The idea of using deep-learning-based molecular generation to accelerate discovery of drug candidates has attracted extraordinary attention, and many deep generative models have been developed for automated drug design, termed molecular generation. In general, molecular generation encompasses two main strategies: de novo design, which generates novel molecular structures from scratch, and lead optimization, which refines existing molecules into drug candidates. Among them, lead optimization plays an important role in real-world drug design. For example, it can enable the development of me-better drugs that are chemically distinct yet more effective than the original drugs. It can also facilitate fragment-based drug design, transforming virtual-screened small ligands with low affinity into first-in-class medicines. Despite its importance, automated lead optimization remains underexplored compared to the well-established de novo generative models, due to its reliance on complex biological and chemical knowledge. To bridge this gap, we conduct a systematic review of traditional computational methods for lead optimization, organizing these strategies into four principal sub-tasks with defined inputs and outputs. This review delves into the basic concepts, goals, conventional CADD techniques, and recent advancements in AIDD. Additionally, we introduce a unified perspective based on constrained subgraph generation to harmonize the methodologies of de novo design and lead optimization. Through this lens, de novo design can incorporate strategies from lead optimization to address the challenge of generating hard-to-synthesize molecules; inversely, lead optimization can benefit from the innovations in de novo design by approaching it as a task of generating molecules conditioned on certain substructures.

The networking field is characterized by its high complexity and rapid iteration, requiring extensive expertise to accomplish network tasks, ranging from network design, configuration, diagnosis and security. The inherent complexity of these tasks, coupled with the ever-changing landscape of networking technologies and protocols, poses significant hurdles for traditional machine learning-based methods. These methods often struggle to generalize and automate complex tasks in networking, as they require extensive labeled data, domain-specific feature engineering, and frequent retraining to adapt to new scenarios. However, the recent emergence of large language models (LLMs) has sparked a new wave of possibilities in addressing these challenges. LLMs have demonstrated remarkable capabilities in natural language understanding, generation, and reasoning. These models, trained on extensive data, can benefit the networking domain. Some efforts have already explored the application of LLMs in the networking domain and revealed promising results. By reviewing recent advances, we present an abstract workflow to describe the fundamental process involved in applying LLM for Networking. We introduce the highlights of existing works by category and explain in detail how they operate at different stages of the workflow. Furthermore, we delve into the challenges encountered, discuss potential solutions, and outline future research prospects. We hope that this survey will provide insight for researchers and practitioners, promoting the development of this interdisciplinary research field.

Massive multiple input multiple output (M-MIMO) technology plays a pivotal role in fifth-generation (5G) and beyond communication systems, offering a wide range of benefits, from increased spectral efficiency (SE) to enhanced energy efficiency and higher reliability. However, these advantages are contingent upon precise channel state information (CSI) availability at the base station (BS). Ensuring precise CSI is challenging due to the constrained size of the coherence interval and the resulting limitations on pilot sequence length. Therefore, reusing pilot sequences in adjacent cells introduces pilot contamination, hindering SE enhancement. This paper reviews recent advancements and addresses research challenges in mitigating pilot contamination and improving channel estimation, categorizing the existing research into three broader categories: pilot assignment schemes, advanced signal processing methods, and advanced channel estimation techniques. Salient representative pilot mitigation/assignment techniques are analyzed and compared in each category. Lastly, possible future research directions are discussed.

As technology advances, the use of Machine Learning (ML) in cybersecurity is becoming increasingly crucial to tackle the growing complexity of cyber threats. While traditional ML models can enhance cybersecurity, their high energy and resource demands limit their applications, leading to the emergence of Tiny Machine Learning (TinyML) as a more suitable solution for resource-constrained environments. TinyML is widely applied in areas such as smart homes, healthcare, and industrial automation. TinyML focuses on optimizing ML algorithms for small, low-power devices, enabling intelligent data processing directly on edge devices. This paper provides a comprehensive review of common challenges of TinyML techniques, such as power consumption, limited memory, and computational constraints; it also explores potential solutions to these challenges, such as energy harvesting, computational optimization techniques, and transfer learning for privacy preservation. On the other hand, this paper discusses TinyML's applications in advancing cybersecurity for Electric Vehicle Charging Infrastructures (EVCIs) as a representative use case. It presents an experimental case study that enhances cybersecurity in EVCI using TinyML, evaluated against traditional ML in terms of reduced delay and memory usage, with a slight trade-off in accuracy. Additionally, the study includes a practical setup using the ESP32 microcontroller in the PlatformIO environment, which provides a hands-on assessment of TinyML's application in cybersecurity for EVCI.

Knowledge graphs (KGs) are large datasets with specific structures representing large knowledge bases (KB) where each node represents a key entity and relations amongst them are typed edges. Natural language queries formed to extract information from a KB entail starting from specific nodes and reasoning over multiple edges of the corresponding KG to arrive at the correct set of answer nodes. Traditional approaches of question answering on KG are based on (a) semantic parsing (SP), where a logical form (e.g., S-expression, SPARQL query, etc.) is generated using node and edge embeddings and then reasoning over these representations or tuning language models to generate the final answer directly, or (b) information-retrieval based that works by extracting entities and relations sequentially. In this work, we evaluate the capability of (LLMs) to answer questions over KG that involve multiple hops. We show that depending upon the size and nature of the KG we need different approaches to extract and feed the relevant information to an LLM since every LLM comes with a fixed context window. We evaluate our approach on six KGs with and without the availability of example-specific sub-graphs and show that both the IR and SP-based methods can be adopted by LLMs resulting in an extremely competitive performance.

With the rapid proliferation of artificial intelligence, there is growing concern over its potential to exacerbate existing biases and societal disparities and introduce novel ones. This issue has prompted widespread attention from academia, policymakers, industry, and civil society. While evidence suggests that integrating human perspectives can mitigate bias-related issues in AI systems, it also introduces challenges associated with cognitive biases inherent in human decision-making. Our research focuses on reviewing existing methodologies and ongoing investigations aimed at understanding annotation attributes that contribute to bias.

[Abridged Abstract] Recent technological advances underscore labor market dynamics, yielding significant consequences for employment prospects and increasing job vacancy data across platforms and languages. Aggregating such data holds potential for valuable insights into labor market demands, new skills emergence, and facilitating job matching for various stakeholders. However, despite prevalent insights in the private sector, transparent language technology systems and data for this domain are lacking. This thesis investigates Natural Language Processing (NLP) technology for extracting relevant information from job descriptions, identifying challenges including scarcity of training data, lack of standardized annotation guidelines, and shortage of effective extraction methods from job ads. We frame the problem, obtaining annotated data, and introducing extraction methodologies. Our contributions include job description datasets, a de-identification dataset, and a novel active learning algorithm for efficient model training. We propose skill extraction using weak supervision, a taxonomy-aware pre-training methodology adapting multilingual language models to the job market domain, and a retrieval-augmented model leveraging multiple skill extraction datasets to enhance overall performance. Finally, we ground extracted information within a designated taxonomy.

With the rapid growth of technology, especially the widespread application of artificial intelligence (AI) technology, the risk management level of commercial banks is constantly reaching new heights. In the current wave of digitalization, AI has become a key driving force for the strategic transformation of financial institutions, especially the banking industry. For commercial banks, the stability and safety of asset quality are crucial, which directly relates to the long-term stable growth of the bank. Among them, credit risk management is particularly core because it involves the flow of a large amount of funds and the accuracy of credit decisions. Therefore, establishing a scientific and effective credit risk decision-making mechanism is of great strategic significance for commercial banks. In this context, the innovative application of AI technology has brought revolutionary changes to bank credit risk management. Through deep learning and big data analysis, AI can accurately evaluate the credit status of borrowers, timely identify potential risks, and provide banks with more accurate and comprehensive credit decision support. At the same time, AI can also achieve realtime monitoring and early warning, helping banks intervene before risks occur and reduce losses.

Webshell, as the "culprit" behind numerous network attacks, is one of the research hotspots in the field of cybersecurity. However, the complexity, stealthiness, and confusing nature of webshells pose significant challenges to the corresponding detection schemes. With the rise of Artificial Intelligence (AI) technology, researchers have started to apply different intelligent algorithms and neural network architectures to the task of webshell detection. However, the related research still lacks a systematic and standardized methodological process, which is confusing and redundant. Therefore, following the development timeline, we carefully summarize the progress of relevant research in this field, dividing it into three stages: Start Stage, Initial Development Stage, and In-depth Development Stage. We further elaborate on the main characteristics and core algorithms of each stage. In addition, we analyze the pain points and challenges that still exist in this field and predict the future development trend of this field from our point of view. To the best of our knowledge, this is the first review that details the research related to AI-based webshell detection. It is also hoped that this paper can provide detailed technical information for more researchers interested in AI-based webshell detection tasks.

Graph neural networks (GNNs) have emerged as a powerful tool for effectively mining and learning from graph-structured data, with applications spanning numerous domains. However, most research focuses on static graphs, neglecting the dynamic nature of real-world networks where topologies and attributes evolve over time. By integrating sequence modeling modules into traditional GNN architectures, dynamic GNNs aim to bridge this gap, capturing the inherent temporal dependencies of dynamic graphs for a more authentic depiction of complex networks. This paper provides a comprehensive review of the fundamental concepts, key techniques, and state-of-the-art dynamic GNN models. We present the mainstream dynamic GNN models in detail and categorize models based on how temporal information is incorporated. We also discuss large-scale dynamic GNNs and pre-training techniques. Although dynamic GNNs have shown superior performance, challenges remain in scalability, handling heterogeneous information, and lack of diverse graph datasets. The paper also discusses possible future directions, such as adaptive and memory-enhanced models, inductive learning, and theoretical analysis.