Counterfactual explanations are one of the prominent eXplainable Artificial Intelligence (XAI) techniques, and suggest changes to input data that could alter predictions, leading to more favourable outcomes. Existing counterfactual methods do not readily apply to temporal domains, such as that of process mining, where data take the form of traces of activities that must obey to temporal background knowledge expressing which dynamics are possible and which not. Specifically, counterfactuals generated off-the-shelf may violate the background knowledge, leading to inconsistent explanations. This work tackles this challenge by introducing a novel approach for generating temporally constrained counterfactuals, guaranteed to comply by design with background knowledge expressed in Linear Temporal Logic on process traces (LTLp). We do so by infusing automata-theoretic techniques for LTLp inside a genetic algorithm for counterfactual generation. The empirical evaluation shows that the generated counterfactuals are temporally meaningful and more interpretable for applications involving temporal dependencies.

Hypertensive retinopathy (HR) is a severe eye disease that may cause permanent vision loss if not diagnosed early. Traditional diagnostic methods are time-consuming and subjective, highlighting the need for an automated, reliable system. Existing studies often use a single Deep Learning (DL) model, struggling to distinguish HR stages. This study introduces a three-stage approach to enhance HR diagnosis accuracy. Initially, 14 CNN models were tested, identifying DenseNet169, MobileNet, and ResNet152 as the most effective. DenseNet169 achieved 87.73% accuracy, 87.75% precision, 87.73% recall, 87.67% F1-score, and 0.8359 Cohen's Kappa. MobileNet followed with 86.40% accuracy, 86.60% precision, 86.40% recall, 86.31% F1-score, and 0.8180 Cohen's Kappa. ResNet152 ranked third with 85.87% accuracy, 86.01% precision, 85.87% recall, 85.83% F1-score, and 0.8188 Cohen's Kappa. In the second stage, deep features from these models were fused and classified using Machine Learning (ML) algorithms (SVM, RF, XGBoost). SVM (sigmoid kernel) performed best with 92.00% accuracy, 91.93% precision, 92.00% recall, 91.91% F1-score, and 0.8930 Cohen's Kappa. The third stage applied meta-heuristic optimization (GA, ABC, PSO, HHO) for feature selection. HHO yielded 94.66% accuracy, precision, and recall, 94.64% F1-score, and 0.9286 Cohen's Kappa. The proposed approach surpassed single CNN models and previous studies in HR diagnosis accuracy and generalization.

Embodiment co-design aims to optimize a robot's morphology and control policy simultaneously. While prior work has demonstrated its potential for generating environment-adaptive robots, this field still faces persistent challenges in optimization efficiency due to the (i) combinatorial nature of morphological search spaces and (ii) intricate dependencies between morphology and control. We prove that the ineffective morphology representation and unbalanced reward signals between the design and control stages are key obstacles to efficiency. To advance towards efficient embodiment co-design, we propose BodyGen, which utilizes (1) topology-aware self-attention for both design and control, enabling efficient morphology representation with lightweight model sizes; (2) a temporal credit assignment mechanism that ensures balanced reward signals for optimization. With our findings, Body achieves an average 60.03% performance improvement against state-of-the-art baselines. We provide codes and more results on the website: https://genesisorigin.github.io.

In recent years, there has been significant development of autonomous vehicle (AV) technologies. However, despite the notable achievements of some industry players, a strong and appealing body of evidence that demonstrate AVs are actually safe is lacky, which could foster public distrust in this technology and further compromise the entire development of this industry, as well as related social impacts. To improve the safety of AVs, several techniques are proposed that use synthetic data in virtual simulation. In particular, the highest risk data, known as corner cases (CCs), are the most valuable for developing and testing AV controls, as they can expose and improve the weaknesses of these autonomous systems. In this context, the present paper presents a systematic literature review aiming to comprehensively analyze methodologies for CC identifi cation and generation, also pointing out current gaps and further implications of synthetic data for AV safety and reliability. Based on a selection criteria, 110 studies were picked from an initial sample of 1673 papers. These selected paper were mapped into multiple categories to answer eight inter-linked research questions. It concludes with the recommendation of a more integrated approach focused on safe development among all stakeholders, with active collaboration between industry, academia and regulatory bodies.

Automated machine learning (AutoML) is a research area focusing on using optimisation techniques to design machine learning (ML) algorithms, alleviating the need for a human to perform manual algorithm design. Real-time AutoML enables the design process to happen while the ML algorithm is being applied to a task. Real-time AutoML is an emerging research area, as such existing real-time AutoML techniques need improvement with respect to the quality of designs and time taken to create designs. To address these issues, this study proposes an Online Meta-learning for AutoML in Real-time (OnMAR) approach. Meta-learning gathers information about the optimisation process undertaken by the ML algorithm in the form of meta-features. Meta-features are used in conjunction with a meta-learner to optimise the optimisation process. The OnMAR approach uses a meta-learner to predict the accuracy of an ML design. If the accuracy predicted by the meta-learner is sufficient, the design is used, and if the predicted accuracy is low, an optimisation technique creates a new design. A genetic algorithm (GA) is the optimisation technique used as part of the OnMAR approach. Different meta-learners (k-nearest neighbours, random forest and XGBoost) are tested. The OnMAR approach is model-agnostic (i.e. not specific to a single real-time AutoML application) and therefore evaluated on three different real-time AutoML applications, namely: composing an image clustering algorithm, configuring the hyper-parameters of a convolutional neural network, and configuring a video classification pipeline. The OnMAR approach is effective, matching or outperforming existing real-time AutoML approaches, with the added benefit of a faster runtime.

Vehicle Routing Problems (VRP) are widely studied issues that play important roles in many production scenarios. We have noticed that in some practical scenarios of VRP, the size of cities and their entrances can significantly influence the optimization process. To address this, we have constructed the Entrance Dependent VRP (EDVRP) to describe such problems. We provide a mathematical formulation for the EDVRP in farms and propose an Ordered Genetic Algorithm (OGA) to solve it. The effectiveness of OGA is demonstrated through our experiments, which involve a multitude of randomly generated cases. The results indicate that OGA offers certain advantages compared to a random strategy baseline and a genetic algorithm without ordering. Furthermore, the novel operators introduced in this paper have been validated through ablation experiments, proving their effectiveness in enhancing the performance of the algorithm.

Machine learning methods can automate the in silico design of biological sequences, aiming to reduce costs and accelerate medical research. Given the limited access to wet labs, in silico design methods commonly use an oracle model to evaluate de novo generated sequences. However, the use of different oracle models across methods makes it challenging to compare them reliably, motivating the question: are in silico sequence design benchmarks reliable? In this work, we examine 12 sequence design methods that utilise ML oracles common in the literature and find that there are significant challenges with their cross-consistency and reproducibility. Indeed, oracles differing by architecture, or even just training seed, are shown to yield conflicting relative performance with our analysis suggesting poor out-of-distribution generalisation as a key issue. To address these challenges, we propose supplementing the evaluation with a suite of biophysical measures to assess the viability of generated sequences and limit out-of-distribution sequences the oracle is required to score, thereby improving the robustness of the design procedure. Our work aims to highlight potential pitfalls in the current evaluation process and contribute to the development of robust benchmarks, ultimately driving the improvement of in silico design methods.

Machine learning (ML) has been playing important roles in drug discovery in the past years by providing (pre-)screening tools for prioritising chemical compounds to pass through wet lab experiments. One of the main ML tasks in drug discovery is to build quantitative structure-activity relationship (QSAR) models, associating the molecular structure of chemical compounds with an activity or property. These properties -- including absorption, distribution, metabolism, excretion and toxicity (ADMET) -- are essential to model compound behaviour, activity and interactions in the organism. Although several methods exist, the majority of them do not provide an appropriate model's personalisation, yielding to bias and lack of generalisation to new data since the chemical space usually shifts from application to application. This fact leads to low predictive performance when completely new data is being tested by the model. The area of Automated Machine Learning (AutoML) emerged aiming to solve this issue, outputting tailored ML algorithms to the data at hand. Although an important task, AutoML has not been practically used to assist cheminformatics and computational chemistry researchers often, with just a few works related to the field. To address these challenges, this work introduces Auto-ADMET, an interpretable evolutionary-based AutoML method for chemical ADMET property prediction. Auto-ADMET employs a Grammar-based Genetic Programming (GGP) method with a Bayesian Network Model to achieve comparable or better predictive performance against three alternative methods -- standard GGP method, pkCSM and XGBOOST model -- on 12 benchmark chemical ADMET property prediction datasets. The use of a Bayesian Network model on Auto-ADMET's evolutionary process assisted in both shaping the search procedure and interpreting the causes of its AutoML performance.

This paper presents a multi-objective version of the Cat Swarm Optimization Algorithm called the Grid-based Multi-objective Cat Swarm Optimization Algorithm (GMOCSO). Convergence and diversity preservation are the two main goals pursued by modern multi-objective algorithms to yield robust results. To achieve these goals, we first replace the roulette wheel method of the original CSO algorithm with a greedy method. Then, two key concepts from Pareto Archived Evolution Strategy Algorithm (PAES) are adopted: the grid system and double archive strategy. Several test functions and a real-world scenario called the Pressure vessel design problem are used to evaluate the proposed algorithm's performance. In the experiment, the proposed algorithm is compared with other well-known algorithms using different metrics such as Reversed Generational Distance, Spacing metric, and Spread metric. The optimization results show the robustness of the proposed algorithm, and the results are further confirmed using statistical methods and graphs. Finally, conclusions and future directions were presented..

Land degradation and air pollution are primarily caused by the salinization of soil and desertification that occurs from the drying of salinity lakes and the release of dust into the atmosphere because of their dried bottom. The complete drying up of a lake has caused a community environmental catastrophe. In this study, we presented an optimization problem to determine the total surface runoff to maintain the level of salinity lake (Urmia Lake). The proposed process has two key stages: identifying the influential factors in determining the lake water level using sensitivity analysis approaches based upon historical data and optimizing the effective variable to stabilize the lake water level under changing design variables. Based upon the Sobol'-Jansen and Morris techniques, the groundwater level and total surface runoff flow are highly effective with nonlinear and interacting impacts of the lake water level. As a result of the sensitivity analysis, we found that it may be possible to effectively manage lake levels by adjusting total surface runoff. We used genetic algorithms, non-linear optimization, and pattern search techniques to solve the optimization problem. Furthermore, the lake level constraint is established based on a pattern as a constant number every month. In order to maintain a consistent pattern of lake levels, it is necessary to increase surface runoff by approximately 8.7 times during filling season. It is necessary to increase this quantity by 33.5 times during the draining season. In the future, the results may serve as a guide for the rehabilitation of the lake.