There is increasing adoption of artificial intelligence in drug discovery. However, existing works use machine learning to mainly utilize the chemical structures of molecules yet ignore the vast textual knowledge available in chemistry. Incorporating textual knowledge enables us to realize new drug design objectives, adapt to text-based instructions, and predict complex biological activities. We present a multi-modal molecule structure-text model, MoleculeSTM, by jointly learning molecule's chemical structures and textual descriptions via a contrastive learning strategy. To train MoleculeSTM, we construct the largest multi-modal dataset to date, namely PubChemSTM, with over 280K chemical structure-text pairs. To demonstrate the effectiveness and utility of MoleculeSTM, we design two challenging zero-shot tasks based on text instructions, including structure-text retrieval and molecule editing. MoleculeSTM possesses two main properties: open vocabulary and compositionality via natural language. In experiments, MoleculeSTM obtains the state-of-the-art generalization ability to novel biochemical concepts across various benchmarks.

通过生成模型生成具有特定化学和生物学特性的新分子已成为药物发现的有希望的方向。但是，现有的方法需要大型数据集进行广泛的培训/微调，在现实世界中通常无法使用。在这项工作中，我们提出了一个新的基于检索的框架，用于可控分子生成。我们使用一系列的示例分子，即（部分）满足设计标准的分子，以引导预先训练的生成模型转向满足给定设计标准的合成分子。我们设计了一种检索机制，该机制将示例分子与输入分子融合在一起，该分子受到一个新的自我监督目标训练，该目标可以预测输入分子的最近邻居。我们还提出了一个迭代改进过程，以动态更新生成的分子和检索数据库，以更好地泛化。我们的方法不可知生成模型，不需要特定于任务的微调。关于从简单设计标准到设计与SARS-COV-2主蛋白酶结合的铅化合物的具有挑战性的现实世界情景的各种任务，我们证明了我们的方法外推出了远远超出检索数据库，并且比检索数据库更高，并且比更高的性能和更广泛的适用性以前的方法。

The development of social media user stance detection and bot detection methods rely heavily on large-scale and high-quality benchmarks. However, in addition to low annotation quality, existing benchmarks generally have incomplete user relationships, suppressing graph-based account detection research. To address these issues, we propose a Multi-Relational Graph-Based Twitter Account Detection Benchmark (MGTAB), the first standardized graph-based benchmark for account detection. To our knowledge, MGTAB was built based on the largest original data in the field, with over 1.55 million users and 130 million tweets. MGTAB contains 10,199 expert-annotated users and 7 types of relationships, ensuring high-quality annotation and diversified relations. In MGTAB, we extracted the 20 user property features with the greatest information gain and user tweet features as the user features. In addition, we performed a thorough evaluation of MGTAB and other public datasets. Our experiments found that graph-based approaches are generally more effective than feature-based approaches and perform better when introducing multiple relations. By analyzing experiment results, we identify effective approaches for account detection and provide potential future research directions in this field. Our benchmark and standardized evaluation procedures are freely available at: https://github.com/GraphDetec/MGTAB.

Witnessing the impressive achievements of pre-training techniques on large-scale data in the field of computer vision and natural language processing, we wonder whether this idea could be adapted in a grab-and-go spirit, and mitigate the sample inefficiency problem for visuomotor driving. Given the highly dynamic and variant nature of the input, the visuomotor driving task inherently lacks view and translation invariance, and the visual input contains massive irrelevant information for decision making, resulting in predominant pre-training approaches from general vision less suitable for the autonomous driving task. To this end, we propose PPGeo (Policy Pre-training via Geometric modeling), an intuitive and straightforward fully self-supervised framework curated for the policy pretraining in visuomotor driving. We aim at learning policy representations as a powerful abstraction by modeling 3D geometric scenes on large-scale unlabeled and uncalibrated YouTube driving videos. The proposed PPGeo is performed in two stages to support effective self-supervised training. In the first stage, the geometric modeling framework generates pose and depth predictions simultaneously, with two consecutive frames as input. In the second stage, the visual encoder learns driving policy representation by predicting the future ego-motion and optimizing with the photometric error based on current visual observation only. As such, the pre-trained visual encoder is equipped with rich driving policy related representations and thereby competent for multiple visuomotor driving tasks. Extensive experiments covering a wide span of challenging scenarios have demonstrated the superiority of our proposed approach, where improvements range from 2% to even over 100% with very limited data. Code and models will be available at https://github.com/OpenDriveLab/PPGeo.

With the development of technology and sharing economy, Airbnb as a famous short-term rental platform, has become the first choice for many young people to select. The issue of Airbnb's pricing has always been a problem worth studying. While the previous studies achieve promising results, there are exists deficiencies to solve. Such as, (1) the feature attributes of rental are not rich enough; (2) the research on rental text information is not deep enough; (3) there are few studies on predicting the rental price combined with the point of interest(POI) around the house. To address the above challenges, we proposes a multi-source information embedding(MSIE) model to predict the rental price of Airbnb. Specifically, we first selects the statistical feature to embed the original rental data. Secondly, we generates the word feature vector and emotional score combination of three different text information to form the text feature embedding. Thirdly, we uses the points of interest(POI) around the rental house information generates a variety of spatial network graphs, and learns the embedding of the network to obtain the spatial feature embedding. Finally, this paper combines the three modules into multi source rental representations, and uses the constructed fully connected neural network to predict the price. The analysis of the experimental results shows the effectiveness of our proposed model.

In this paper, we investigate the possibility of the backward-differential-flow-like algorithm which starts from the minimum of convexification version of the polynomial. We apply the heat evolution convexification approach through Gaussian filtering, which is actually an accumulation version of Steklov's regularization. We generalize the fingerprint theory which was proposed in the theory of computer vision by A.L. Yuille and T. Poggio in 1980s, in particular their fingerprint trajectory equation, to characterize the evolution of minimizers across the scale. On the other hand, we propose the "seesaw" polynomials $p(x|s)$ and we find a seesaw differential equation $\frac{\partial p(x|s)}{\,ds}=-\frac{1}{p''(x)}$ to characterize the evolution of global minimizer $x^*(s)$ of $p(x|s)$ while varying $s$. Essentially, both the fingerprints $\mathcal{FP}_2$ and $\mathcal{FP}_3$ of $p(x)$, consisting of the zeros of $\frac{\partial^2 p(x,t)}{\partial x^2}$ and $\frac{\partial^3 p(x,t)}{\partial x^3}$, respectively, are independent of seesaw coefficient $s$, upon which we define the Confinement Zone and Escape Zone. Meanwhile, varying $s$ will monotonically condition the location of global minimizer of $p(x|s)$, and all these location form the Attainable Zone. Based on these concepts, we prove that the global minimizer $x^*$ of $p(x)$ can be inversely evolved from the global minimizer of its convexification polynomial $p(x,t_0)$ if and only if $x^*$ is included in the Escape Zone. In particular, we give detailed analysis for quartic and six degree polynomials.

Inferring missing links or detecting spurious ones based on observed graphs, known as link prediction, is a long-standing challenge in graph data analysis. With the recent advances in deep learning, graph neural networks have been used for link prediction and have achieved state-of-the-art performance. Nevertheless, existing methods developed for this purpose are typically discriminative, computing features of local subgraphs around two neighboring nodes and predicting potential links between them from the perspective of subgraph classification. In this formalism, the selection of enclosing subgraphs and heuristic structural features for subgraph classification significantly affects the performance of the methods. To overcome this limitation, this paper proposes a novel and radically different link prediction algorithm based on the network reconstruction theory, called GraphLP. Instead of sampling positive and negative links and heuristically computing the features of their enclosing subgraphs, GraphLP utilizes the feature learning ability of deep-learning models to automatically extract the structural patterns of graphs for link prediction under the assumption that real-world graphs are not locally isolated. Moreover, GraphLP explores high-order connectivity patterns to utilize the hierarchical organizational structures of graphs for link prediction. Our experimental results on all common benchmark datasets from different applications demonstrate that the proposed method consistently outperforms other state-of-the-art methods. Unlike the discriminative neural network models used for link prediction, GraphLP is generative, which provides a new paradigm for neural-network-based link prediction.

Learning policies from fixed offline datasets is a key challenge to scale up reinforcement learning (RL) algorithms towards practical applications. This is often because off-policy RL algorithms suffer from distributional shift, due to mismatch between dataset and the target policy, leading to high variance and over-estimation of value functions. In this work, we propose variance regularization for offline RL algorithms, using stationary distribution corrections. We show that by using Fenchel duality, we can avoid double sampling issues for computing the gradient of the variance regularizer. The proposed algorithm for offline variance regularization (OVAR) can be used to augment any existing offline policy optimization algorithms. We show that the regularizer leads to a lower bound to the offline policy optimization objective, which can help avoid over-estimation errors, and explains the benefits of our approach across a range of continuous control domains when compared to existing state-of-the-art algorithms.

Feature transformation for AI is an essential task to boost the effectiveness and interpretability of machine learning (ML). Feature transformation aims to transform original data to identify an optimal feature space that enhances the performances of a downstream ML model. Existing studies either combines preprocessing, feature selection, and generation skills to empirically transform data, or automate feature transformation by machine intelligence, such as reinforcement learning. However, existing studies suffer from: 1) high-dimensional non-discriminative feature space; 2) inability to represent complex situational states; 3) inefficiency in integrating local and global feature information. To fill the research gap, we formulate the feature transformation task as an iterative, nested process of feature generation and selection, where feature generation is to generate and add new features based on original features, and feature selection is to remove redundant features to control the size of feature space. Finally, we present extensive experiments and case studies to illustrate 24.7\% improvements in F1 scores compared with SOTAs and robustness in high-dimensional data.

Content ratings can enable audiences to determine the suitability of various media products. With the recent advent of fan fiction, the critical issue of fan fiction content ratings has emerged. Whether fan fiction content ratings are done voluntarily or required by regulation, there is the need to automate the content rating classification. The problem is to take fan fiction text and determine the appropriate content rating. Methods for other domains, such as online books, have been attempted though none have been applied to fan fiction. We propose natural language processing techniques, including traditional and deep learning methods, to automatically determine the content rating. We show that these methods produce poor accuracy results for multi-classification. We then demonstrate that treating the problem as a binary classification problem produces better accuracy. Finally, we believe and provide some evidence that the current approach of self-annotating has led to incorrect labels limiting classification results.