Chao Qian

Ke Xue, Jiacheng Xu, Lei Yuan et al.

Automated algorithm configuration relieves users from tedious, trial-and-error tuning tasks. A popular algorithm configuration tuning paradigm is dynamic algorithm configuration (DAC), in which an agent learns dynamic configuration policies across instances by reinforcement learning (RL). However, in many complex algorithms, there may exist different types of configuration hyperparameters, and such heterogeneity may bring difficulties for classic DAC which uses a single-agent RL policy. In this paper, we aim to address this issue and propose multi-agent DAC (MA-DAC), with one agent working for one type of configuration hyperparameter. MA-DAC formulates the dynamic configuration of a complex algorithm with multiple types of hyperparameters as a contextual multi-agent Markov decision process and solves it by a cooperative multi-agent RL (MARL) algorithm. To instantiate, we apply MA-DAC to a well-known optimization algorithm for multi-objective optimization problems. Experimental results show the effectiveness of MA-DAC in not only achieving superior performance compared with other configuration tuning approaches based on heuristic rules, multi-armed bandits, and single-agent RL, but also being capable of generalizing to different problem classes. Furthermore, we release the environments in this paper as a benchmark for testing MARL algorithms, with the hope of facilitating the application of MARL.

Ke Xue, Yutong Wang, Cong Guan et al.

Generating agents that can achieve zero-shot coordination (ZSC) with unseen partners is a new challenge in cooperative multi-agent reinforcement learning (MARL). Recently, some studies have made progress in ZSC by exposing the agents to diverse partners during the training process. They usually involve self-play when training the partners, implicitly assuming that the tasks are homogeneous. However, many real-world tasks are heterogeneous, and hence previous methods may be inefficient. In this paper, we study the heterogeneous ZSC problem for the first time and propose a general method based on coevolution, which coevolves two populations of agents and partners through three sub-processes: pairing, updating and selection. Experimental results on various heterogeneous tasks highlight the necessity of considering the heterogeneous setting and demonstrate that our proposed method is a promising solution for heterogeneous ZSC tasks.

Lei Song, Ke Xue, Xiaobin Huang et al.

Bayesian optimization (BO) is a class of popular methods for expensive black-box optimization, and has been widely applied to many scenarios. However, BO suffers from the curse of dimensionality, and scaling it to high-dimensional problems is still a challenge. In this paper, we propose a variable selection method MCTS-VS based on Monte Carlo tree search (MCTS), to iteratively select and optimize a subset of variables. That is, MCTS-VS constructs a low-dimensional subspace via MCTS and optimizes in the subspace with any BO algorithm. We give a theoretical analysis of the general variable selection method to reveal how it can work. Experiments on high-dimensional synthetic functions and real-world problems (i.e., NAS-bench problems and MuJoCo locomotion tasks) show that MCTS-VS equipped with a proper BO optimizer can achieve state-of-the-art performance.

Chao Qian

Clustering is a fundamental problem in many areas, which aims to partition a given data set into groups based on some distance measure, such that the data points in the same group are similar while that in different groups are dissimilar. Due to its importance and NP-hardness, a lot of methods have been proposed, among which evolutionary algorithms are a class of popular ones. Evolutionary clustering has found many successful applications, but all the results are empirical, lacking theoretical support. This paper fills this gap by proving that the approximation performance of the GSEMO (a simple multi-objective evolutionary algorithm) for solving four formulations of clustering, i.e., $k$-tMM, $k$-center, discrete $k$-median and $k$-means, can be theoretically guaranteed. Furthermore, we consider clustering under fairness, which tries to avoid algorithmic bias, and has recently been an important research topic in machine learning. We prove that for discrete $k$-median clustering under individual fairness, the approximation performance of the GSEMO can be theoretically guaranteed with respect to both the objective function and the fairness constraint.

Yunqi Shi, Xi Lin, Zhiang Wang et al.

This work introduces the Re$^{\text{2}}$MaP method, which generates expert-quality macro placements through recursively prototyping and packing tree-based relocating. We first perform multi-level macro grouping and PPA-aware cell clustering to produce a unified connection matrix that captures both wirelength and dataflow among macros and clusters. Next, we use DREAMPlace to build a mixed-size placement prototype and obtain reference positions for each macro and cluster. Based on this prototype, we introduce ABPlace, an angle-based analytical method that optimizes macro positions on an ellipse to distribute macros uniformly near chip periphery, while optimizing wirelength and dataflow. A packing tree-based relocating procedure is then designed to jointly adjust the locations of macro groups and the macros within each group, by optimizing an expertise-inspired cost function that captures various design constraints through evolutionary search. Re$^{\text{2}}$MaP repeats the above process: Only a subset of macro groups are positioned in each iteration, and the remaining macros are deferred to the next iteration to improve the prototype's accuracy. Using a well-established backend flow with sufficient timing optimizations, Re$^{\text{2}}$MaP achieves up to 22.22% (average 10.26%) improvement in worst negative slack (WNS) and up to 97.91% (average 33.97%) improvement in total negative slack (TNS) compared to the state-of-the-art academic placer Hier-RTLMP. It also ranks higher on WNS, TNS, power, design rule check (DRC) violations, and runtime than the conference version ReMaP, across seven tested cases. Our code is available at https://github.com/lamda-bbo/Re2MaP.

Shukuan Wang, Ke Xue, Lei Song et al.

Bayesian optimization (BO) is a popular method for computationally expensive black-box optimization. However, traditional BO methods need to solve new problems from scratch, leading to slow convergence. Recent studies try to extend BO to a transfer learning setup to speed up the optimization, where search space transfer is one of the most promising approaches and has shown impressive performance on many tasks. However, existing search space transfer methods either lack an adaptive mechanism or are not flexible enough, making it difficult to efficiently identify promising search space during the optimization process. In this paper, we propose a search space transfer learning method based on Monte Carlo tree search (MCTS), called MCTS-transfer, to iteratively divide, select, and optimize in a learned subspace. MCTS-transfer can not only provide a well-performing search space for warm-start but also adaptively identify and leverage the information of similar source tasks to reconstruct the search space during the optimization process. Experiments on synthetic functions, real-world problems, Design-Bench and hyper-parameter optimization show that MCTS-transfer can demonstrate superior performance compared to other search space transfer methods under different settings. Our code is available at \url{https://github.com/lamda-bbo/mcts-transfer}.

Jinming Fan, Chao Qian, Shaodong Zhou

A Lewis-mode group contribution method (LGC) -- multi-stage Bayesian neural network (msBNN) -- evolutionary algorithm (EA) framework is reported for rational design of D-Pi-A type organic small-molecule nonlinear optical materials is presented. Upon combination of msBNN and corrected Lewis-mode group contribution method (cLGC), different optical properties of molecules are afforded accurately and efficiently - by using only a small data set for training. Moreover, by employing the EA model designed specifically for LGC, structural search is well achievable. The logical origins of the well performance of the framework are discussed in detail. Considering that such a theory guided, machine learning framework combines chemical principles and data-driven tools, most likely, it will be proven efficient to solve molecular design related problems in wider fields.

Xiaobin Huang, Lei Song, Ke Xue et al.

Bayesian optimization (BO) is a sample-efficient method and has been widely used for optimizing expensive black-box functions. Recently, there has been a considerable interest in BO literature in optimizing functions that are affected by context variable in the environment, which is uncontrollable by decision makers. In this paper, we focus on the optimization of functions' expectations over continuous context variable, subject to an unknown distribution. To address this problem, we propose two algorithms that employ kernel density estimation to learn the probability density function (PDF) of continuous context variable online. The first algorithm is simpler, which directly optimizes the expectation under the estimated PDF. Considering that the estimated PDF may have high estimation error when the true distribution is complicated, we further propose the second algorithm that optimizes the distributionally robust objective. Theoretical results demonstrate that both algorithms have sub-linear Bayesian cumulative regret on the expectation objective. Furthermore, we conduct numerical experiments to empirically demonstrate the effectiveness of our algorithms.

Lei Yuan, Zi-Qian Zhang, Ke Xue et al.

Cooperative multi-agent reinforcement learning (CMARL) has shown to be promising for many real-world applications. Previous works mainly focus on improving coordination ability via solving MARL-specific challenges (e.g., non-stationarity, credit assignment, scalability), but ignore the policy perturbation issue when testing in a different environment. This issue hasn't been considered in problem formulation or efficient algorithm design. To address this issue, we firstly model the problem as a limited policy adversary Dec-POMDP (LPA-Dec-POMDP), where some coordinators from a team might accidentally and unpredictably encounter a limited number of malicious action attacks, but the regular coordinators still strive for the intended goal. Then, we propose Robust Multi-Agent Coordination via Evolutionary Generation of Auxiliary Adversarial Attackers (ROMANCE), which enables the trained policy to encounter diversified and strong auxiliary adversarial attacks during training, thus achieving high robustness under various policy perturbations. Concretely, to avoid the ego-system overfitting to a specific attacker, we maintain a set of attackers, which is optimized to guarantee the attackers high attacking quality and behavior diversity. The goal of quality is to minimize the ego-system coordination effect, and a novel diversity regularizer based on sparse action is applied to diversify the behaviors among attackers. The ego-system is then paired with a population of attackers selected from the maintained attacker set, and alternately trained against the constantly evolving attackers. Extensive experiments on multiple scenarios from SMAC indicate our ROMANCE provides comparable or better robustness and generalization ability than other baselines.

Chao Qian, Dan-Xuan Liu, Zhi-Hua Zhou

Given a ground set of items, the result diversification problem aims to select a subset with high "quality" and "diversity" while satisfying some constraints. It arises in various real-world artificial intelligence applications, such as web-based search, document summarization and feature selection, and also has applications in other areas, e.g., computational geometry, databases, finance and operations research. Previous algorithms are mainly based on greedy or local search. In this paper, we propose to reformulate the result diversification problem as a bi-objective maximization problem, and solve it by a multi-objective evolutionary algorithm (EA), i.e., the GSEMO. We theoretically prove that the GSEMO can achieve the (asymptotically) optimal theoretical guarantees under both static and dynamic environments. For cardinality constraints, the GSEMO can achieve the optimal polynomial-time approximation ratio, $1/2$. For more general matroid constraints, the GSEMO can achieve an asymptotically optimal polynomial-time approximation ratio, $1/2-ε/(4n)$, where $ε>0$ and $n$ is the size of the ground set of items. Furthermore, when the objective function (i.e., a linear combination of quality and diversity) changes dynamically, the GSEMO can maintain this approximation ratio in polynomial running time, addressing the open question proposed by Borodin. This also theoretically shows the superiority of EAs over local search for solving dynamic optimization problems for the first time, and discloses the robustness of the mutation operator of EAs against dynamic changes. Experiments on the applications of web-based search, multi-label feature selection and document summarization show the superior performance of the GSEMO over the state-of-the-art algorithms (i.e., the greedy algorithm and local search) under both static and dynamic environments.

Yu-Ren Liu, Yi-Qi Hu, Hong Qian et al.

Recent advances in derivative-free optimization allow efficient approximation of the global-optimal solutions of sophisticated functions, such as functions with many local optima, non-differentiable and non-continuous functions. This article describes the ZOOpt (Zeroth Order Optimization) toolbox that provides efficient derivative-free solvers and is designed easy to use. ZOOpt provides single-machine parallel optimization on the basis of python core and multi-machine distributed optimization for time-consuming tasks by incorporating with the Ray framework -- a famous platform for building distributed applications. ZOOpt particularly focuses on optimization problems in machine learning, addressing high-dimensional and noisy problems such as hyper-parameter tuning and direct policy search. The toolbox is maintained toward a ready-to-use tool in real-world machine learning tasks.

Chao Qian, Yang Yu, Ke Tang et al.

Evolutionary algorithms (EAs) are a kind of nature-inspired general-purpose optimization algorithm, and have shown empirically good performance in solving various real-word optimization problems. During the past two decades, promising results on the running time analysis (one essential theoretical aspect) of EAs have been obtained, while most of them focused on isolated combinatorial optimization problems, which do not reflect the general-purpose nature of EAs. To provide a general theoretical explanation of the behavior of EAs, it is desirable to study their performance on general classes of combinatorial optimization problems. To the best of our knowledge, the only result towards this direction is the provably good approximation guarantees of EAs for the problem class of maximizing monotone submodular functions with matroid constraints. The aim of this work is to contribute to this line of research. Considering that many combinatorial optimization problems involve non-monotone or non-submodular objective functions, we study the general problem classes, maximizing submodular functions with/without a size constraint and maximizing monotone approximately submodular functions with a size constraint. We prove that a simple multi-objective EA called GSEMO-C can generally achieve good approximation guarantees in polynomial expected running time.