Although recent advances in higher-order Graph Neural Networks (GNNs) improve the theoretical expressiveness and molecular property predictive performance, they often fall short of the empirical performance of models that explicitly use fragment information as inductive bias. However, for these approaches, there exists no theoretic expressivity study. In this work, we propose the Fragment-WL test, an extension to the well-known Weisfeiler & Leman (WL) test, which enables the theoretic analysis of these fragment-biased GNNs. Building on the insights gained from the Fragment-WL test, we develop a new GNN architecture and a fragmentation with infinite vocabulary that significantly boosts expressiveness. We show the effectiveness of our model on synthetic and real-world data where we outperform all GNNs on Peptides and have 12% lower error than all GNNs on ZINC and 34% lower error than other fragment-biased models. Furthermore, we show that our model exhibits superior generalization capabilities compared to the latest transformer-based architectures, positioning it as a robust solution for a range of molecular modeling tasks.
This article presents the affordances that Generative Artificial Intelligence can have in disinformation context, one of the major threats to our digitalized society. We present a research framework to generate customized agent-based social networks for disinformation simulations that would enable understanding and evaluation of the phenomena whilst discussing open challenges.
Large-scale pre-trained models (PTMs) such as BERT and GPT have recently achieved great success and become a milestone in the field of artificial intelligence (AI). Owing to sophisticated pre-training objectives and huge model parameters, large-scale PTMs can effectively capture knowledge from massive labeled and unlabeled data. By storing knowledge into huge parameters and fine-tuning on specific tasks, the rich knowledge implicitly encoded in huge parameters can benefit a variety of downstream tasks, which has been extensively demonstrated via experimental verification and empirical analysis. It is now the consensus of the AI community to adopt PTMs as backbone for downstream tasks rather than learning models from scratch. In this paper, we take a deep look into the history of pre-training, especially its special relation with transfer learning and self-supervised learning, to reveal the crucial position of PTMs in the AI development spectrum. Further, we comprehensively review the latest breakthroughs of PTMs. These breakthroughs are driven by the surge of computational power and the increasing availability of data, towards four important directions: designing effective architectures, utilizing rich contexts, improving computational efficiency, and conducting interpretation and theoretical analysis. Finally, we discuss a series of open problems and research directions of PTMs, and hope our view can inspire and advance the future study of PTMs.
The problem of answering questions using knowledge from pre-trained language models (LMs) and knowledge graphs (KGs) presents two challenges: given a QA context (question and answer choice), methods need to (i) identify relevant knowledge from large KGs, and (ii) perform joint reasoning over the QA context and KG. In this work, we propose a new model, QA-GNN, which addresses the above challenges through two key innovations: (i) relevance scoring, where we use LMs to estimate the importance of KG nodes relative to the given QA context, and (ii) joint reasoning, where we connect the QA context and KG to form a joint graph, and mutually update their representations through graph neural networks. We evaluate QA-GNN on the CommonsenseQA and OpenBookQA datasets, and show its improvement over existing LM and LM+KG models, as well as its capability to perform interpretable and structured reasoning, e.g., correctly handling negation in questions.
With the advances of data-driven machine learning research, a wide variety of prediction problems have been tackled. It has become critical to explore how machine learning and specifically deep learning methods can be exploited to analyse healthcare data. A major limitation of existing methods has been the focus on grid-like data; however, the structure of physiological recordings are often irregular and unordered which makes it difficult to conceptualise them as a matrix. As such, graph neural networks have attracted significant attention by exploiting implicit information that resides in a biological system, with interactive nodes connected by edges whose weights can be either temporal associations or anatomical junctions. In this survey, we thoroughly review the different types of graph architectures and their applications in healthcare. We provide an overview of these methods in a systematic manner, organized by their domain of application including functional connectivity, anatomical structure and electrical-based analysis. We also outline the limitations of existing techniques and discuss potential directions for future research.
Multi-agent influence diagrams (MAIDs) are a popular form of graphical model that, for certain classes of games, have been shown to offer key complexity and explainability advantages over traditional extensive form game (EFG) representations. In this paper, we extend previous work on MAIDs by introducing the concept of a MAID subgame, as well as subgame perfect and trembling hand perfect equilibrium refinements. We then prove several equivalence results between MAIDs and EFGs. Finally, we describe an open source implementation for reasoning about MAIDs and computing their equilibria.
Conventional methods for object detection typically require a substantial amount of training data and preparing such high-quality training data is very labor-intensive. In this paper, we propose a novel few-shot object detection network that aims at detecting objects of unseen categories with only a few annotated examples. Central to our method are our Attention-RPN, Multi-Relation Detector and Contrastive Training strategy, which exploit the similarity between the few shot support set and query set to detect novel objects while suppressing false detection in the background. To train our network, we contribute a new dataset that contains 1000 categories of various objects with high-quality annotations. To the best of our knowledge, this is one of the first datasets specifically designed for few-shot object detection. Once our few-shot network is trained, it can detect objects of unseen categories without further training or fine-tuning. Our method is general and has a wide range of potential applications. We produce a new state-of-the-art performance on different datasets in the few-shot setting. The dataset link is //github.com/fanq15/Few-Shot-Object-Detection-Dataset.
We study the problem of efficient semantic segmentation for large-scale 3D point clouds. By relying on expensive sampling techniques or computationally heavy pre/post-processing steps, most existing approaches are only able to be trained and operate over small-scale point clouds. In this paper, we introduce RandLA-Net, an efficient and lightweight neural architecture to directly infer per-point semantics for large-scale point clouds. The key to our approach is to use random point sampling instead of more complex point selection approaches. Although remarkably computation and memory efficient, random sampling can discard key features by chance. To overcome this, we introduce a novel local feature aggregation module to progressively increase the receptive field for each 3D point, thereby effectively preserving geometric details. Extensive experiments show that our RandLA-Net can process 1 million points in a single pass with up to 200X faster than existing approaches. Moreover, our RandLA-Net clearly surpasses state-of-the-art approaches for semantic segmentation on two large-scale benchmarks Semantic3D and SemanticKITTI.
With the capability of modeling bidirectional contexts, denoising autoencoding based pretraining like BERT achieves better performance than pretraining approaches based on autoregressive language modeling. However, relying on corrupting the input with masks, BERT neglects dependency between the masked positions and suffers from a pretrain-finetune discrepancy. In light of these pros and cons, we propose XLNet, a generalized autoregressive pretraining method that (1) enables learning bidirectional contexts by maximizing the expected likelihood over all permutations of the factorization order and (2) overcomes the limitations of BERT thanks to its autoregressive formulation. Furthermore, XLNet integrates ideas from Transformer-XL, the state-of-the-art autoregressive model, into pretraining. Empirically, XLNet outperforms BERT on 20 tasks, often by a large margin, and achieves state-of-the-art results on 18 tasks including question answering, natural language inference, sentiment analysis, and document ranking.
Most existing works in visual question answering (VQA) are dedicated to improving the accuracy of predicted answers, while disregarding the explanations. We argue that the explanation for an answer is of the same or even more importance compared with the answer itself, since it makes the question and answering process more understandable and traceable. To this end, we propose a new task of VQA-E (VQA with Explanation), where the computational models are required to generate an explanation with the predicted answer. We first construct a new dataset, and then frame the VQA-E problem in a multi-task learning architecture. Our VQA-E dataset is automatically derived from the VQA v2 dataset by intelligently exploiting the available captions. We have conducted a user study to validate the quality of explanations synthesized by our method. We quantitatively show that the additional supervision from explanations can not only produce insightful textual sentences to justify the answers, but also improve the performance of answer prediction. Our model outperforms the state-of-the-art methods by a clear margin on the VQA v2 dataset.
State-of-the-art Convolutional Neural Network (CNN) benefits a lot from multi-task learning (MTL), which learns multiple related tasks simultaneously to obtain shared or mutually related representations for different tasks. The most widely-used MTL CNN structure is based on an empirical or heuristic split on a specific layer (e.g., the last convolutional layer) to minimize different task-specific losses. However, this heuristic sharing/splitting strategy may be harmful to the final performance of one or multiple tasks. In this paper, we propose a novel CNN structure for MTL, which enables automatic feature fusing at every layer. Specifically, we first concatenate features from different tasks according to their channel dimension, and then formulate the feature fusing problem as discriminative dimensionality reduction. We show that this discriminative dimensionality reduction can be done by 1x1 Convolution, Batch Normalization, and Weight Decay in one CNN, which we refer to as Neural Discriminative Dimensionality Reduction (NDDR). We perform ablation analysis in details for different configurations in training the network. The experiments carried out on different network structures and different task sets demonstrate the promising performance and desirable generalizability of our proposed method.