Autodock is a widely used molecular modeling tool which predicts how small molecules bind to a receptor of known 3D structure. The current version of AutoDock uses meta-heuristic algorithms in combination with local search methods for doing the conformation search. Appropriate settings of hyperparameters in these algorithms are important, particularly for novice users who often find it hard to identify the best configuration. In this work, we design a surrogate based multi-objective algorithm to help such users by automatically tuning hyperparameter settings. The proposed method iteratively uses a radial basis function model and non-dominated sorting to evaluate the sampled configurations during the search phase. Our experimental results using Autodock show that the introduced component is practical and effective.

We propose and analyze a self-adaptive version of the $(1,\lambda)$ evolutionary algorithm in which the current mutation rate is part of the individual and thus also subject to mutation. A rigorous runtime analysis on the OneMax benchmark function reveals that a simple local mutation scheme for the rate leads to an expected optimization time (number of fitness evaluations) of $O(n\lambda/\log\lambda+n\log n)$ when $\lambda$ is at least $C \ln n$ for some constant $C > 0$. For all values of $\lambda \ge C \ln n$, this performance is asymptotically best possible among all $\lambda$-parallel mutation-based unbiased black-box algorithms. Our result shows that self-adaptation in evolutionary computation can find complex optimal parameter settings on the fly. At the same time, it proves that a relatively complicated self-adjusting scheme for the mutation rate proposed by Doerr, Gie{\ss}en, Witt, and Yang~(GECCO~2017) can be replaced by our simple endogenous scheme. On the technical side, the paper contributes new tools for the analysis of two-dimensional drift processes arising in the analysis of dynamic parameter choices in EAs, including bounds on occupation probabilities in processes with non-constant drift.

Non-dominated sorting genetic algorithm II (NSGA-II) does well in dealing with multi-objective problems. When evaluating validity of an algorithm for multi-objective problems, two kinds of indices are often considered simultaneously, i.e. the convergence to Pareto Front and the distribution characteristic. The crowding distance in the standard NSGA-II has the property that solutions within a cubic have the same crowding distance, which has no contribution to the convergence of the algorithm. Actually the closer to the Pareto Front a solution is, the higher priority it should have. In the paper, the crowding distance is redefined while keeping almost all the advantages of the original one. Moreover, the speed of converging to the Pareto Front is faster. Finally, the improvement is proved to be effective by applying it to solve nine Benchmark problems.

Sentiment analysis (SA) is a task related to understanding people's feelings in written text; the starting point would be to identify the polarity level (positive, neutral or negative) of a given text, moving on to identify emotions or whether a text is humorous or not. This task has been the subject of several research competitions in a number of languages, e.g., English, Spanish, and Arabic, among others. In this contribution, we propose an SA system, namely EvoMSA, that unifies our participating systems in various SA competitions, making it domain independent and multilingual by processing text using only language-independent techniques. EvoMSA is a classifier, based on Genetic Programming, that works by combining the output of different text classifiers and text models to produce the final prediction. We analyze EvoMSA, with its parameters fixed, on different SA competitions to provide a global overview of its performance, and as the results show, EvoMSA is competitive obtaining top rankings in several SA competitions. Furthermore, we performed an analysis of EvoMSA's components to measure their contribution to the performance; the idea is to facilitate a practitioner or newcomer to implement a competitive SA classifier. Finally, it is worth to mention that EvoMSA is available as open source software.

Inferring universal laws of the environment is an important ability of human intelligence as well as a symbol of general AI. In this paper, we take a step toward this goal such that we introduce a new challenging problem of inferring invariant physical equation from visual scenarios. For instance, teaching a machine to automatically derive the gravitational acceleration formula by watching a free-falling object. To tackle this challenge, we present a novel pipeline comprised of an Observer Engine and a Physicist Engine by respectively imitating the actions of an observer and a physicist in the real world. Generally, the Observer Engine watches the visual scenarios and then extracting the physical properties of objects. The Physicist Engine analyses these data and then summarizing the inherent laws of object dynamics. Specifically, the learned laws are expressed by mathematical equations such that they are more interpretable than the results given by common probabilistic models. Experiments on synthetic videos have shown that our pipeline is able to discover physical equations on various physical worlds with different visual appearances.

It has long been observed that for practically any computational problem that has been intensely studied, different instances are best solved using different algorithms. This is particularly pronounced for computationally hard problems, where in most cases, no single algorithm defines the state of the art; instead, there is a set of algorithms with complementary strengths. This performance complementarity can be exploited in various ways, one of which is based on the idea of selecting, from a set of given algorithms, for each problem instance to be solved the one expected to perform best. The task of automatically selecting an algorithm from a given set is known as the per-instance algorithm selection problem and has been intensely studied over the past 15 years, leading to major improvements in the state of the art in solving a growing number of discrete combinatorial problems, including propositional satisfiability and AI planning. Per-instance algorithm selection also shows much promise for boosting performance in solving continuous and mixed discrete/continuous optimisation problems. This survey provides an overview of research in automated algorithm selection, ranging from early and seminal works to recent and promising application areas. Different from earlier work, it covers applications to discrete and continuous problems, and discusses algorithm selection in context with conceptually related approaches, such as algorithm configuration, scheduling or portfolio selection. Since informative and cheaply computable problem instance features provide the basis for effective per-instance algorithm selection systems, we also provide an overview of such features for discrete and continuous problems. Finally, we provide perspectives on future work in the area and discuss a number of open research challenges.

The typical pipeline for a supervised machine learning project involves firstly the collection of a significant sample of labelled examples typically referred to as training data. Depending on whether the labels are continuous or categorical, the supervised learning task is known as regression or classification respectively. Next, once the training data is sufficiently clean and complete, it is used to directly build a predictive model using the machine learning algorithm of choice. The predictive model is then used to label new unlabelled examples, and if the labels of the new examples are known a priori by the user (but not used by the learning algorithm) then the predictive accuracy of the model can be evaluated. Different models can therefore be directly compared. In the usual case, the training data is "real", i.e. the model is learned directly from labelled examples that were collected specifically for that purpose. However, quite frequently, modifications are made to the training data after it is collected. For example, it is standard practice to remove outlier examples and normalise numeric values. Moreover, the machine learning algorithm itself may specify modifications to the training data.

The algorithm follows a protocol that the researchers refer to as biomimetic and which encodes quantum behaviours adapted to the same behaviours of living systems. Quantum biomimetics involves reproducing in quantum systems certain properties exclusive to living beings, and this research group had previously managed to imitate life, natural selection, learning and memory by means of quantum systems. This research aimed, as the authors themselves describe, "to design a set of quantum algorithms based on the imitation of biological processes, which take place in complex organisms, and transfer them to a quantum scale, so we were only trying to imitate the key aspects in these processes." In the scenario of artificial life that they designed, a set of models of simple organisms are capable of accomplishing the most common phases of life in a controlled virtual environment, and have proven that microscopic quantum systems are able to encode quantum characteristics and biological behaviours that are normally associated with living systems and natural selection. The models of organism designed were coined as units of quantum life, each one of which is made up of two qubits that act as genotype and phenotype, respectively, and where the genotype contains the information that describes the type of living unit, and this information is transmitted from generation to generation.

Inverse design is an outstanding challenge in disordered systems with multiple length scales such as polymers, particularly when designing polymers with desired phase behavior. We demonstrate high-accuracy tuning of poly(2-oxazoline) cloud point via machine learning. With a design space of four repeating units and a range of molecular masses, we achieve an accuracy of 4 {\deg}C root mean squared error (RMSE) in a temperature range of 24-90 {\deg}C, employing gradient boosting with decision trees. The RMSE is >3x better than linear and polynomial regression. We perform inverse design via particle-swarm optimization, predicting and synthesizing 17 polymers with constrained design at 4 target cloud points from 37 to 80 {\deg}C. Our approach challenges the status quo in polymer design with a machine learning algorithm, that is capable of fast and systematic discovery of new polymers.

Abstract--As an emerging field, Automated Machine Learning (AutoML) aims to reduce or eliminate manual operations that require expertise in machine learning. In this paper, a graphbased architectureis employed to represent flexible combinations of ML models, which provides a large searching space compared to tree-based and stacking-based architectures. Based on this, an evolutionary algorithm is proposed to search for the best architecture, where the mutation and heredity operators are the key for architecture evolution. With Bayesian hyper-parameter optimization, the proposed approach can automate the workflow of machine learning. On the PMLB dataset, the proposed approach shows the state-of-the-art performance compared with TPOT, Autostacker, and auto-sklearn. Some of the optimized models are with complex structures which are difficult to obtain in manual design. I. INTRODUCTION Various models have been thoroughly investigated by the machine learning (ML) community. In theory, these models are general and applicable to both academia and industry. However, it could be time-consuming to build a solution on a specific ML task, even for a ML expert.