在半监督的学习领域中，作为GNN的变体模型，图形卷积网络（GCN）通过将卷积引入GNN来实现非欧盟数据的有希望的结果。但是，GCN及其变体模型无法安全地使用风险未标记数据的信息，这将降低半监督学习的性能。因此，我们提出了一个安全的GCN框架（SAFE-GCN），以提高学习绩效。在Safe-GCN中，我们设计了一个迭代过程来标记未标记的数据。在每次迭代中，学会了GCN及其监督版本（S-GCN），以高信任地找到未标记的数据。然后将高信心的未标记数据及其伪标签添加到标签集中。最后，两者都添加了未标记的数据和标记的数据来训练S-GCN，该S-GCN可以安全地探索风险未标记的数据，并可以安全使用大量未标记的数据。在三个众所周知的引用网络数据集上评估了安全性GCN的性能，并且获得的结果证明了该框架对几种基于图的半监督学习方法的有效性。

电动汽车的蓬勃发展需要有效的电池拆卸，以使回收环境友好。目前，由于非结构化的环境和高度不确定性，电池拆卸仍然主要由人类（可能是由机器人的帮助）完成的。设计自动解决方案以提高工作效率并降低人类在高压和有毒环境中的风险是非常理想的。本文提出了一种新型的神经肯定方法，该方法增强了传统的变异自动编码器（VAE）模型，以根据原始感觉输入及其关系来学习符号运算符。符号操作员包括一个概率状态符号接地模型和一个状态过渡矩阵，用于预测每个执行后的状态，以实现自主任务和运动计划。最后，通过测试结果验证了该方法的可行性。

开发深度神经网络以生成3D场景是神经综合的基本问题，其立即应用于架构CAD，计算机图形，以及生成虚拟机器人训练环境。这项任务是具有挑战性的，因为3D场景呈现不同的模式，从连续的模式等等，例如对象尺寸和成对对之间的相对姿势，以离散模式，例如具有对称关系的对象的发生和共发生。本文介绍了一种新型神经场景综合方法，可以捕获3D场景的不同特征模式。我们的方法结合了神经网络和传统场景合成方法的强度。我们使用从训练数据中学到的参数上的分布，这提供了对象属性和相对属性的不确定性，以规范前馈神经模型的输出。此外，我们的方法不仅仅是预测场景布局，而不是预测场景布局。该方法允许我们利用预测属性之间的底层一致性约束来修剪不可行的预测。实验结果表明，我们的方法显着优于现有方法。生成的3D场景在保留连续和离散特征模式的同时忠实地插入训练数据。

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.

Datasets serve as crucial training resources and model performance trackers. However, existing datasets have exposed a plethora of problems, inducing biased models and unreliable evaluation results. In this paper, we propose a model-agnostic dataset evaluation framework for automatic dataset quality evaluation. We seek the statistical properties of the datasets and address three fundamental dimensions: reliability, difficulty, and validity, following a classical testing theory. Taking the Named Entity Recognition (NER) datasets as a case study, we introduce $9$ statistical metrics for a statistical dataset evaluation framework. Experimental results and human evaluation validate that our evaluation framework effectively assesses various aspects of the dataset quality. Furthermore, we study how the dataset scores on our statistical metrics affect the model performance, and appeal for dataset quality evaluation or targeted dataset improvement before training or testing models.

Semantic Change Detection (SCD) refers to the task of simultaneously extracting the changed areas and the semantic categories (before and after the changes) in Remote Sensing Images (RSIs). This is more meaningful than Binary Change Detection (BCD) since it enables detailed change analysis in the observed areas. Previous works established triple-branch Convolutional Neural Network (CNN) architectures as the paradigm for SCD. However, it remains challenging to exploit semantic information with a limited amount of change samples. In this work, we investigate to jointly consider the spatio-temporal dependencies to improve the accuracy of SCD. First, we propose a SCanFormer (Semantic Change Transformer) to explicitly model the 'from-to' semantic transitions between the bi-temporal RSIs. Then, we introduce a semantic learning scheme to leverage the spatio-temporal constraints, which are coherent to the SCD task, to guide the learning of semantic changes. The resulting network (ScanNet) significantly outperforms the baseline method in terms of both detection of critical semantic changes and semantic consistency in the obtained bi-temporal results. It achieves the SOTA accuracy on two benchmark datasets for the SCD.

Solving partial differential equations is difficult. Recently proposed neural resolution-invariant models, despite their effectiveness and efficiency, usually require equispaced spatial points of data. However, sampling in spatial domain is sometimes inevitably non-equispaced in real-world systems, limiting their applicability. In this paper, we propose a Non-equispaced Fourier PDE Solver (\textsc{NFS}) with adaptive interpolation on resampled equispaced points and a variant of Fourier Neural Operators as its components. Experimental results on complex PDEs demonstrate its advantages in accuracy and efficiency. Compared with the spatially-equispaced benchmark methods, it achieves superior performance with $42.85\%$ improvements on MAE, and is able to handle non-equispaced data with a tiny loss of accuracy. Besides, to our best knowledge, \textsc{NFS} is the first ML-based method with mesh invariant inference ability to successfully model turbulent flows in non-equispaced scenarios, with a minor deviation of the error on unseen spatial points.

Transformer-based pre-trained models have become the de-facto solution for NLP tasks. Fine-tuning such pre-trained models for downstream tasks often requires tremendous amount of data that is both private and labeled. However, in reality: 1) such private data cannot be collected and is distributed across mobile devices, and 2) well-curated labeled data is scarce. To tackle those issues, we first define a data generator for federated few-shot learning tasks, which encompasses the quantity and distribution of scarce labeled data in a realistic setting. Then we propose AUG-FedPrompt, a prompt-based federated learning algorithm that carefully annotates abundant unlabeled data for data augmentation. AUG-FedPrompt can perform on par with full-set fine-tuning with very few initial labeled data.

Generating molecules that bind to specific proteins is an important but challenging task in drug discovery. Previous works usually generate atoms in an auto-regressive way, where element types and 3D coordinates of atoms are generated one by one. However, in real-world molecular systems, the interactions among atoms in an entire molecule are global, leading to the energy function pair-coupled among atoms. With such energy-based consideration, the modeling of probability should be based on joint distributions, rather than sequentially conditional ones. Thus, the unnatural sequentially auto-regressive modeling of molecule generation is likely to violate the physical rules, thus resulting in poor properties of the generated molecules. In this work, a generative diffusion model for molecular 3D structures based on target proteins as contextual constraints is established, at a full-atom level in a non-autoregressive way. Given a designated 3D protein binding site, our model learns the generative process that denoises both element types and 3D coordinates of an entire molecule, with an equivariant network. Experimentally, the proposed method shows competitive performance compared with prevailing works in terms of high affinity with proteins and appropriate molecule sizes as well as other drug properties such as drug-likeness of the generated molecules.

Current natural language processing (NLP) models such as BERT and RoBERTa have achieved high overall performance, but they often make systematic errors due to bias or certain difficult features to learn. Thus research on slice detection models (SDM) which automatically identifies underperforming groups of datapoints has gradually caught more attention, which aims at both understanding model behaviors and providing insights for future model training and designing. However, there is little systematic research on SDM and quantitative evaluation of its assessment for NLP models. Our paper fills this gap by proposing "Discover, Explanation, Improvement" framework that discovers coherent and underperforming groups of datapoints and unites datapoints of each slice under human-understandable concepts; it also provides comprehensive evaluation tasks and the corresponding quantitative metrics, which enable convenient comparison for future works. Results show that our framework can accurately select error-prone datapoints with informative semantic features that summarize error patterns, based on which it directly boosts model performance by an average of 2.85 points based on trained models without tuning any parameters across multiple datasets.