Graphs are ubiquitous in encoding relational information of real-world objects in many domains. Graph generation, whose purpose is to generate new graphs from a distribution similar to the observed graphs, has received increasing attention thanks to the recent advances of deep learning models. In this paper, we conduct a comprehensive review on the existing literature of deep graph generation from a variety of emerging methods to its wide application areas. Specifically, we first formulate the problem of deep graph generation and discuss its difference with several related graph learning tasks. Secondly, we divide the state-of-the-art methods into three categories based on model architectures and summarize their generation strategies. Thirdly, we introduce three key application areas of deep graph generation. Lastly, we highlight challenges and opportunities in the future study of deep graph generation. We hope that our survey will be useful for researchers and practitioners who are interested in this exciting and rapidly-developing field.

Score based approaches to sampling have shown much success as a generative algorithm to produce new samples from a target density given a pool of initial samples. In this work, we consider if we have no initial samples from the target density, but rather $0^{th}$ and $1^{st}$ order oracle access to the log likelihood. Such problems may arise in Bayesian posterior sampling, or in approximate minimization of non-convex functions. Using this knowledge alone, we propose a Monte Carlo method to estimate the score empirically as a particular expectation of a random variable. Using this estimator, we can then run a discrete version of the backward flow SDE to produce samples from the target density. This approach has the benefit of not relying on a pool of initial samples from the target density, and it does not rely on a neural network or other black box model to estimate the score.

Since federated learning (FL) has been introduced as a decentralized learning technique with privacy preservation, statistical heterogeneity of distributed data stays the main obstacle to achieve robust performance and stable convergence in FL applications. Model personalization methods have been studied to overcome this problem. However, existing approaches are mainly under the prerequisite of fully labeled data, which is unrealistic in practice due to the requirement of expertise. The primary issue caused by partial-labeled condition is that, clients with deficient labeled data can suffer from unfair performance gain because they lack adequate insights of local distribution to customize the global model. To tackle this problem, 1) we propose a novel personalized semi-supervised learning paradigm which allows partial-labeled or unlabeled clients to seek labeling assistance from data-related clients (helper agents), thus to enhance their perception of local data; 2) based on this paradigm, we design an uncertainty-based data-relation metric to ensure that selected helpers can provide trustworthy pseudo labels instead of misleading the local training; 3) to mitigate the network overload introduced by helper searching, we further develop a helper selection protocol to achieve efficient communication with acceptable performance sacrifice. Experiments show that our proposed method can obtain superior performance and more stable convergence than other related works with partially labeled data, especially in highly heterogeneous setting.

Protein structure prediction is a fundamental problem in computational molecular biology. Classical algorithms such as ab-initio or threading as well as many learning methods have been proposed to solve this challenging problem. However, most reinforcement learning methods tend to model the state-action pairs as discrete objects. In this paper, we develop a reinforcement learning (RL) framework in a continuous setting and based on a stochastic parametrized Hamiltonian version of the Pontryagin maximum principle (PMP) to solve the side-chain packing and protein-folding problem. For special cases our formulation can be reduced to previous work where the optimal folding trajectories are trained using an explicit use of Langevin dynamics. Optimal continuous stochastic Hamiltonian dynamics folding pathways can be derived with use of different models of molecular energetics and force fields. In our RL implementation we adopt a soft actor-critic methodology however we can replace this other RL training based on A2C, A3C or PPO.

Identifying market abuse activity from data on investors' trading activity is very challenging both for the data volume and for the low signal to noise ratio. Here we propose two complementary unsupervised machine learning methods to support market surveillance aimed at identifying potential insider trading activities. The first one uses clustering to identify, in the vicinity of a price sensitive event such as a takeover bid, discontinuities in the trading activity of an investor with respect to his/her own past trading history and on the present trading activity of his/her peers. The second unsupervised approach aims at identifying (small) groups of investors that act coherently around price sensitive events, pointing to potential insider rings, i.e. a group of synchronised traders displaying strong directional trading in rewarding position in a period before the price sensitive event. As a case study, we apply our methods to investor resolved data of Italian stocks around takeover bids.

This work studies the problem of transfer learning under the functional linear regression model framework, which aims to improve the estimation and prediction of the target model by leveraging the information from related source models. We measure the relatedness between target and source models using Reproducing Kernel Hilbert Spaces (RKHS) norm, allowing the type of information being transferred to be interpreted by the structural properties of the spaces. Two transfer learning algorithms are proposed: one transfers information from source tasks when we know which sources to use, while the other one aggregates multiple transfer learning results from the first algorithm to achieve robust transfer learning without prior information about the sources. Furthermore, we establish the optimal convergence rates for the prediction risk in the target model, making the statistical gain via transfer learning mathematically provable. The theoretical analysis of the prediction risk also provides insights regarding what factors are affecting the transfer learning effect, i.e. what makes source tasks useful to the target task. We demonstrate the effectiveness of the proposed transfer learning algorithms on extensive synthetic data as well as real financial data application.

Deep Metric Learning (DML) is a prominent field in machine learning with extensive practical applications that concentrate on learning visual similarities. It is known that inputs such as Adversarial Examples (AXs), which follow a distribution different from that of clean data, result in false predictions from DML systems. This paper proposes MDProp, a framework to simultaneously improve the performance of DML models on clean data and inputs following multiple distributions. MDProp utilizes multi-distribution data through an AX generation process while leveraging disentangled learning through multiple batch normalization layers during the training of a DML model. MDProp is the first to generate feature space multi-targeted AXs to perform targeted regularization on the training model's denser embedding space regions, resulting in improved embedding space densities contributing to the improved generalization in the trained models. From a comprehensive experimental analysis, we show that MDProp results in up to 2.95% increased clean data Recall@1 scores and up to 2.12 times increased robustness against different input distributions compared to the conventional methods.

Transparency of Machine Learning models used for decision support in various industries becomes essential for ensuring their ethical use. To that end, feature attribution methods such as SHAP (SHapley Additive exPlanations) are widely used to explain the predictions of black-box machine learning models to customers and developers. However, a parallel trend has been to train machine learning models in collaboration with other data holders without accessing their data. Such models, trained over horizontally or vertically partitioned data, present a challenge for explainable AI because the explaining party may have a biased view of background data or a partial view of the feature space. As a result, explanations obtained from different participants of distributed machine learning might not be consistent with one another, undermining trust in the product. This paper presents an Explainable Data Collaboration Framework based on a model-agnostic additive feature attribution algorithm (KernelSHAP) and Data Collaboration method of privacy-preserving distributed machine learning. In particular, we present three algorithms for different scenarios of explainability in Data Collaboration and verify their consistency with experiments on open-access datasets. Our results demonstrated a significant (by at least a factor of 1.75) decrease in feature attribution discrepancies among the users of distributed machine learning.

Table of contents (ToC) extraction aims to extract headings of different levels in documents to better understand the outline of the contents, which can be widely used for document understanding and information retrieval. Existing works often use hand-crafted features and predefined rule-based functions to detect headings and resolve the hierarchical relationship between headings. Both the benchmark and research based on deep learning are still limited. Accordingly, in this paper, we first introduce a standard dataset, HierDoc, including image samples from 650 documents of scientific papers with their content labels. Then we propose a novel end-to-end model by using the multimodal tree decoder (MTD) for ToC as a benchmark for HierDoc. The MTD model is mainly composed of three parts, namely encoder, classifier, and decoder. The encoder fuses the multimodality features of vision, text, and layout information for each entity of the document. Then the classifier recognizes and selects the heading entities. Next, to parse the hierarchical relationship between the heading entities, a tree-structured decoder is designed. To evaluate the performance, both the metric of tree-edit-distance similarity (TEDS) and F1-Measure are adopted. Finally, our MTD approach achieves an average TEDS of 87.2% and an average F1-Measure of 88.1% on the test set of HierDoc. The code and dataset will be released at: https://github.com/Pengfei-Hu/MTD.

Cluster Analysis is a pertinent domain in data science that enables the grouping of similar objects into distinct subgroups. While there are different families of clustering algorithms, the most widely known is K-Means. This is a centroid-based algorithm, meaning that objects in the data are clustered by being assigned to the nearest centroid. However, a major pitfall of K-Means is its lack of detecting outliers, or noisy data points, which leads them to be classified incorrectly. Furthermore, K-Means has an intrinsic preference for globular clusters and does not work very well on data comprised of arbitrarily shaped clusters.