In the last two decades we are witnessing a huge increase of valuable big data structured in the form of graphs or networks. To apply traditional machine learning and data analytic techniques to such data it is necessary to transform graphs into vector-based representations that preserve the most essential structural properties of graphs. For this purpose, a large number of graph embedding methods have been proposed in the literature. Most of them produce general-purpose embeddings suitable for a variety of applications such as node clustering, node classification, graph visualisation and link prediction. In this paper, we propose two novel graph embedding algorithms based on random walks that are specifically designed for the node classification problem. Random walk sampling strategies of the proposed algorithms have been designed to pay special attention to hubs -- high-degree nodes that have the most critical role for the overall connectedness in large-scale graphs. The proposed methods are experimentally evaluated by analyzing the classification performance of three classification algorithms trained on embeddings of real-world networks. The obtained results indicate that our methods considerably improve the predictive power of examined classifiers compared to currently the most popular random walk method for generating general-purpose graph embeddings (node2vec).

While showing impressive performance on various kinds of learning tasks, it is yet unclear whether deep learning models have the ability to robustly tackle reasoning tasks. than by learning the underlying reasoning process that is actually required to solve the tasks. Measuring the robustness of reasoning in machine learning models is challenging as one needs to provide a task that cannot be easily shortcut by exploiting spurious statistical correlations in the data, while operating on complex objects and constraints. reasoning task. To address this issue, we propose ChemAlgebra, a benchmark for measuring the reasoning capabilities of deep learning models through the prediction of stoichiometrically-balanced chemical reactions. ChemAlgebra requires manipulating sets of complex discrete objects -- molecules represented as formulas or graphs -- under algebraic constraints such as the mass preservation principle. We believe that ChemAlgebra can serve as a useful test bed for the next generation of machine reasoning models and as a promoter of their development.

Periodic graphs are graphs consisting of repetitive local structures, such as crystal nets and polygon mesh. Their generative modeling has great potential in real-world applications such as material design and graphics synthesis. Classical models either rely on domain-specific predefined generation principles (e.g., in crystal net design), or follow geometry-based prescribed rules. Recently, deep generative models has shown great promise in automatically generating general graphs. However, their advancement into periodic graphs have not been well explored due to several key challenges in 1) maintaining graph periodicity; 2) disentangling local and global patterns; and 3) efficiency in learning repetitive patterns. To address them, this paper proposes Periodical-Graph Disentangled Variational Auto-encoder (PGD-VAE), a new deep generative models for periodic graphs that can automatically learn, disentangle, and generate local and global graph patterns. Specifically, we develop a new periodic graph encoder consisting of global-pattern encoder and local-pattern encoder that ensures to disentangle the representation into global and local semantics. We then propose a new periodic graph decoder consisting of local structure decoder, neighborhood decoder, and global structure decoder, as well as the assembler of their outputs that guarantees periodicity. Moreover, we design a new model learning objective that helps ensure the invariance of local-semantic representations for the graphs with the same local structure. Comprehensive experimental evaluations have been conducted to demonstrate the effectiveness of the proposed method. The code of proposed PGD-VAE is availabe at https://github.com/shi-yu-wang/PGD-VAE.

Designing and generating new data under targeted properties has been attracting various critical applications such as molecule design, image editing and speech synthesis. Traditional hand-crafted approaches heavily rely on expertise experience and intensive human efforts, yet still suffer from the insufficiency of scientific knowledge and low throughput to support effective and efficient data generation. Recently, the advancement of deep learning induces expressive methods that can learn the underlying representation and properties of data. Such capability provides new opportunities in figuring out the mutual relationship between the structural patterns and functional properties of the data and leveraging such relationship to generate structural data given the desired properties. This article provides a systematic review of this promising research area, commonly known as controllable deep data generation. Firstly, the potential challenges are raised and preliminaries are provided. Then the controllable deep data generation is formally defined, a taxonomy on various techniques is proposed and the evaluation metrics in this specific domain are summarized. After that, exciting applications of controllable deep data generation are introduced and existing works are experimentally analyzed and compared. Finally, the promising future directions of controllable deep data generation are highlighted and five potential challenges are identified.

How does your brain innovate? How does the human brain learn to innovate? The Thousand Brain theory, proposed by Silicon Valley innovator-turned-scientist Jeff Hawkins, is the first proposal to explain how the brain functions at the cellular level. This theory has direct, important, unexpected implications for how people learn to innovate, and therefore for how teachers, coaches, managers, and other professionals teach innovation. This article provides a summary of Jeff's conclusions.

Is Real AI Superintelligence the Fundamental Solution of Human Problems? RAIS is like a scientific modelling makes a particular part or feature of the world to automatically understand, define, quantify, visualize, or simulate by referencing to its encoded/programmed world's data/information/knowledge base. The RAIS is to run the Master Algorithm of Reality and Mentality as Descriptive, Deductive, Intuitive, Inductive, Exploratory, Explainable, Predictive and Prescriptive (DDIIEEPP) Platform. In all, the RAI program implies radically innovative approaches and paradigmatic shifts in fundamental knowledge fields and advanced technology domains, as reality and mentality, causality, science, technology and statistics, AI and ML, data and intelligence, information and knowledge, AI software and hardware, cyberspace and intelligent robotics. The RAIS Platform could compute the real world as a whole and in parts [e.g., the causal nexus of various human domains, such as fire technology and human civilizations; globalization and political power; climate change and consumption; economic growth and ecological destruction; future economy, unemployment and global pandemic; wealth and corruption, perspectives on the world's future, etc.].

The robotics community has seen an exponential growth in the level of complexity of the theoretical tools presented for the modeling of soft robotics devices. Different solutions have been presented to overcome the difficulties related to the modeling of soft robots, often leveraging on other scientific disciplines, such as continuum mechanics, computational mechanics and computer graphics. These theoretical and computational foundations are often taken for granted and this leads to an intricate literature that, consequently, has rarely been the subject of a complete review. For the first time, we present here a structured overview of all the approaches proposed so far to model soft robots. The chosen classification, which is based on their theoretical and numerical grounds, allows us to provide a critical analysis about their uses and applicability. This will enable robotics researchers to learn the basics of these modeling techniques and their associated numerical methods, but also to have a critical perspective on their uses.

Fostered by novel analytical techniques, digitalization and automation, modern bioprocess development provides high amounts of heterogeneous experimental data, containing valuable process information. In this context, data-driven methods like machine learning (ML) approaches have a high potential to rationally explore large design spaces while exploiting experimental facilities most efficiently. The aim of this review is to demonstrate how ML methods have been applied so far in bioprocess development, especially in strain engineering and selection, bioprocess optimization, scale-up, monitoring and control of bioprocesses. For each topic, we will highlight successful application cases, current challenges and point out domains that can potentially benefit from technology transfer and further progress in the field of ML.

Graphs are used widely to model complex systems, and detecting anomalies in a graph is an important task in the analysis of complex systems. Graph anomalies are patterns in a graph that do not conform to normal patterns expected of the attributes and/or structures of the graph. In recent years, graph neural networks (GNNs) have been studied extensively and have successfully performed difficult machine learning tasks in node classification, link prediction, and graph classification thanks to the highly expressive capability via message passing in effectively learning graph representations. To solve the graph anomaly detection problem, GNN-based methods leverage information about the graph attributes (or features) and/or structures to learn to score anomalies appropriately. In this survey, we review the recent advances made in detecting graph anomalies using GNN models. Specifically, we summarize GNN-based methods according to the graph type (i.e., static and dynamic), the anomaly type (i.e., node, edge, subgraph, and whole graph), and the network architecture (e.g., graph autoencoder, graph convolutional network). To the best of our knowledge, this survey is the first comprehensive review of graph anomaly detection methods based on GNNs.

We introduce DocSCAN, a completely unsupervised text classification approach using Semantic Clustering by Adopting Nearest-Neighbors (SCAN). For each document, we obtain semantically informative vectors from a large pre-trained language model. Similar documents have proximate vectors, so neighbors in the representation space tend to share topic labels. Our learnable clustering approach uses pairs of neighboring datapoints as a weak learning signal. The proposed approach learns to assign classes to the whole dataset without provided ground-truth labels. On five topic classification benchmarks, we improve on various unsupervised baselines by a large margin. In datasets with relatively few and balanced outcome classes, DocSCAN approaches the performance of supervised classification. The method fails for other types of classification, such as sentiment analysis, pointing to important conceptual and practical differences between classifying images and texts.