The accurate prediction of physicochemical properties of chemical compounds in mixtures (such as the activity coefficient at infinite dilution $\gamma_{ij}^\infty$) is essential for developing novel and more sustainable chemical processes. In this work, we analyze the performance of previously-proposed GNN-based models for the prediction of $\gamma_{ij}^\infty$, and compare them with several mechanistic models in a series of 9 isothermal studies. Moreover, we develop the Gibbs-Helmholtz Graph Neural Network (GH-GNN) model for predicting $\ln \gamma_{ij}^\infty$ of molecular systems at different temperatures. Our method combines the simplicity of a Gibbs-Helmholtz-derived expression with a series of graph neural networks that incorporate explicit molecular and intermolecular descriptors for capturing dispersion and hydrogen bonding effects. We have trained this model using experimentally determined $\ln \gamma_{ij}^\infty$ data of 40,219 binary-systems involving 1032 solutes and 866 solvents, overall showing superior performance compared to the popular UNIFAC-Dortmund model. We analyze the performance of GH-GNN for continuous and discrete inter/extrapolation and give indications for the model's applicability domain and expected accuracy. In general, GH-GNN is able to produce accurate predictions for extrapolated binary-systems if at least 25 systems with the same combination of solute-solvent chemical classes are contained in the training set and a similarity indicator above 0.35 is also present. This model and its applicability domain recommendations have been made open-source at https://github.com/edgarsmdn/GH-GNN.

The development of social media user stance detection and bot detection methods rely heavily on large-scale and high-quality benchmarks. However, in addition to low annotation quality, existing benchmarks generally have incomplete user relationships, suppressing graph-based account detection research. To address these issues, we propose a Multi-Relational Graph-Based Twitter Account Detection Benchmark (MGTAB), the first standardized graph-based benchmark for account detection. To our knowledge, MGTAB was built based on the largest original data in the field, with over 1.55 million users and 130 million tweets. MGTAB contains 10,199 expert-annotated users and 7 types of relationships, ensuring high-quality annotation and diversified relations. In MGTAB, we extracted the 20 user property features with the greatest information gain and user tweet features as the user features. In addition, we performed a thorough evaluation of MGTAB and other public datasets. Our experiments found that graph-based approaches are generally more effective than feature-based approaches and perform better when introducing multiple relations. By analyzing experiment results, we identify effective approaches for account detection and provide potential future research directions in this field. Our benchmark and standardized evaluation procedures are freely available at: https://github.com/GraphDetec/MGTAB.

Transformer has achieved impressive successes for various computer vision tasks. However, most of existing studies require to pretrain the Transformer backbone on a large-scale labeled dataset (e.g., ImageNet) for achieving satisfactory performance, which is usually unavailable for medical images. Additionally, due to the gap between medical and natural images, the improvement generated by the ImageNet pretrained weights significantly degrades while transferring the weights to medical image processing tasks. In this paper, we propose Bootstrap Own Latent of Transformer (BOLT), a self-supervised learning approach specifically for medical image classification with the Transformer backbone. Our BOLT consists of two networks, namely online and target branches, for self-supervised representation learning. Concretely, the online network is trained to predict the target network representation of the same patch embedding tokens with a different perturbation. To maximally excavate the impact of Transformer from limited medical data, we propose an auxiliary difficulty ranking task. The Transformer is enforced to identify which branch (i.e., online/target) is processing the more difficult perturbed tokens. Overall, the Transformer endeavours itself to distill the transformation-invariant features from the perturbed tokens to simultaneously achieve difficulty measurement and maintain the consistency of self-supervised representations. The proposed BOLT is evaluated on three medical image processing tasks, i.e., skin lesion classification, knee fatigue fracture grading and diabetic retinopathy grading. The experimental results validate the superiority of our BOLT for medical image classification, compared to ImageNet pretrained weights and state-of-the-art self-supervised learning approaches.

Decompilation aims to transform a low-level program language (LPL) (eg., binary file) into its functionally-equivalent high-level program language (HPL) (e.g., C/C++). It is a core technology in software security, especially in vulnerability discovery and malware analysis. In recent years, with the successful application of neural machine translation (NMT) models in natural language processing (NLP), researchers have tried to build neural decompilers by borrowing the idea of NMT. They formulate the decompilation process as a translation problem between LPL and HPL, aiming to reduce the human cost required to develop decompilation tools and improve their generalizability. However, state-of-the-art learning-based decompilers do not cope well with compiler-optimized binaries. Since real-world binaries are mostly compiler-optimized, decompilers that do not consider optimized binaries have limited practical significance. In this paper, we propose a novel learning-based approach named NeurDP, that targets compiler-optimized binaries. NeurDP uses a graph neural network (GNN) model to convert LPL to an intermediate representation (IR), which bridges the gap between source code and optimized binary. We also design an Optimized Translation Unit (OTU) to split functions into smaller code fragments for better translation performance. Evaluation results on datasets containing various types of statements show that NeurDP can decompile optimized binaries with 45.21% higher accuracy than state-of-the-art neural decompilation frameworks.

Existing measures and representations for trajectories have two longstanding fundamental shortcomings, i.e., they are computationally expensive and they can not guarantee the `uniqueness' property of a distance function: dist(X,Y) = 0 if and only if X=Y, where $X$ and $Y$ are two trajectories. This paper proposes a simple yet powerful way to represent trajectories and measure the similarity between two trajectories using a distributional kernel to address these shortcomings. It is a principled approach based on kernel mean embedding which has a strong theoretical underpinning. It has three distinctive features in comparison with existing approaches. (1) A distributional kernel is used for the very first time for trajectory representation and similarity measurement. (2) It does not rely on point-to-point distances which are used in most existing distances for trajectories. (3) It requires no learning, unlike existing learning and deep learning approaches. We show the generality of this new approach in three applications: (a) trajectory anomaly detection, (b) anomalous sub-trajectory detection, and (c) trajectory pattern mining. We identify that the distributional kernel has (i) a unique data-dependent property and the above uniqueness property which are the key factors that lead to its superior task-specific performance; and (ii) runtime orders of magnitude faster than existing distance measures.

Detecting abrupt changes in data distribution is one of the most significant tasks in streaming data analysis. Although many unsupervised Change-Point Detection (CPD) methods have been proposed recently to identify those changes, they still suffer from missing subtle changes, poor scalability, or/and sensitive to noise points. To meet these challenges, we are the first to generalise the CPD problem as a special case of the Change-Interval Detection (CID) problem. Then we propose a CID method, named iCID, based on a recent Isolation Distributional Kernel (IDK). iCID identifies the change interval if there is a high dissimilarity score between two non-homogeneous temporal adjacent intervals. The data-dependent property and finite feature map of IDK enabled iCID to efficiently identify various types of change points in data streams with the tolerance of noise points. Moreover, the proposed online and offline versions of iCID have the ability to optimise key parameter settings. The effectiveness and efficiency of iCID have been systematically verified on both synthetic and real-world datasets.

Function approximation (FA) has been a critical component in solving large zero-sum games. Yet, little attention has been given towards FA in solving \textit{general-sum} extensive-form games, despite them being widely regarded as being computationally more challenging than their fully competitive or cooperative counterparts. A key challenge is that for many equilibria in general-sum games, no simple analogue to the state value function used in Markov Decision Processes and zero-sum games exists. In this paper, we propose learning the \textit{Enforceable Payoff Frontier} (EPF) -- a generalization of the state value function for general-sum games. We approximate the optimal \textit{Stackelberg extensive-form correlated equilibrium} by representing EPFs with neural networks and training them by using appropriate backup operations and loss functions. This is the first method that applies FA to the Stackelberg setting, allowing us to scale to much larger games while still enjoying performance guarantees based on FA error. Additionally, our proposed method guarantees incentive compatibility and is easy to evaluate without having to depend on self-play or approximate best-response oracles.

Correlated Equilibrium is a solution concept that is more general than Nash Equilibrium (NE) and can lead to outcomes with better social welfare. However, its natural extension to the sequential setting, the \textit{Extensive Form Correlated Equilibrium} (EFCE), requires a quadratic amount of space to solve, even in restricted settings without randomness in nature. To alleviate these concerns, we apply \textit{subgame resolving}, a technique extremely successful in finding NE in zero-sum games to solving general-sum EFCEs. Subgame resolving refines a correlation plan in an \textit{online} manner: instead of solving for the full game upfront, it only solves for strategies in subgames that are reached in actual play, resulting in significant computational gains. In this paper, we (i) lay out the foundations to quantify the quality of a refined strategy, in terms of the \textit{social welfare} and \textit{exploitability} of correlation plans, (ii) show that EFCEs possess a sufficient amount of independence between subgames to perform resolving efficiently, and (iii) provide two algorithms for resolving, one using linear programming and the other based on regret minimization. Both methods guarantee \textit{safety}, i.e., they will never be counterproductive. Our methods are the first time an online method has been applied to the correlated, general-sum setting.

Nowadays, fake news easily propagates through online social networks and becomes a grand threat to individuals and society. Assessing the authenticity of news is challenging due to its elaborately fabricated contents, making it difficult to obtain large-scale annotations for fake news data. Due to such data scarcity issues, detecting fake news tends to fail and overfit in the supervised setting. Recently, graph neural networks (GNNs) have been adopted to leverage the richer relational information among both labeled and unlabeled instances. Despite their promising results, they are inherently focused on pairwise relations between news, which can limit the expressive power for capturing fake news that spreads in a group-level. For example, detecting fake news can be more effective when we better understand relations between news pieces shared among susceptible users. To address those issues, we propose to leverage a hypergraph to represent group-wise interaction among news, while focusing on important news relations with its dual-level attention mechanism. Experiments based on two benchmark datasets show that our approach yields remarkable performance and maintains the high performance even with a small subset of labeled news data.

Domain adaptation aims to transfer the knowledge acquired by models trained on (data-rich) source domains to (low-resource) target domains, for which a popular method is invariant representation learning. While they have been studied extensively for classification and regression problems, how they apply to ranking problems, where the data and metrics have a list structure, is not well understood. Theoretically, we establish a domain adaptation generalization bound for ranking under listwise metrics such as MRR and NDCG. The bound suggests an adaptation method via learning list-level domain-invariant feature representations, whose benefits are empirically demonstrated by unsupervised domain adaptation experiments on real-world ranking tasks, including passage reranking. A key message is that for domain adaptation, the representations should be analyzed at the same level at which the metric is computed, as we show that learning invariant representations at the list level is most effective for adaptation on ranking problems.