Mu Qiao

Claudio S. Pinhanez, German H. Flores, Marisa A. Vasconcelos et al. · ibm-research

How can we best address the dangerous impact that deep learning-generated fake audios, photographs, and videos (a.k.a. deepfakes) may have in personal and societal life? We foresee that the availability of cheap deepfake technology will create a second wave of disinformation where people will receive specific, personalized disinformation through different channels, making the current approaches to fight disinformation obsolete. We argue that fake media has to be seen as an upcoming cybersecurity problem, and we have to shift from combating its spread to a prevention and cure framework where users have available ways to verify, challenge, and argue against the veracity of each piece of media they are exposed to. To create the technologies behind this framework, we propose that a new Science of Disinformation is needed, one which creates a theoretical framework both for the processes of communication and consumption of false content. Key scientific and technological challenges facing this research agenda are listed and discussed in the light of state-of-art technologies for fake media generation and detection, argument finding and construction, and how to effectively engage users in the prevention and cure processes.

Wenqi Wei, Mu Qiao, Divyesh Jadav

Graph Neural Networks (GNNs) have enjoyed wide spread applications in graph-structured data. However, existing graph based applications commonly lack annotated data. GNNs are required to learn latent patterns from a limited amount of training data to perform inferences on a vast amount of test data. The increased complexity of GNNs, as well as a single point of model parameter initialization, usually lead to overfitting and sub-optimal performance. In addition, it is known that GNNs are vulnerable to adversarial attacks. In this paper, we push one step forward on the ensemble learning of GNNs with improved accuracy, generalization, and adversarial robustness. Following the principles of stochastic modeling, we propose a new method called GNN-Ensemble to construct an ensemble of random decision graph neural networks whose capacity can be arbitrarily expanded for improvement in performance. The essence of the method is to build multiple GNNs in randomly selected substructures in the topological space and subfeatures in the feature space, and then combine them for final decision making. These GNNs in different substructure and subfeature spaces generalize their classification in complementary ways. Consequently, their combined classification performance can be improved and overfitting on the training data can be effectively reduced. In the meantime, we show that GNN-Ensemble can significantly improve the adversarial robustness against attacks on GNNs.

Siqi Fan, Yuguang Xie, Bowen Cai et al.

Understanding the chemical structure from a graphical representation of a molecule is a challenging image caption task that would greatly benefit molecule-centric scientific discovery. Variations in molecular images and caption subtasks pose a significant challenge in both image representation learning and task modeling. Yet, existing methods only focus on a specific caption task that translates a molecular image into its graph structure, i.e., OCSR. In this paper, we propose the Optical Chemical Structure Understanding (OCSU) task, which extends low-level recognition to multilevel understanding and aims to translate chemical structure diagrams into readable strings for both machine and chemist. To facilitate the development of OCSU technology, we explore both OCSR-based and OCSR-free paradigms. We propose DoubleCheck to enhance OCSR performance via attentive feature enhancement for local ambiguous atoms. It can be cascaded with existing SMILES-based molecule understanding methods to achieve OCSU. Meanwhile, Mol-VL is a vision-language model end-to-end optimized for OCSU. We also construct Vis-CheBI20, the first large-scale OCSU dataset. Through comprehensive experiments, we demonstrate the proposed approaches excel at providing chemist-readable caption for chemical structure diagrams, which provide solid baselines for further research. Our code, model, and data are open-sourced at https://github.com/PharMolix/OCSU.

Yuya Jeremy Ong, Mu Qiao, Divyesh Jadav

Multivariate time series prediction has applications in a wide variety of domains and is considered to be a very challenging task, especially when the variables have correlations and exhibit complex temporal patterns, such as seasonality and trend. Many existing methods suffer from strong statistical assumptions, numerical issues with high dimensionality, manual feature engineering efforts, and scalability. In this work, we present a novel deep learning architecture, known as Temporal Tensor Transformation Network, which transforms the original multivariate time series into a higher order of tensor through the proposed Temporal-Slicing Stack Transformation. This yields a new representation of the original multivariate time series, which enables the convolution kernel to extract complex and non-linear features as well as variable interactional signals from a relatively large temporal region. Experimental results show that Temporal Tensor Transformation Network outperforms several state-of-the-art methods on window-based predictions across various tasks. The proposed architecture also demonstrates robust prediction performance through an extensive sensitivity analysis.