Graph neural networks (GNNs) for link prediction can loosely be divided into two broad categories. First, \emph{node-wise} architectures pre-compute individual embeddings for each node that are later combined by a simple decoder to make predictions. While extremely efficient at inference time (since node embeddings are only computed once and repeatedly reused), model expressiveness is limited such that isomorphic nodes contributing to candidate edges may not be distinguishable, compromising accuracy. In contrast, \emph{edge-wise} methods rely on the formation of edge-specific subgraph embeddings to enrich the representation of pair-wise relationships, disambiguating isomorphic nodes to improve accuracy, but with the cost of increased model complexity. To better navigate this trade-off, we propose a novel GNN architecture whereby the \emph{forward pass} explicitly depends on \emph{both} positive (as is typical) and negative (unique to our approach) edges to inform more flexible, yet still cheap node-wise embeddings. This is achieved by recasting the embeddings themselves as minimizers of a forward-pass-specific energy function (distinct from the actual training loss) that favors separation of positive and negative samples. As demonstrated by extensive empirical evaluations, the resulting architecture retains the inference speed of node-wise models, while producing competitive accuracy with edge-wise alternatives.

The efficient frontier (EF) is a fundamental resource allocation problem where one has to find an optimal portfolio maximizing a reward at a given level of risk. This optimal solution is traditionally found by solving a convex optimization problem. In this paper, we introduce NeuralEF: a fast neural approximation framework that robustly forecasts the result of the EF convex optimization problem with respect to heterogeneous linear constraints and variable number of optimization inputs. By reformulating an optimization problem as a sequence to sequence problem, we show that NeuralEF is a viable solution to accelerate large-scale simulation while handling discontinuous behavior.

This study proposes an Ensemble Differential Evolution with Simula-tion-Based Hybridization and Self-Adaptation (EDESH-SA) approach for inven-tory management (IM) under uncertainty. In this study, DE with multiple runs is combined with a simulation-based hybridization method that includes a self-adaptive mechanism that dynamically alters mutation and crossover rates based on the success or failure of each iteration. Due to its adaptability, the algorithm is able to handle the complexity and uncertainty present in IM. Utilizing Monte Carlo Simulation (MCS), the continuous review (CR) inventory strategy is ex-amined while accounting for stochasticity and various demand scenarios. This simulation-based approach enables a realistic assessment of the proposed algo-rithm's applicability in resolving the challenges faced by IM in practical settings. The empirical findings demonstrate the potential of the proposed method to im-prove the financial performance of IM and optimize large search spaces. The study makes use of performance testing with the Ackley function and Sensitivity Analysis with Perturbations to investigate how changes in variables affect the objective value. This analysis provides valuable insights into the behavior and robustness of the algorithm.

This article addresses the pump-scheduling optimization problem to enhance real-time control of real-world water distribution networks (WDNs). Our primary objectives are to adhere to physical operational constraints while reducing energy consumption and operational costs. Traditional optimization techniques, such as evolution-based and genetic algorithms, often fall short due to their lack of convergence guarantees. Conversely, reinforcement learning (RL) stands out for its adaptability to uncertainties and reduced inference time, enabling real-time responsiveness. However, the effective implementation of RL is contingent on building accurate simulation models for WDNs, and prior applications have been limited by errors in simulation training data. These errors can potentially cause the RL agent to learn misleading patterns and actions and recommend suboptimal operational strategies. To overcome these challenges, we present an improved "hybrid RL" methodology. This method integrates the benefits of RL while anchoring it in historical data, which serves as a baseline to incrementally introduce optimal control recommendations. By leveraging operational data as a foundation for the agent's actions, we enhance the explainability of the agent's actions, foster more robust recommendations, and minimize error. Our findings demonstrate that the hybrid RL agent can significantly improve sustainability, operational efficiency, and dynamically adapt to emerging scenarios in real-world WDNs.

In the field of quantum information, classical optimizers play an important role. From experimentalists optimizing their physical devices to theorists exploring variational quantum algorithms, many aspects of quantum information require the use of a classical optimizer. For this reason, there are many papers that benchmark the effectiveness of different optimizers for specific quantum optimization tasks and choices of parameterized algorithms. However, for researchers exploring new algorithms or physical devices, the insights from these studies don't necessarily translate. To address this concern, we compare the performance of classical optimizers across a series of partially-randomized tasks to more broadly sample the space of quantum optimization problems. We focus on local zeroth-order optimizers due to their generally favorable performance and query-efficiency on quantum systems. We discuss insights from these experiments that can help motivate future works to improve these optimizers for use on quantum systems.

This study proposes an innovative model-based modular approach (MMA) to dynamically optimize order matching and vehicle relocation in a ride-hailing platform. MMA utilizes a two-layer and modular modeling structure. The upper layer determines the spatial transfer patterns of vehicle flow within the system to maximize the total revenue of the current and future stages. With the guidance provided by the upper layer, the lower layer performs rapid vehicle-to-order matching and vehicle relocation. MMA is interpretable, and equipped with the customized and polynomial-time algorithm, which, as an online order-matching and vehicle-relocation algorithm, can scale past thousands of vehicles. We theoretically prove that the proposed algorithm can achieve the global optimum in stylized networks, while the numerical experiments based on both the toy network and realistic dataset demonstrate that MMA is capable of achieving superior systematic performance compared to batch matching and reinforcement-learning based methods. Moreover, its modular and lightweight modeling structure further enables it to achieve a high level of robustness against demand variation while maintaining a relatively low computational cost.

Knowledge graph (KG) embedding is a fundamental task in natural language processing, and various methods have been proposed to explore semantic patterns in distinctive ways. In this paper, we propose to learn an ensemble by leveraging existing methods in a relation-aware manner. However, exploring these semantics using relation-aware ensemble leads to a much larger search space than general ensemble methods. To address this issue, we propose a divide-search-combine algorithm RelEns-DSC that searches the relation-wise ensemble weights independently. This algorithm has the same computation cost as general ensemble methods but with much better performance. Experimental results on benchmark datasets demonstrate the effectiveness of the proposed method in efficiently searching relation-aware ensemble weights and achieving state-of-the-art embedding performance. The code is public at https://github.com/LARS-research/RelEns.

Training a single model on multiple input domains and/or output tasks allows for compressing information from multiple sources into a unified backbone hence improves model efficiency. It also enables potential positive knowledge transfer across tasks/domains, leading to improved accuracy and data-efficient training. However, optimizing such networks is a challenge, in particular due to discrepancies between the different tasks or domains: Despite several hypotheses and solutions proposed over the years, recent work has shown that uniform scalarization training, i.e., simply minimizing the average of the task losses, yields on-par performance with more costly SotA optimization methods. This raises the issue of how well we understand the training dynamics of multi-task and multi-domain networks. In this work, we first devise a large-scale unified analysis of multi-domain and multi-task learning to better understand the dynamics of scalarization across varied task/domain combinations and model sizes. Following these insights, we then propose to leverage population-based training to efficiently search for the optimal scalarization weights when dealing with a large number of tasks or domains.

Machine-learning phishing webpage detectors (ML-PWD) have been shown to suffer from adversarial manipulations of the HTML code of the input webpage. Nevertheless, the attacks recently proposed have demonstrated limited effectiveness due to their lack of optimizing the usage of the adopted manipulations, and they focus solely on specific elements of the HTML code. In this work, we overcome these limitations by first designing a novel set of fine-grained manipulations which allow to modify the HTML code of the input phishing webpage without compromising its maliciousness and visual appearance, i.e., the manipulations are functionality- and rendering-preserving by design. We then select which manipulations should be applied to bypass the target detector by a query-efficient black-box optimization algorithm. Our experiments show that our attacks are able to raze to the ground the performance of current state-of-the-art ML-PWD using just 30 queries, thus overcoming the weaker attacks developed in previous work, and enabling a much fairer robustness evaluation of ML-PWD.

Seven years ago, researchers proposed a postprocessing method to equalize the error rates of a model across different demographic groups. The work launched hundreds of papers purporting to improve over the postprocessing baseline. We empirically evaluate these claims through thousands of model evaluations on several tabular datasets. We find that the fairness-accuracy Pareto frontier achieved by postprocessing contains all other methods we were feasibly able to evaluate. In doing so, we address two common methodological errors that have confounded previous observations. One relates to the comparison of methods with different unconstrained base models. The other concerns methods achieving different levels of constraint relaxation. At the heart of our study is a simple idea we call unprocessing that roughly corresponds to the inverse of postprocessing. Unprocessing allows for a direct comparison of methods using different underlying models and levels of relaxation.