Learning the underlying distribution of molecular graphs and generating high-fidelity samples is a fundamental research problem in drug discovery and material science. However, accurately modeling distribution and rapidly generating novel molecular graphs remain crucial and challenging goals. To accomplish these goals, we propose a novel Conditional Diffusion model based on discrete Graph Structures (CDGS) for molecular graph generation. Specifically, we construct a forward graph diffusion process on both graph structures and inherent features through stochastic differential equations (SDE) and derive discrete graph structures as the condition for reverse generative processes. We present a specialized hybrid graph noise prediction model that extracts the global context and the local node-edge dependency from intermediate graph states. We further utilize ordinary differential equation (ODE) solvers for efficient graph sampling, based on the semi-linear structure of the probability flow ODE. Experiments on diverse datasets validate the effectiveness of our framework. Particularly, the proposed method still generates high-quality molecular graphs in a limited number of steps.

Graph generative models have broad applications in biology, chemistry and social science. However, modelling and understanding the generative process of graphs is challenging due to the discrete and high-dimensional nature of graphs, as well as permutation invariance to node orderings in underlying graph distributions. Current leading autoregressive models fail to capture the permutation invariance nature of graphs for the reliance on generation ordering and have high time complexity. Here, we propose a continuous-time generative diffusion process for permutation invariant graph generation to mitigate these issues. Specifically, we first construct a forward diffusion process defined by a stochastic differential equation (SDE), which smoothly converts graphs within the complex distribution to random graphs that follow a known edge probability. Solving the corresponding reverse-time SDE, graphs can be generated from newly sampled random graphs. To facilitate the reverse-time SDE, we newly design a position-enhanced graph score network, capturing the evolving structure and position information from perturbed graphs for permutation equivariant score estimation. Under the evaluation of comprehensive metrics, our proposed generative diffusion process achieves competitive performance in graph distribution learning. Experimental results also show that GraphGDP can generate high-quality graphs in only 24 function evaluations, much faster than previous autoregressive models.

深层神经网络预测交通需求已引起了学术界和行业社会的广泛兴趣。其中，成对来源点（OD）需求预测是一个有价值但具有挑战性的问题：（i）大量可能的OD对，（ii）空间依赖性的内在性和（iii）交通的复杂性状态。为了解决上述问题，本文提出了一种连续的时间和多级动态图表表示方法，用于原始用途需求预测（CMOD）。首先，构建了一个连续的动态图表示学习框架，该框架维护每个流量节点（地铁站或出租车区）的动态状态向量。国家向量保留历史交易信息，并根据最近发生的交易不断更新。其次，提出了多层结构学习模块，以模拟站点级节点的空间依赖性。它不仅可以从数据自适应地利用节点之间的关系，还可以通过集群级别和区域级虚拟节点共享消息和表示形式。最后，跨级融合模块旨在集成多级记忆并为最终预测生成综合节点表示。在北京地铁和纽约出租车的两个现实世界数据集上进行了广泛的实验，结果证明了我们的模型与最先进的方法相比。

Graph Neural Networks (GNNs) have been widely applied in the semi-supervised node classification task, where a key point lies in how to sufficiently leverage the limited but valuable label information. Most of the classical GNNs solely use the known labels for computing the classification loss at the output. In recent years, several methods have been designed to additionally utilize the labels at the input. One part of the methods augment the node features via concatenating or adding them with the one-hot encodings of labels, while other methods optimize the graph structure by assuming neighboring nodes tend to have the same label. To bring into full play the rich information of labels, in this paper, we present a label-enhanced learning framework for GNNs, which first models each label as a virtual center for intra-class nodes and then jointly learns the representations of both nodes and labels. Our approach could not only smooth the representations of nodes belonging to the same class, but also explicitly encode the label semantics into the learning process of GNNs. Moreover, a training node selection technique is provided to eliminate the potential label leakage issue and guarantee the model generalization ability. Finally, an adaptive self-training strategy is proposed to iteratively enlarge the training set with more reliable pseudo labels and distinguish the importance of each pseudo-labeled node during the model training process. Experimental results on both real-world and synthetic datasets demonstrate our approach can not only consistently outperform the state-of-the-arts, but also effectively smooth the representations of intra-class nodes.

给定一系列集合，其中每个集合与时间戳关联并包含任意数量的元素，时间集的任务预测旨在预测后续集合中的元素。先前对时间集预测的研究主要通过从自己的序列中学习来捕获每个用户的进化偏好。尽管有见地，但我们认为：1）不同用户序列中潜在的协作信号是必不可少的，但尚未被利用； 2）用户还倾向于显示固定的偏好，而现有方法未能考虑。为此，我们提出了一个集成的学习框架，以对时间集预测的用户的进化和固定偏好进行建模，该预测首先通过按时间顺序排列所有用户群的交互来构建通用序列，然后在每个用户集中学习相互作用。特别是，对于每个用户集的交互，我们首先设计一个进化用户偏好建模组件，以跟踪用户的时间不断发展的偏好，并在不同用户之间利用潜在的协作信号。该组件维护一个存储库来存储相关用户和元素的记忆，并根据当前编码的消息和过去的记忆不断更新其记忆。然后，我们设计了一个固定的用户偏好模型模块，以根据历史序列来发现每个用户的个性化特征，该模块从双重角度自适应地汇总了以前相互作用的元素，并在用户和元素的嵌入方式的指导下。最后，我们开发了一种设定批次算法来提高模型效率，该算法可以提前创建时间一致的批次，并平均实现3.5倍的训练速度。现实世界数据集的实验证明了我们方法的有效性和良好的解释性。

Different people speak with diverse personalized speaking styles. Although existing one-shot talking head methods have made significant progress in lip sync, natural facial expressions, and stable head motions, they still cannot generate diverse speaking styles in the final talking head videos. To tackle this problem, we propose a one-shot style-controllable talking face generation framework. In a nutshell, we aim to attain a speaking style from an arbitrary reference speaking video and then drive the one-shot portrait to speak with the reference speaking style and another piece of audio. Specifically, we first develop a style encoder to extract dynamic facial motion patterns of a style reference video and then encode them into a style code. Afterward, we introduce a style-controllable decoder to synthesize stylized facial animations from the speech content and style code. In order to integrate the reference speaking style into generated videos, we design a style-aware adaptive transformer, which enables the encoded style code to adjust the weights of the feed-forward layers accordingly. Thanks to the style-aware adaptation mechanism, the reference speaking style can be better embedded into synthesized videos during decoding. Extensive experiments demonstrate that our method is capable of generating talking head videos with diverse speaking styles from only one portrait image and an audio clip while achieving authentic visual effects. Project Page: https://github.com/FuxiVirtualHuman/styletalk.

Despite some successful applications of goal-driven navigation, existing deep reinforcement learning-based approaches notoriously suffers from poor data efficiency issue. One of the reasons is that the goal information is decoupled from the perception module and directly introduced as a condition of decision-making, resulting in the goal-irrelevant features of the scene representation playing an adversary role during the learning process. In light of this, we present a novel Goal-guided Transformer-enabled reinforcement learning (GTRL) approach by considering the physical goal states as an input of the scene encoder for guiding the scene representation to couple with the goal information and realizing efficient autonomous navigation. More specifically, we propose a novel variant of the Vision Transformer as the backbone of the perception system, namely Goal-guided Transformer (GoT), and pre-train it with expert priors to boost the data efficiency. Subsequently, a reinforcement learning algorithm is instantiated for the decision-making system, taking the goal-oriented scene representation from the GoT as the input and generating decision commands. As a result, our approach motivates the scene representation to concentrate mainly on goal-relevant features, which substantially enhances the data efficiency of the DRL learning process, leading to superior navigation performance. Both simulation and real-world experimental results manifest the superiority of our approach in terms of data efficiency, performance, robustness, and sim-to-real generalization, compared with other state-of-art baselines. Demonstration videos are available at \colorb{https://youtu.be/93LGlGvaN0c.

Deep neural networks (DNNs) are found to be vulnerable to adversarial attacks, and various methods have been proposed for the defense. Among these methods, adversarial training has been drawing increasing attention because of its simplicity and effectiveness. However, the performance of the adversarial training is greatly limited by the architectures of target DNNs, which often makes the resulting DNNs with poor accuracy and unsatisfactory robustness. To address this problem, we propose DSARA to automatically search for the neural architectures that are accurate and robust after adversarial training. In particular, we design a novel cell-based search space specially for adversarial training, which improves the accuracy and the robustness upper bound of the searched architectures by carefully designing the placement of the cells and the proportional relationship of the filter numbers. Then we propose a two-stage search strategy to search for both accurate and robust neural architectures. At the first stage, the architecture parameters are optimized to minimize the adversarial loss, which makes full use of the effectiveness of the adversarial training in enhancing the robustness. At the second stage, the architecture parameters are optimized to minimize both the natural loss and the adversarial loss utilizing the proposed multi-objective adversarial training method, so that the searched neural architectures are both accurate and robust. We evaluate the proposed algorithm under natural data and various adversarial attacks, which reveals the superiority of the proposed method in terms of both accurate and robust architectures. We also conclude that accurate and robust neural architectures tend to deploy very different structures near the input and the output, which has great practical significance on both hand-crafting and automatically designing of accurate and robust neural architectures.

A crucial issue of current text generation models is that they often uncontrollably generate factually inconsistent text with respective of their inputs. Limited by the lack of annotated data, existing works in evaluating factual consistency directly transfer the reasoning ability of models trained on other data-rich upstream tasks like question answering (QA) and natural language inference (NLI) without any further adaptation. As a result, they perform poorly on the real generated text and are biased heavily by their single-source upstream tasks. To alleviate this problem, we propose a weakly supervised framework that aggregates multiple resources to train a precise and efficient factual metric, namely WeCheck. WeCheck first utilizes a generative model to accurately label a real generated sample by aggregating its weak labels, which are inferred from multiple resources. Then, we train the target metric model with the weak supervision while taking noises into consideration. Comprehensive experiments on a variety of tasks demonstrate the strong performance of WeCheck, which achieves a 3.4\% absolute improvement over previous state-of-the-art methods on TRUE benchmark on average.

Answering complex logical queries on incomplete knowledge graphs is a challenging task, and has been widely studied. Embedding-based methods require training on complex queries, and cannot generalize well to out-of-distribution query structures. Recent work frames this task as an end-to-end optimization problem, and it only requires a pretrained link predictor. However, due to the exponentially large combinatorial search space, the optimal solution can only be approximated, limiting the final accuracy. In this work, we propose QTO (Query Tree Optimization) that can efficiently find the exact optimal solution. QTO finds the optimal solution by a forward-backward propagation on the tree-like computation graph, i.e., query tree. In particular, QTO utilizes the independence encoded in the query tree to reduce the search space, where only local computations are involved during the optimization procedure. Experiments on 3 datasets show that QTO obtains state-of-the-art performance on complex query answering, outperforming previous best results by an average of 22%. Moreover, QTO can interpret the intermediate solutions for each of the one-hop atoms in the query with over 90% accuracy.