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Marc Kaufmann, Maxime Larcher, Johannes Lengler, Xun Zou

We study the $(1:s+1)$ success rule for controlling the population size of the $(1,\lambda)$-EA. It was shown by Hevia Fajardo and Sudholt that this parameter control mechanism can run into problems for large $s$ if the fitness landscape is too easy. They conjectured that this problem is worst for the OneMax benchmark, since in some well-established sense OneMax is known to be the easiest fitness landscape. In this paper we disprove this conjecture and show that OneMax is not the easiest fitness landscape with respect to finding improving steps. As a consequence, we show that there exists $s$ and $\varepsilon$ such that the self-adjusting $(1,\lambda)$-EA with $(1:s+1)$-rule optimizes OneMax efficiently when started with $\varepsilon n$ zero-bits, but does not find the optimum in polynomial time on Dynamic BinVal. Hence, we show that there are landscapes where the problem of the $(1:s+1)$-rule for controlling the population size of the $(1, \lambda)$-EA is more severe than for OneMax.

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Marc Kaufmann, Maxime Larcher, Johannes Lengler, Xun Zou

We study the $(1,\lambda)$-EA with mutation rate $c/n$ for $c\le 1$, where the population size is adaptively controlled with the $(1:s+1)$-success rule. Recently, Hevia Fajardo and Sudholt have shown that this setup with $c=1$ is efficient on \onemax for $s<1$, but inefficient if $s \ge 18$. Surprisingly, the hardest part is not close to the optimum, but rather at linear distance. We show that this behavior is not specific to \onemax. If $s$ is small, then the algorithm is efficient on all monotone functions, and if $s$ is large, then it needs superpolynomial time on all monotone functions. In the former case, for $c<1$ we show a $O(n)$ upper bound for the number of generations and $O(n\log n)$ for the number of function evaluations, and for $c=1$ we show $O(n\log n)$ generations and $O(n^2\log\log n)$ evaluations. We also show formally that optimization is always fast, regardless of $s$, if the algorithm starts in proximity of the optimum. All results also hold in a dynamic environment where the fitness function changes in each generation.

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Ke Liu, Zekun Ni, Zhenyu Zhou, Suocheng Tan, Xun Zou, Haoming Xing, Xiangyan Sun, Qi Han, Junqiu Wu, Jie Fan

Molecular modeling is an important topic in drug discovery. Decades of research have led to the development of high quality scalable molecular force fields. In this paper, we show that neural networks can be used to train an universal approximator for energy potential functions. By incorporating a fully automated training process we have been able to train smooth, differentiable, and predictive potential functions on large scale crystal structures. A variety of tests have also performed to show the superiority and versatility of the machine-learned model.

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Johannes Lengler, Xun Zou

Pseudo-Boolean monotone functions are unimodal functions which are trivial to optimize for some hillclimbers, but are challenging for a surprising number of evolutionary algorithms (EAs). A general trend is that EAs are efficient if parameters like the mutation rate are set conservatively, but may need exponential time otherwise. In particular, it was known that the $(1+1)$-EA and the $(1+\lambda)$-EA can optimize every monotone function in pseudolinear time if the mutation rate is $c/n$ for some $c<1$, but they need exponential time for some monotone functions for $c>2.2$. The second part of the statement was also known for the $(\mu+1)$-EA. In this paper we show that the first statement does not apply to the $(\mu+1)$-EA. More precisely, we prove that for every constant $c>0$ there is a constant integer $\mu_0$ such that the $(\mu+1)$-EA with mutation rate $c/n$ and population size $\mu_0\le\mu\le n$ needs superpolynomial time to optimize some monotone functions. Thus, increasing the population size by just a constant has devastating effects on the performance. This is in stark contrast to many other benchmark functions on which increasing the population size either increases the performance significantly, or affects performance mildly. The reason why larger populations are harmful lies in the fact that larger populations may temporarily decrease selective pressure on parts of the population. This allows unfavorable mutations to accumulate in single individuals and their descendants. If the population moves sufficiently fast through the search space, such unfavorable descendants can become ancestors of future generations, and the bad mutations are preserved. Remarkably, this effect only occurs if the population renews itself sufficiently fast, which can only happen far away from the optimum. This is counter-intuitive since usually optimization gets harder as we approach the optimum.

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