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Modern research increasingly relies on automated methods to assist researchers. An example of this is Optical Chemical Structure Recognition (OCSR), which aids chemists in retrieving information about chemicals from large amounts of documents. Markush structures are chemical structures that cannot be parsed correctly by OCSR and cause errors. The focus of this research was to propose and test a novel method for classifying Markush structures. Within this method, a comparison was made between fixed-feature extraction and end-to-end learning (CNN). The end-to-end method performed significantly better than the fixed-feature method, achieving 0.928 (0.035 SD) Macro F1 compared to the fixed-feature method's 0.701 (0.052 SD). Because of the nature of the experiment, these figures are a lower bound and can be improved further. These results suggest that Markush structures can be filtered out effectively and accurately using the proposed method. When implemented into OCSR pipelines, this method can improve their performance and use to other researchers.

Traditional methods like Graph Convolutional Networks (GCNs) face challenges with limited data and class imbalance, leading to suboptimal performance in graph classification tasks during toxicity prediction of molecules as a whole. To address these issues, we harness the power of Graph Isomorphic Networks, Multi Headed Attention and Free Large-scale Adversarial Augmentation separately on Graphs for precisely capturing the structural data of molecules and their toxicological properties. Additionally, we incorporate Few-Shot Learning to improve the model's generalization with limited annotated samples. Extensive experiments on a diverse toxicology dataset demonstrate that our method achieves an impressive state-of-art AUC-ROC value of 0.816, surpassing the baseline GCN model by 11.4%. This highlights the significance of our proposed methodology and Few Shot Learning in advancing Toxic Molecular Classification, with the potential to enhance drug discovery and environmental risk assessment processes.

Open Radio Access Network (RAN) was introduced recently to incorporate intelligence and openness into the upcoming generation of RAN. Open RAN offers standardized interfaces and the capacity to accommodate network applications from external vendors through extensible applications (xApps), which enhance network management flexibility. The Near-Real-Time Radio Intelligent Controller (Near-RT-RIC) employs specialized and intelligent xApps for achieving time-critical optimization objectives, but conflicts may arise due to different vendors' xApps modifying the same parameters or indirectly affecting each others' performance. A standardized Conflict Management System (CMS) is absent in most of the popular Open RAN architectures including the most prominent O-RAN Alliance architecture. To address this, we propose a CMS with independent controllers for conflict detection and mitigation between xApps in the Near-RT-RIC. We utilize cooperative bargain game theory, including Nash Social Welfare Function (NSWF) and the Equal Gains (EG) solution, to find optimal configurations for conflicting parameters. Experimental results demonstrate the effectiveness of the proposed Conflict Management Controller (CMC) in balancing conflicting parameters and mitigating adverse impacts in the Near-RT-RIC on a theoretical example scenario.

Style transfer for human face has been widely researched in recent years. Majority of the existing approaches work in 2D image domain and have 3D inconsistency issue when applied on different viewpoints of the same face. In this paper, we tackle the problem of 3D face style transfer which aims at generating stylized novel views of a 3D human face with multi-view consistency. We propose to use a neural radiance field (NeRF) to represent 3D human face and combine it with 2D style transfer to stylize the 3D face. We find that directly training a NeRF on stylized images from 2D style transfer brings in 3D inconsistency issue and causes blurriness. On the other hand, training a NeRF jointly with 2D style transfer objectives shows poor convergence due to the identity and head pose gap between style image and content image. It also poses challenge in training time and memory due to the need of volume rendering for full image to apply style transfer loss functions. We therefore propose a hybrid framework of NeRF and mesh rasterization to combine the benefits of high fidelity geometry reconstruction of NeRF and fast rendering speed of mesh. Our framework consists of three stages: 1. Training a NeRF model on input face images to learn the 3D geometry; 2. Extracting a mesh from the trained NeRF model and optimizing it with style transfer objectives via differentiable rasterization; 3. Training a new color network in NeRF conditioned on a style embedding to enable arbitrary style transfer to the 3D face. Experiment results show that our approach generates high quality face style transfer with great 3D consistency, while also enabling a flexible style control.

Graph Neural Networks (GNNs) have gained significant attention owing to their ability to handle graph-structured data and the improvement in practical applications. However, many of these models prioritize high utility performance, such as accuracy, with a lack of privacy consideration, which is a major concern in modern society where privacy attacks are rampant. To address this issue, researchers have started to develop privacy-preserving GNNs. Despite this progress, there is a lack of a comprehensive overview of the attacks and the techniques for preserving privacy in the graph domain. In this survey, we aim to address this gap by summarizing the attacks on graph data according to the targeted information, categorizing the privacy preservation techniques in GNNs, and reviewing the datasets and applications that could be used for analyzing/solving privacy issues in GNNs. We also outline potential directions for future research in order to build better privacy-preserving GNNs.

Recently, ChatGPT, along with DALL-E-2 and Codex,has been gaining significant attention from society. As a result, many individuals have become interested in related resources and are seeking to uncover the background and secrets behind its impressive performance. In fact, ChatGPT and other Generative AI (GAI) techniques belong to the category of Artificial Intelligence Generated Content (AIGC), which involves the creation of digital content, such as images, music, and natural language, through AI models. The goal of AIGC is to make the content creation process more efficient and accessible, allowing for the production of high-quality content at a faster pace. AIGC is achieved by extracting and understanding intent information from instructions provided by human, and generating the content according to its knowledge and the intent information. In recent years, large-scale models have become increasingly important in AIGC as they provide better intent extraction and thus, improved generation results. With the growth of data and the size of the models, the distribution that the model can learn becomes more comprehensive and closer to reality, leading to more realistic and high-quality content generation. This survey provides a comprehensive review on the history of generative models, and basic components, recent advances in AIGC from unimodal interaction and multimodal interaction. From the perspective of unimodality, we introduce the generation tasks and relative models of text and image. From the perspective of multimodality, we introduce the cross-application between the modalities mentioned above. Finally, we discuss the existing open problems and future challenges in AIGC.

Graph Neural Networks (GNNs) have gained momentum in graph representation learning and boosted the state of the art in a variety of areas, such as data mining (\emph{e.g.,} social network analysis and recommender systems), computer vision (\emph{e.g.,} object detection and point cloud learning), and natural language processing (\emph{e.g.,} relation extraction and sequence learning), to name a few. With the emergence of Transformers in natural language processing and computer vision, graph Transformers embed a graph structure into the Transformer architecture to overcome the limitations of local neighborhood aggregation while avoiding strict structural inductive biases. In this paper, we present a comprehensive review of GNNs and graph Transformers in computer vision from a task-oriented perspective. Specifically, we divide their applications in computer vision into five categories according to the modality of input data, \emph{i.e.,} 2D natural images, videos, 3D data, vision + language, and medical images. In each category, we further divide the applications according to a set of vision tasks. Such a task-oriented taxonomy allows us to examine how each task is tackled by different GNN-based approaches and how well these approaches perform. Based on the necessary preliminaries, we provide the definitions and challenges of the tasks, in-depth coverage of the representative approaches, as well as discussions regarding insights, limitations, and future directions.

Knowledge Graph Embedding (KGE) aims to learn representations for entities and relations. Most KGE models have gained great success, especially on extrapolation scenarios. Specifically, given an unseen triple (h, r, t), a trained model can still correctly predict t from (h, r, ?), or h from (?, r, t), such extrapolation ability is impressive. However, most existing KGE works focus on the design of delicate triple modeling function, which mainly tells us how to measure the plausibility of observed triples, but offers limited explanation of why the methods can extrapolate to unseen data, and what are the important factors to help KGE extrapolate. Therefore in this work, we attempt to study the KGE extrapolation of two problems: 1. How does KGE extrapolate to unseen data? 2. How to design the KGE model with better extrapolation ability? For the problem 1, we first discuss the impact factors for extrapolation and from relation, entity and triple level respectively, propose three Semantic Evidences (SEs), which can be observed from train set and provide important semantic information for extrapolation. Then we verify the effectiveness of SEs through extensive experiments on several typical KGE methods. For the problem 2, to make better use of the three levels of SE, we propose a novel GNN-based KGE model, called Semantic Evidence aware Graph Neural Network (SE-GNN). In SE-GNN, each level of SE is modeled explicitly by the corresponding neighbor pattern, and merged sufficiently by the multi-layer aggregation, which contributes to obtaining more extrapolative knowledge representation. Finally, through extensive experiments on FB15k-237 and WN18RR datasets, we show that SE-GNN achieves state-of-the-art performance on Knowledge Graph Completion task and performs a better extrapolation ability.

Pre-trained Language Models (PLMs) have achieved great success in various Natural Language Processing (NLP) tasks under the pre-training and fine-tuning paradigm. With large quantities of parameters, PLMs are computation-intensive and resource-hungry. Hence, model pruning has been introduced to compress large-scale PLMs. However, most prior approaches only consider task-specific knowledge towards downstream tasks, but ignore the essential task-agnostic knowledge during pruning, which may cause catastrophic forgetting problem and lead to poor generalization ability. To maintain both task-agnostic and task-specific knowledge in our pruned model, we propose ContrAstive Pruning (CAP) under the paradigm of pre-training and fine-tuning. It is designed as a general framework, compatible with both structured and unstructured pruning. Unified in contrastive learning, CAP enables the pruned model to learn from the pre-trained model for task-agnostic knowledge, and fine-tuned model for task-specific knowledge. Besides, to better retain the performance of the pruned model, the snapshots (i.e., the intermediate models at each pruning iteration) also serve as effective supervisions for pruning. Our extensive experiments show that adopting CAP consistently yields significant improvements, especially in extremely high sparsity scenarios. With only 3% model parameters reserved (i.e., 97% sparsity), CAP successfully achieves 99.2% and 96.3% of the original BERT performance in QQP and MNLI tasks. In addition, our probing experiments demonstrate that the model pruned by CAP tends to achieve better generalization ability.

Automatic KB completion for commonsense knowledge graphs (e.g., ATOMIC and ConceptNet) poses unique challenges compared to the much studied conventional knowledge bases (e.g., Freebase). Commonsense knowledge graphs use free-form text to represent nodes, resulting in orders of magnitude more nodes compared to conventional KBs (18x more nodes in ATOMIC compared to Freebase (FB15K-237)). Importantly, this implies significantly sparser graph structures - a major challenge for existing KB completion methods that assume densely connected graphs over a relatively smaller set of nodes. In this paper, we present novel KB completion models that can address these challenges by exploiting the structural and semantic context of nodes. Specifically, we investigate two key ideas: (1) learning from local graph structure, using graph convolutional networks and automatic graph densification and (2) transfer learning from pre-trained language models to knowledge graphs for enhanced contextual representation of knowledge. We describe our method to incorporate information from both these sources in a joint model and provide the first empirical results for KB completion on ATOMIC and evaluation with ranking metrics on ConceptNet. Our results demonstrate the effectiveness of language model representations in boosting link prediction performance and the advantages of learning from local graph structure (+1.5 points in MRR for ConceptNet) when training on subgraphs for computational efficiency. Further analysis on model predictions shines light on the types of commonsense knowledge that language models capture well.