Retrosynthesis is the cornerstone of organic chemistry, providing chemists in material and drug manufacturing access to poorly available and brand-new molecules. Conventional rule-based or expert-based computer-aided synthesis has obvious limitations, such as high labor costs and limited search space. In recent years, dramatic breakthroughs driven by artificial intelligence have revolutionized retrosynthesis. Here we aim to present a comprehensive review of recent advances in AI-based retrosynthesis. For single-step and multi-step retrosynthesis both, we first list their goal and provide a thorough taxonomy of existing methods. Afterwards, we analyze these methods in terms of their mechanism and performance, and introduce popular evaluation metrics for them, in which we also provide a detailed comparison among representative methods on several public datasets. In the next part we introduce popular databases and established platforms for retrosynthesis. Finally, this review concludes with a discussion about promising research directions in this field.

Creating autonomous robots that can actively explore the environment, acquire knowledge and learn skills continuously is the ultimate achievement envisioned in cognitive and developmental robotics. Their learning processes should be based on interactions with their physical and social world in the manner of human learning and cognitive development. Based on this context, in this paper, we focus on the two concepts of world models and predictive coding. Recently, world models have attracted renewed attention as a topic of considerable interest in artificial intelligence. Cognitive systems learn world models to better predict future sensory observations and optimize their policies, i.e., controllers. Alternatively, in neuroscience, predictive coding proposes that the brain continuously predicts its inputs and adapts to model its own dynamics and control behavior in its environment. Both ideas may be considered as underpinning the cognitive development of robots and humans capable of continual or lifelong learning. Although many studies have been conducted on predictive coding in cognitive robotics and neurorobotics, the relationship between world model-based approaches in AI and predictive coding in robotics has rarely been discussed. Therefore, in this paper, we clarify the definitions, relationships, and status of current research on these topics, as well as missing pieces of world models and predictive coding in conjunction with crucially related concepts such as the free-energy principle and active inference in the context of cognitive and developmental robotics. Furthermore, we outline the frontiers and challenges involved in world models and predictive coding toward the further integration of AI and robotics, as well as the creation of robots with real cognitive and developmental capabilities in the future.

Blockchain, also coined as decentralized AI, has the potential to empower AI to be more trustworthy by creating a decentralized trust of privacy, security, and audibility. However, systematic studies on the design principle of blockchain as a trust engine for an integrated society of cyber-physical-social-system (CPSS) are still absent. In this article, we provide an initiative for seeking the design principle of blockchain for a better digital world. Using a hybrid method of qualitative and quantitative studies, we examine the past origin, the current development, and the future directions of blockchain design principles. We have three findings. First, the answer to whether blockchain lives up to its original design principle as a distributed database is controversial. Second, the current development of the blockchain community reveals a taxonomy of 7 categories, namely, privacy and security, scalability, decentralization, applicability, governance and regulation, system design, and cross-chain interoperability. Both research and practice are more centered around the first category of privacy and security and the fourth category of applicability. Future scholars, practitioners, and policy-makers have vast opportunities in other, much less exploited facets and the synthesis at the interface of multiple aspects. Finally, in counter-examples, we conclude that a synthetic solution that crosses discipline boundaries is necessary to close the gaps between the current design of blockchain and the design principle of a trust engine for a truly intelligent world.

Graph mining tasks arise from many different application domains, ranging from social networks, transportation to E-commerce, etc., which have been receiving great attention from the theoretical and algorithmic design communities in recent years, and there has been some pioneering work employing the research-rich Reinforcement Learning (RL) techniques to address graph data mining tasks. However, these graph mining methods and RL models are dispersed in different research areas, which makes it hard to compare them. In this survey, we provide a comprehensive overview of RL and graph mining methods and generalize these methods to Graph Reinforcement Learning (GRL) as a unified formulation. We further discuss the applications of GRL methods across various domains and summarize the method descriptions, open-source codes, and benchmark datasets of GRL methods. Furthermore, we propose important directions and challenges to be solved in the future. As far as we know, this is the latest work on a comprehensive survey of GRL, this work provides a global view and a learning resource for scholars. In addition, we create an online open-source for both interested scholars who want to enter this rapidly developing domain and experts who would like to compare GRL methods.

Humans have designed a range of tools to aid us in the creation of art, and they've evolved dramatically over time. The creative person's tool kit has recently grown with the addition of a formidable new tool: text-to-image generators powered by artificial intelligence. The possibilities of what this novel technology can be used to create are in many ways endless, but that wide range of potential comes at a cost. While some images -- whether cartoon-like doodles or highly realistic scenes that resemble real photographs -- may be creative or inspiring, others could in some cases be harmful or dangerous. When a user enters a handful of key words, these models generate images that combine those concepts in novel ways.

Most state-of-the-art machine learning techniques revolve around the optimisation of loss functions. Defining appropriate loss functions is therefore critical to successfully solving problems in this field. We present a survey of the most commonly used loss functions for a wide range of different applications, divided into classification, regression, ranking, sample generation and energy based modelling. Overall, we introduce 33 different loss functions and we organise them into an intuitive taxonomy. Each loss function is given a theoretical backing and we describe where it is best used. This survey aims to provide a reference of the most essential loss functions for both beginner and advanced machine learning practitioners.

Due to the advent of the expressions of data other than tabular formats, the topological compositions which make samples interrelated came into prominence. Analogically, those networks can be interpreted as social connections, dataflow maps, citation influence graphs, protein bindings, etc. However, in the case of social networks, it is highly crucial to evaluate the labels of discrete communities. The reason underneath for such a study is the non-negligible importance of analyzing graph networks to partition the vertices by using the topological features of network graphs, solely. For each of these interaction-based entities, a social graph, a mailing dataset, and two citation sets are selected as the testbench repositories. This paper, it was not only assessed the most valuable method but also determined how graph neural networks work and the need to improve against non-neural network approaches which are faster and computationally cost-effective. Also, this paper showed a limit to be excesses by prospective graph neural network variations by using the topological features of networks trialed.

5G New Radio proposes the usage of frequencies above 10 GHz to speed up LTE's existent maximum data rates. However, the effective size of 5G antennas and consequently its repercussions in the signal degradation in urban scenarios makes it a challenge to maintain stable coverage and connectivity. In order to obtain the best from both technologies, recent dual connectivity solutions have proved their capabilities to improve performance when compared with coexistent standalone 5G and 4G technologies. Reinforcement learning (RL) has shown its huge potential in wireless scenarios where parameter learning is required given the dynamic nature of such context. In this paper, we propose two reinforcement learning algorithms: a single agent RL algorithm named Clipped Double Q-Learning (CDQL) and a hierarchical Deep Q-Learning (HiDQL) to improve Multiple Radio Access Technology (multi-RAT) dual-connectivity handover. We compare our proposal with two baselines: a fixed parameter and a dynamic parameter solution. Simulation results reveal significant improvements in terms of latency with a gain of 47.6% and 26.1% for Digital-Analog beamforming (BF), 17.1% and 21.6% for Hybrid-Analog BF, and 24.7% and 39% for Analog-Analog BF when comparing the RL-schemes HiDQL and CDQL with the with the existent solutions, HiDQL presented a slower convergence time, however obtained a more optimal solution than CDQL. Additionally, we foresee the advantages of utilizing context-information as geo-location of the UEs to reduce the beam exploration sector, and thus improving further multi-RAT handover latency results.

Knowledge about space and time is necessary to solve problems in the physical world: An AI agent situated in the physical world and interacting with objects often needs to reason about positions of and relations between objects; and as soon as the agent plans its actions to solve a task, it needs to consider the temporal aspect (e.g., what actions to perform over time). Spatio-temporal knowledge, however, is required beyond interacting with the physical world, and is also often transferred to the abstract world of concepts through analogies and metaphors (e.g., "a threat that is hanging over our heads"). As spatial and temporal reasoning is ubiquitous, different attempts have been made to integrate this into AI systems. In the area of knowledge representation, spatial and temporal reasoning has been largely limited to modeling objects and relations and developing reasoning methods to verify statements about objects and relations. On the other hand, neural network researchers have tried to teach models to learn spatial relations from data with limited reasoning capabilities. Bridging the gap between these two approaches in a mutually beneficial way could allow us to tackle many complex real-world problems, such as natural language processing, visual question answering, and semantic image segmentation. In this chapter, we view this integration problem from the perspective of Neuro-Symbolic AI. Specifically, we propose a synergy between logical reasoning and machine learning that will be grounded on spatial and temporal knowledge. Describing some successful applications, remaining challenges, and evaluation datasets pertaining to this direction is the main topic of this contribution.

The popularity of deep learning has led to the curation of a vast number of massive and multifarious datasets. Despite having close-to-human performance on individual tasks, training parameter-hungry models on large datasets poses multi-faceted problems such as (a) high model-training time; (b) slow research iteration; and (c) poor eco-sustainability. As an alternative, data distillation approaches aim to synthesize terse data summaries, which can serve as effective drop-in replacements of the original dataset for scenarios like model training, inference, architecture search, etc. In this survey, we present a formal framework for data distillation, along with providing a detailed taxonomy of existing approaches. Additionally, we cover data distillation approaches for different data modalities, namely images, graphs, and user-item interactions (recommender systems), while also identifying current challenges and future research directions.