Over the past decade, climate change has become an increasing problem with one of the major contributing factors being carbon dioxide (CO2) emissions; almost 51% of total US carbon emissions are from factories. Current materials used in CO2 capture are lacking either in efficiency, sustainability, or cost. Electrocatalysis of CO2 is a new approach where CO2 can be reduced and the components used industrially as fuel, saving transportation costs, creating financial incentives. Metal Organic Frameworks (MOFs) are crystals made of organo-metals that adsorb, filter, and electrocatalyze CO2. The current available MOFs for capture & electrocatalysis are expensive to manufacture and inefficient at capture. The goal therefore is to computationally design a MOF that can adsorb CO2 and catalyze carbon monoxide & oxygen with low cost. A novel active transfer learning neural network was developed, utilizing transfer learning due to limited available data on 15 MOFs. Using the Cambridge Structural Database with 10,000 MOFs, the model used incremental mutations to fit a trained fitness hyper-heuristic function. Eventually, a Selenium MOF (C18MgO25Se11Sn20Zn5) was converged on. Through analysis of predictions & literature, the converged MOF was shown to be more effective & more synthetically accessible than existing MOFs, showing the model had an understanding of effective electrocatalytic structures in the material space. This novel network can be implemented for other gas separations and catalysis applications that have limited training accessible datasets.

Federated learning (FL) is an emerging paradigm for training deep neural networks (DNNs) in distributed manners. Current FL approaches all suffer from high communication overhead and information leakage. In this work, we present a federated learning algorithm based on evolution strategies (FedES), a zeroth-order training method. Instead of transmitting model parameters, FedES only communicates loss values, and thus has very low communication overhead. Moreover, a third party is unable to estimate gradients without knowing the pre-shared seed, which protects data privacy. Experimental results demonstrate FedES can achieve the above benefits while keeping convergence performance the same as that with back propagation methods.

This paper revisits datasets and evaluation criteria for Symbolic Regression (SR), specifically focused on its potential for scientific discovery. Focused on a set of formulas used in the existing datasets based on Feynman Lectures on Physics, we recreate 120 datasets to discuss the performance of symbolic regression for scientific discovery (SRSD). For each of the 120 SRSD datasets, we carefully review the properties of the formula and its variables to design reasonably realistic sampling ranges of values so that our new SRSD datasets can be used for evaluating the potential of SRSD such as whether or not an SR method can (re)discover physical laws from such datasets. We also create another 120 datasets that contain dummy variables to examine whether SR methods can choose necessary variables only. Besides, we propose to use normalized edit distances (NED) between a predicted equation and the true equation trees for addressing a critical issue that existing SR metrics are either binary or errors between the target values and an SR model's predicted values for a given input. We conduct benchmark experiments on our new SRSD datasets using various representative SR methods. The experimental results show that we provide a more realistic performance evaluation, and our user study shows that the NED correlates with human judges significantly more than an existing SR metric.

Autonomous robot swarms must be able to make fast and accurate collective decisions, but speed and accuracy are known to be conflicting goals. While collective decision-making is widely studied in swarm robotics research, only few works on using methods of evolutionary computation to generate collective decision-making mechanisms exist. These works use task-specific fitness functions rewarding the accomplishment of the respective collective decision-making task. But task-independent rewards, such as for prediction error minimization, may promote the emergence of diverse and innovative solutions. We evolve collective decision-making mechanisms using a task-specific fitness function rewarding correct robot opinions, a task-independent reward for prediction accuracy, and a hybrid fitness function combining the two previous. In our simulations, we use the collective perception scenario, that is, robots must collectively determine which of two environmental features is more frequent. We show that evolution successfully optimizes fitness in all three scenarios, but that only the task-specific fitness function and the hybrid fitness function lead to the emergence of collective decision-making behaviors. In benchmark experiments, we show the competitiveness of the evolved decision-making mechanisms to the voter model and the majority rule and analyze the scalability of the decision-making mechanisms with problem difficulty.

Ant Colony Optimization (ACO) is a meta-heuristic algorithm that has been successfully applied to various Combinatorial Optimization Problems (COPs). Traditionally, customizing ACO for a specific problem requires the expert design of knowledge-driven heuristics. In this paper, we propose DeepACO, a generic framework that leverages deep reinforcement learning to automate heuristic designs. DeepACO serves to strengthen the heuristic measures of existing ACO algorithms and dispense with laborious manual design in future ACO applications. As a neural-enhanced meta-heuristic, DeepACO consistently outperforms its ACO counterparts on eight COPs using a single neural architecture and a single set of hyperparameters. As a Neural Combinatorial Optimization method, DeepACO performs better than or on par with problem-specific methods on canonical routing problems. Our code is publicly available at https://github.com/henry-yeh/DeepACO.

In this paper we propose a Particle Swarm Optimization algorithm combined with Novelty Search. Novelty Search finds novel place to search in the search domain and then Particle Swarm Optimization rigorously searches that area for global optimum solution. This method is never blocked in local optima because it is controlled by Novelty Search which is objective free. For those functions where there are many more local optima and second global optimum is far from true optimum, the present method works successfully. The present algorithm never stops until it searches entire search area. A series of experimental trials prove the robustness and effectiveness of the present algorithm on complex optimization test functions.

Estimation-of-distribution algorithms (EDAs) are optimization algorithms that learn a distribution on the search space from which good solutions can be sampled easily. A key parameter of most EDAs is the sample size (population size). If the population size is too small, the update of the probabilistic model builds on few samples, leading to the undesired effect of genetic drift. Too large population sizes avoid genetic drift, but slow down the process. Building on a recent quantitative analysis of how the population size leads to genetic drift, we design a smart-restart mechanism for EDAs. By stopping runs when the risk for genetic drift is high, it automatically runs the EDA in good parameter regimes. Via a mathematical runtime analysis, we prove a general performance guarantee for this smart-restart scheme. This in particular shows that in many situations where the optimal (problem-specific) parameter values are known, the restart scheme automatically finds these, leading to the asymptotically optimal performance. We also conduct an extensive experimental analysis. On four classic benchmark problems, we clearly observe the critical influence of the population size on the performance, and we find that the smart-restart scheme leads to a performance close to the one obtainable with optimal parameter values. Our results also show that previous theory-based suggestions for the optimal population size can be far from the optimal ones, leading to a performance clearly inferior to the one obtained via the smart-restart scheme. We also conduct experiments with PBIL (cross-entropy algorithm) on two combinatorial optimization problems from the literature, the max-cut problem and the bipartition problem. Again, we observe that the smart-restart mechanism finds much better values for the population size than those suggested in the literature, leading to a much better performance.

The potential of digital twin technology is yet to be fully realized due to its diversity and untapped potential. Digital twins enable systems' analysis, design, optimization, and evolution to be performed digitally or in conjunction with a cyber-physical approach to improve speed, accuracy, and efficiency over traditional engineering methods. Industry 4.0, factories of the future, and digital twins continue to benefit from the technology and provide enhanced efficiency within existing systems. Due to the lack of information and security standards associated with the transition to cyber digitization, cybercriminals have been able to take advantage of the situation. Access to a digital twin of a product or service is equivalent to threatening the entire collection. There is a robust interaction between digital twins and artificial intelligence tools, which leads to strong interaction between these technologies, so it can be used to improve the cybersecurity of these digital platforms based on their integration with these technologies. This study aims to investigate the role of artificial intelligence in providing cybersecurity for digital twin versions of various industries, as well as the risks associated with these versions. In addition, this research serves as a road map for researchers and others interested in cybersecurity and digital security.

Quality-Diversity (QD) methods are algorithms that aim to generate a set of diverse and high-performing solutions to a given problem. Originally developed for evolutionary robotics, most QD studies are conducted on a limited set of domains - mainly applied to locomotion, where the fitness and the behavior signal are dense. Grasping is a crucial task for manipulation in robotics. Despite the efforts of many research communities, this task is yet to be solved. Grasping cumulates unprecedented challenges in QD literature: it suffers from reward sparsity, behavioral sparsity, and behavior space misalignment. The present work studies how QD can address grasping. Experiments have been conducted on 15 different methods on 10 grasping domains, corresponding to 2 different robot-gripper setups and 5 standard objects. An evaluation framework that distinguishes the evaluation of an algorithm from its internal components has also been proposed for a fair comparison. The obtained results show that MAP-Elites variants that select successful solutions in priority outperform all the compared methods on the studied metrics by a large margin. We also found experimental evidence that sparse interaction can lead to deceptive novelty. To our knowledge, the ability to efficiently produce examples of grasping trajectories demonstrated in this work has no precedent in the literature.

Although inverse kinematics of serial manipulators is a well studied problem, challenges still exist in finding smooth feasible solutions that are also collision aware. Furthermore, with collaborative service robots gaining traction, different robotic systems have to work in close proximity. This means that the current inverse kinematics approaches do not have only to avoid collisions with themselves but also collisions with other robot arms. Therefore, we present a novel approach to compute inverse kinematics for serial manipulators that take into account different constraints while trying to reach a desired end-effector pose that avoids collisions with themselves and other arms. Unlike other constraint based approaches, we neither perform expensive inverse Jacobian computations nor do we require arms with redundant degrees of freedom. Instead, we formulate different constraints as weighted cost functions to be optimized by a non-linear optimization solver. Our approach is superior to the state-of-the-art CollisionIK in terms of collision avoidance in the presence of multiple arms in confined spaces with no collisions occurring in all the experimental scenarios. When the probability of collision is low, our approach shows better performance at trajectory tracking as well. Additionally, our approach is capable of simultaneous yet decentralized control of multiple arms for trajectory tracking in intersecting workspace without any collisions.