没有标签的预处理分子表示模型是各种应用的基础。常规方法主要是处理2D分子图，并仅专注于2D任务，使其预验证的模型无法表征3D几何形状，因此对于下游3D任务有缺陷。在这项工作中，我们从完整而新颖的意义上处理了3D分子预处理。特别是，我们首先提议采用基于能量的模型作为预处理的骨干，该模型具有实现3D空间对称性的优点。然后，我们为力预测开发了节点级预处理损失，在此过程中，我们进一步利用了Riemann-Gaussian分布，以确保损失为E（3） - 不变，从而实现了更多的稳健性。此外，还利用了图形噪声量表预测任务，以进一步促进最终的性能。我们评估了从两个具有挑战性的3D基准：MD17和QM9的大规模3D数据集GEOM-QM9预测的模型。实验结果支持我们方法对当前最新预处理方法的更好疗效，并验证我们设计的有效性。

诚然，图形卷积网络（GCN）在图形数据集（例如社交网络，引文网络等）上取得了出色的结果。但是，通过梯度下降，使用数千次迭代来优化这些框架中的SoftMax作为决策层。此外，由于忽略了图节点的内部分布，决策层可能会导致半监督学习中的性能不令人满意，而标签支持较少。为了解决引用的问题，我们提出了一个新颖的图形模型，该模型具有用于图挖掘的非梯度决策层。首先，流形学习与标签局部结构保存统一，以捕获节点的拓扑信息。此外，由于非梯度特性，封闭式解决方案被用作GCN的决策层。特别是，为该图模型设计了一种联合优化方法，该方法极大地加速了模型的收敛性。最后，广泛的实验表明，与当前模型相比，所提出的模型已经达到了最先进的性能。

We aim to bridge the gap between our common-sense few-sample human learning and large-data machine learning. We derive a theory of human-like few-shot learning from von-Neuman-Landauer's principle. modelling human learning is difficult as how people learn varies from one to another. Under commonly accepted definitions, we prove that all human or animal few-shot learning, and major models including Free Energy Principle and Bayesian Program Learning that model such learning, approximate our theory, under Church-Turing thesis. We find that deep generative model like variational autoencoder (VAE) can be used to approximate our theory and perform significantly better than baseline models including deep neural networks, for image recognition, low resource language processing, and character recognition.

Interview has been regarded as one of the most crucial step for recruitment. To fully prepare for the interview with the recruiters, job seekers usually practice with mock interviews between each other. However, such a mock interview with peers is generally far away from the real interview experience: the mock interviewers are not guaranteed to be professional and are not likely to behave like a real interviewer. Due to the rapid growth of online recruitment in recent years, recruiters tend to have online interviews, which makes it possible to collect real interview data from real interviewers. In this paper, we propose a novel application named EZInterviewer, which aims to learn from the online interview data and provides mock interview services to the job seekers. The task is challenging in two ways: (1) the interview data are now available but still of low-resource; (2) to generate meaningful and relevant interview dialogs requires thorough understanding of both resumes and job descriptions. To address the low-resource challenge, EZInterviewer is trained on a very small set of interview dialogs. The key idea is to reduce the number of parameters that rely on interview dialogs by disentangling the knowledge selector and dialog generator so that most parameters can be trained with ungrounded dialogs as well as the resume data that are not low-resource. Evaluation results on a real-world job interview dialog dataset indicate that we achieve promising results to generate mock interviews. With the help of EZInterviewer, we hope to make mock interview practice become easier for job seekers.

Dynamic treatment regimes assign personalized treatments to patients sequentially over time based on their baseline information and time-varying covariates. In mobile health applications, these covariates are typically collected at different frequencies over a long time horizon. In this paper, we propose a deep spectral Q-learning algorithm, which integrates principal component analysis (PCA) with deep Q-learning to handle the mixed frequency data. In theory, we prove that the mean return under the estimated optimal policy converges to that under the optimal one and establish its rate of convergence. The usefulness of our proposal is further illustrated via simulations and an application to a diabetes dataset.

Nowadays, time-stamped web documents related to a general news query floods spread throughout the Internet, and timeline summarization targets concisely summarizing the evolution trajectory of events along the timeline. Unlike traditional document summarization, timeline summarization needs to model the time series information of the input events and summarize important events in chronological order. To tackle this challenge, in this paper, we propose a Unified Timeline Summarizer (UTS) that can generate abstractive and extractive timeline summaries in time order. Concretely, in the encoder part, we propose a graph-based event encoder that relates multiple events according to their content dependency and learns a global representation of each event. In the decoder part, to ensure the chronological order of the abstractive summary, we propose to extract the feature of event-level attention in its generation process with sequential information remained and use it to simulate the evolutionary attention of the ground truth summary. The event-level attention can also be used to assist in extracting summary, where the extracted summary also comes in time sequence. We augment the previous Chinese large-scale timeline summarization dataset and collect a new English timeline dataset. Extensive experiments conducted on these datasets and on the out-of-domain Timeline 17 dataset show that UTS achieves state-of-the-art performance in terms of both automatic and human evaluations.

Nearest-Neighbor (NN) classification has been proven as a simple and effective approach for few-shot learning. The query data can be classified efficiently by finding the nearest support class based on features extracted by pretrained deep models. However, NN-based methods are sensitive to the data distribution and may produce false prediction if the samples in the support set happen to lie around the distribution boundary of different classes. To solve this issue, we present P3DC-Shot, an improved nearest-neighbor based few-shot classification method empowered by prior-driven data calibration. Inspired by the distribution calibration technique which utilizes the distribution or statistics of the base classes to calibrate the data for few-shot tasks, we propose a novel discrete data calibration operation which is more suitable for NN-based few-shot classification. Specifically, we treat the prototypes representing each base class as priors and calibrate each support data based on its similarity to different base prototypes. Then, we perform NN classification using these discretely calibrated support data. Results from extensive experiments on various datasets show our efficient non-learning based method can outperform or at least comparable to SOTA methods which need additional learning steps.

Embedding words in vector space is a fundamental first step in state-of-the-art natural language processing (NLP). Typical NLP solutions employ pre-defined vector representations to improve generalization by co-locating similar words in vector space. For instance, Word2Vec is a self-supervised predictive model that captures the context of words using a neural network. Similarly, GLoVe is a popular unsupervised model incorporating corpus-wide word co-occurrence statistics. Such word embedding has significantly boosted important NLP tasks, including sentiment analysis, document classification, and machine translation. However, the embeddings are dense floating-point vectors, making them expensive to compute and difficult to interpret. In this paper, we instead propose to represent the semantics of words with a few defining words that are related using propositional logic. To produce such logical embeddings, we introduce a Tsetlin Machine-based autoencoder that learns logical clauses self-supervised. The clauses consist of contextual words like "black," "cup," and "hot" to define other words like "coffee," thus being human-understandable. We evaluate our embedding approach on several intrinsic and extrinsic benchmarks, outperforming GLoVe on six classification tasks. Furthermore, we investigate the interpretability of our embedding using the logical representations acquired during training. We also visualize word clusters in vector space, demonstrating how our logical embedding co-locate similar words.

Non-line-of-sight (NLOS) imaging aims to reconstruct the three-dimensional hidden scenes from the data measured in the line-of-sight, which uses photon time-of-flight information encoded in light after multiple diffuse reflections. The under-sampled scanning data can facilitate fast imaging. However, the resulting reconstruction problem becomes a serious ill-posed inverse problem, the solution of which is of high possibility to be degraded due to noises and distortions. In this paper, we propose two novel NLOS reconstruction models based on curvature regularization, i.e., the object-domain curvature regularization model and the dual (i.e., signal and object)-domain curvature regularization model. Fast numerical optimization algorithms are developed relying on the alternating direction method of multipliers (ADMM) with the backtracking stepsize rule, which are further accelerated by GPU implementation. We evaluate the proposed algorithms on both synthetic and real datasets, which achieve state-of-the-art performance, especially in the compressed sensing setting. All our codes and data are available at https://github.com/Duanlab123/CurvNLOS.

In this paper, we present a novel visual SLAM and long-term localization benchmark for autonomous driving in challenging conditions based on the large-scale 4Seasons dataset. The proposed benchmark provides drastic appearance variations caused by seasonal changes and diverse weather and illumination conditions. While significant progress has been made in advancing visual SLAM on small-scale datasets with similar conditions, there is still a lack of unified benchmarks representative of real-world scenarios for autonomous driving. We introduce a new unified benchmark for jointly evaluating visual odometry, global place recognition, and map-based visual localization performance which is crucial to successfully enable autonomous driving in any condition. The data has been collected for more than one year, resulting in more than 300 km of recordings in nine different environments ranging from a multi-level parking garage to urban (including tunnels) to countryside and highway. We provide globally consistent reference poses with up to centimeter-level accuracy obtained from the fusion of direct stereo-inertial odometry with RTK GNSS. We evaluate the performance of several state-of-the-art visual odometry and visual localization baseline approaches on the benchmark and analyze their properties. The experimental results provide new insights into current approaches and show promising potential for future research. Our benchmark and evaluation protocols will be available at https://www.4seasons-dataset.com/.