modal entity alignment (MMEA) aims to discover identical entities across different knowledge graphs (KGs) with multiple modalities like images. However, current MMEA algorithms all adopt KG-level modality fusion strategies but ignore modality differences among individual entities, hurting the robustness to potential noise involved in modalities (e.g., unidentifiable images and relations). In this paper we present MEAformer, a multi-modal entity alignment transformer approach for meta modality hybrid, to dynamically predict the mutual correlation coefficients among modalities for instance-level feature fusion. A modal-aware hard entity replay strategy is also proposed for addressing vague entity details. Extensive experimental results show that our model not only achieves SOTA performance on multiple training scenarios including supervised, unsupervised, iterative, and low resource, but also has limited parameters, optimistic speed, and good interpretability. Our code will be available soon.

This short paper compiles the big ideas behind some philosophical views, definitions, and examples of causality. This collection spans the realms of the four commonly adopted approaches to causality: Humes regularity, counterfactual, manipulation, and mechanisms. This short review is motivated by presenting simplified views and definitions and then supplements them with examples from various fields, including economics, education, medicine, politics, physics, and engineering. It is the hope that this short review comes in handy for new and interested readers with little knowledge of causality and causal inference.

Previous work has shown the potential of deep learning to predict renal obstruction using kidney ultrasound images. However, these image-based classifiers have been trained with the goal of single-visit inference in mind. We compare methods from video action recognition (i.e. convolutional pooling, LSTM, TSM) to adapt single-visit convolutional models to handle multiple visit inference. We demonstrate that incorporating images from a patient's past hospital visits provides only a small benefit for the prediction of obstructive hydronephrosis. Therefore, inclusion of prior ultrasounds is beneficial, but prediction based on the latest ultrasound is sufficient for patient risk stratification.

This paper considers a combination of actuation tendons and measurement strings to achieve accurate shape sensing and direct kinematics of continuum robots. Assuming general string routing, a methodical Lie group formulation for the shape sensing of these robots is presented. The shape kinematics is expressed using arc-length-dependent curvature distributions parameterized by modal functions, and the Magnus expansion for Lie group integration is used to express the shape as a product of exponentials. The tendon and string length kinematic constraints are solved for the modal coefficients and the configuration space and body Jacobian are derived. The noise amplification index for the shape reconstruction problem is defined and used for optimizing the string/tendon routing paths, and a planar simulation study shows the minimal number of strings/tendons needed for accurate shape reconstruction. A torsionally stiff continuum segment is used for experimental evaluation, demonstrating mean (maximal) end-effector absolute position error of less than 2% (5%) of total length. Finally, a simulation study of a torsionally compliant segment demonstrates the approach for general deflections and string routings. We believe that the methods of this paper can benefit the design process, sensing and control of continuum and soft robots.

We introduce camouflaged data poisoning attacks, a new attack vector that arises in the context of machine unlearning and other settings when model retraining may be induced. An adversary first adds a few carefully crafted points to the training dataset such that the impact on the model's predictions is minimal. The adversary subsequently triggers a request to remove a subset of the introduced points at which point the attack is unleashed and the model's predictions are negatively affected. In particular, we consider clean-label targeted attacks (in which the goal is to cause the model to misclassify a specific test point) on datasets including CIFAR-10, Imagenette, and Imagewoof. This attack is realized by constructing camouflage datapoints that mask the effect of a poisoned dataset.

Language models (LMs) often generate incoherent outputs: they refer to events and entity states that are incompatible with the state of the world described in their inputs. We introduce SituationSupervision, a family of approaches for improving coherence in LMs by training them to construct and condition on explicit representations of entities and their states. SituationSupervision has two components: an auxiliary situation modeling task that trains models to predict state representations in context, and a latent state inference procedure that imputes these states from partially annotated training data. SituationSupervision can be applied to both fine-tuning (by supervising LMs to encode state variables in their hidden representations) and prompting (by inducing LMs to interleave textual descriptions of entity states with output text). In both cases, SituationSupervision requires only a small number of state annotations to produce major coherence improvements (between 4-11%), showing that standard LMs can be sample-efficiently trained to model not just language but the situations it describes.

Convolutional Neural Networks (CNN) have shown promising results for displacement estimation in UltraSound Elastography (USE). Many modifications have been proposed to improve the displacement estimation of CNNs for USE in the axial direction. However, the lateral strain, which is essential in several downstream tasks such as the inverse problem of elasticity imaging, remains a challenge. The lateral strain estimation is complicated since the motion and the sampling frequency in this direction are substantially lower than the axial one, and a lack of carrier signal in this direction. In computer vision applications, the axial and the lateral motions are independent. In contrast, the tissue motion pattern in USE is governed by laws of physics which link the axial and lateral displacements. In this paper, inspired by Hooke's law, we first propose Physically Inspired ConsTraint for Unsupervised Regularized Elastography (PICTURE), where we impose a constraint on the Effective Poisson's ratio (EPR) to improve the lateral strain estimation. In the next step, we propose self-supervised PICTURE (sPICTURE) to further enhance the strain image estimation. Extensive experiments on simulation, experimental phantom and in vivo data demonstrate that the proposed methods estimate accurate axial and lateral strain maps.