De novo molecular design attempts to search over the chemical space for molecules with the desired property. Recently, deep learning has gained considerable attention as a promising approach to solve the problem. In this paper, we propose genetic expert-guided learning (GEGL), a simple yet novel framework for training a deep neural network (DNN) to generate highly-rewarding molecules. Our main idea is to design a "genetic expert improvement" procedure, which generates high-quality targets for imitation learning of the DNN. Extensive experiments show that GEGL significantly improves over state-of-the-art methods. For example, GEGL manages to solve the penalized octanol-water partition coefficient optimization with a score of 31.40, while the best-known score in the literature is 27.22. Besides, for the GuacaMol benchmark with 20 tasks, our method achieves the highest score for 19 tasks, in comparison with state-of-the-art methods, and newly obtains the perfect score for three tasks. Our training code is available at https://github.com/

Autonomous spacecraft maneuver planning using an evolutionary algorithmic approach is investigated. Simulated spacecraft were placed into four different initial orbits. Each was allowed a string of thirty delta-v impulse maneuvers in six cartesian directions, the positive and negative x, y and z directions. The goal of the spacecraft maneuver string was to, starting from some non-polar starting orbit, place the spacecraft into a polar, low eccentricity orbit. A genetic algorithm was implemented, using a mating, fitness, mutation and crossover scheme for impulse strings. The genetic algorithm was successfully able to produce this result for all the starting orbits. Performance and future work is also discussed.

Civil engineering structures such as buildings, bridges, stadiums, and offshore structures play an import role in our daily life. However, constructing these structures requires lots of budget. Thus, how to cost-efficiently design structures satisfying all required design constraints is an important factor to structural engineers. Traditionally, mathematical gradient-based optimal techniques have been applied to the design of optimal structures. While, many practical engineering optimal problems are very complex and hard to solve by traditional method.

Submodular functions allow to model many real-world optimisation problems. This paper introduces approaches for computing diverse sets of high quality solutions for submodular optimisation problems. We first present diversifying greedy sampling approaches and analyse them with respect to the diversity measured by entropy and the approximation quality of the obtained solutions. Afterwards, we introduce an evolutionary diversity optimisation approach to further improve diversity of the set of solutions. We carry out experimental investigations on popular submodular benchmark functions that show that the combined approaches achieve high quality solutions of large diversity.

We present a novel Auxiliary Truth enhanced Genetic Algorithm (GA) that uses logical or mathematical constraints as a means of data augmentation as well as to compute loss (in conjunction with the traditional MSE), with the aim of increasing both data efficiency and accuracy of symbolic regression (SR) algorithms. Our method, logic-guided genetic algorithm (LGGA), takes as input a set of labelled data points and auxiliary truths (ATs) (mathematical facts known a priori about the unknown function the regressor aims to learn) and outputs a specially generated and curated dataset that can be used with any SR method. Three key insights underpin our method: first, SR users often know simple ATs about the function they are trying to learn. Second, whenever an SR system produces a candidate equation inconsistent with these ATs, we can compute a counterexample to prove the inconsistency, and further, this counterexample may be used to augment the dataset and fed back to the SR system in a corrective feedback loop. Third, the value addition of these ATs is that their use in both the loss function and the data augmentation process leads to better rates of convergence, accuracy, and data efficiency. We evaluate LGGA against state-of-the-art SR tools, namely, Eureqa and TuringBot on 16 physics equations from "The Feynman Lectures on Physics" book. We find that using these SR tools in conjunction with LGGA results in them solving up to 30.0% more equations, needing only a fraction of the amount of data compared to the same tool without LGGA, i.e., resulting in up to a 61.9% improvement in data efficiency.

Distributed Constraint Optimization Problems (DCOPs) are a widely studied framework for coordinating interactions in cooperative multi-agent systems. In classical DCOPs, variables owned by agents are assumed to be discrete. However, in many applications, such as target tracking or sleep scheduling in sensor networks, continuous-valued variables are more suitable than discrete ones. To better model such applications, researchers have proposed Continuous DCOPs (C-DCOPs), an extension of DCOPs, that can explicitly model problems with continuous variables. The state-of-the-art approaches for solving C-DCOPs experience either onerous memory or computation overhead and unsuitable for non-differentiable optimization problems. To address this issue, we propose a new C-DCOP algorithm, namely Particle Swarm Optimization Based C-DCOP (PCD), which is inspired by Particle Swarm Optimization (PSO), a well-known centralized population-based approach for solving continuous optimization problems. In recent years, population-based algorithms have gained significant attention in classical DCOPs due to their ability in producing high-quality solutions. Nonetheless, to the best of our knowledge, this class of algorithms has not been utilized to solve C-DCOPs and there has been no work evaluating the potential of PSO in solving classical DCOPs or C-DCOPs. In light of this observation, we adapted PSO, a centralized algorithm, to solve C-DCOPs in a decentralized manner. The resulting PCD algorithm not only produces good-quality solutions but also finds solutions without any requirement for derivative calculations. Moreover, we design a crossover operator that can be used by PCD to further improve the quality of solutions found. Finally, we theoretically prove that PCD is an anytime algorithm and empirically evaluate PCD against the state-of-the-art C-DCOP algorithms in a wide variety of benchmarks.

The challenge of robotic reproduction -- making of new robots by recombining two existing ones -- has been recently cracked and physically evolving robot systems have come within reach. Here we address the next big hurdle: producing an adequate brain for a newborn robot. In particular, we address the task of targeted locomotion which is arguably a fundamental skill in any practical implementation. We introduce a controller architecture and a generic learning method to allow a modular robot with an arbitrary shape to learn to walk towards a target and follow this target if it moves. Our approach is validated on three robots, a spider, a gecko, and their offspring, in three real-world scenarios.

In literature, Clustered Shortest-Path Tree Problem (CluSPT) is an NP-hard problem. Previous studies often search for an optimal solution in relatively large space. To enhance the performance of the search process, two approaches are proposed: the first approach seeks for solutions as a set of edges. From the original graph, we generate a new graph whose vertex set's cardinality is much smaller than that of the original one. Consequently, an effective Evolutionary Algorithm (EA) is proposed for solving CluSPT. The second approach looks for vertex-based solutions. The search space of the CluSPT is transformed into 2 nested search spaces (NSS). With every candidate in the high-level optimization, the search engine in the lower level will find a corresponding candidate to combine with it to create the best solution for CluSPT. Accordingly, Nested Local Search EA (N-LSEA) is introduced to search for the optimal solution on the NSS. When solving this model in lower level by N-LSEA, variety of similar tasks are handled. Thus, Multifactorial Evolutionary Algorithm applied in order to enhance the implicit genetic transfer across these optimizations. Proposed algorithms are conducted on a series of datasets and the obtained results demonstrate superior efficiency in comparison to previous scientific works.

Many real-life problems are represented as a black-box, i.e., the internal workings are inaccessible or a closed-form mathematical expression of the likelihood function cannot be defined. For continuous random variables likelihood-free inference problems can be solved by a group of methods under the name of Approximate Bayesian Computation (ABC). However, a similar approach for discrete random variables is yet to be formulated. Here, we aim to fill this research gap. We propose to use a population-based MCMC ABC framework. Further, we present a valid Markov kernel, and propose a new kernel that is inspired by Differential Evolution. We assess the proposed approach on a problem with the known likelihood function, namely, discovering the underlying diseases based on a QMR-DT Network, and three likelihood-free inference problems: (i) the QMR-DT Network with the unknown likelihood function, (ii) learning binary neural network, and (iii) Neural Architecture Search. The obtained results indicate the high potential of the proposed framework and the superiority of the new Markov kernel.

For a successful business, engaging in an effective campaign is a key task for marketers. Most previous studies used various mathematical models to segment customers without considering the correlation between customer segmentation and a campaign. This work presents a conceptual model by studying the significant campaign-dependent variables of customer targeting in customer segmentation context. In this way, the processes of customer segmentation and targeting thus can be linked and solved together. The outcomes of customer segmentation of this study could be more meaningful and relevant for marketers. This investigation applies a customer life time value (LTV) model to assess the fitness between targeted customer groups and marketing strategies. To integrate customer segmentation and customer targeting, this work uses the genetic algorithm (GA) to determine the optimized marketing strategy. Later, we suggest using C&RT (Classification and Regression Tree) in SPSS PASW Modeler as the replacement to Genetic Algorithm technique to accomplish these results. We also suggest using LOSSYCOUNTING and Counting Bloom Filter to dynamically design the right and up-to-date offer to the right customer.