Neural Network Driven, Interactive Design for Nonlinear Optical Molecules Based on Group Contribution Method

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.

Towards Generalizable Neural Solvers for Vehicle Routing Problems via Ensemble with Transferrable Local Policy

Machine learning has been adapted to help solve NP-hard combinatorial optimization problems. One prevalent way is learning to construct solutions by deep neural networks, which has been receiving more and more attention due to the high efficiency and less requirement for expert knowledge. However, many neural construction methods for Vehicle Routing Problems (VRPs) focus on synthetic problem instances with limited scales and specified node distributions, leading to poor performance on real-world problems which usually involve large scales together with complex and unknown node distributions. To make neural VRP solvers more practical in real-world scenarios, we design an auxiliary policy that learns from the local transferable topological features, named local policy, and integrate it with a typical constructive policy (which learns from the global information of VRP instances) to form an ensemble policy. With joint training, the aggregated policies perform cooperatively and complementarily to boost generalization. The experimental results on two well-known benchmarks, TSPLIB and CVRPLIB, of travelling salesman problem and capacitated VRP show that the ensemble policy consistently achieves better generalization than state-of-the-art construction methods and even works well on real-world problems with several thousand nodes.

Macro Placement by Wire-Mask-Guided Black-Box Optimization

The development of very large-scale integration (VLSI) technology has posed new challenges for electronic design automation (EDA) techniques in chip floorplanning. During this process, macro placement is an important subproblem, which tries to determine the positions of all macros with the aim of minimizing half-perimeter wirelength (HPWL) and avoiding overlapping. Previous methods include packing-based, analytical and reinforcement learning methods. In this paper, we propose a new black-box optimization (BBO) framework (called WireMask-BBO) for macro placement, by using a wire-mask-guided greedy procedure for objective evaluation. Equipped with different BBO algorithms, WireMask-BBO empirically achieves significant improvements over previous methods, i.e., achieves significantly shorter HPWL by using much less time. Furthermore, it can fine-tune existing placements by treating them as initial solutions, which can bring up to 50% improvement in HPWL. WireMask-BBO has the potential to significantly improve the quality and efficiency of chip floorplanning, which makes it appealing to researchers and practitioners in EDA and will also promote the application of BBO.

Submodular Maximization under the Intersection of Matroid and Knapsack Constraints

Submodular maximization arises in many applications, and has attracted a lot of research attentions from various areas such as artificial intelligence, finance and operations research. Previous studies mainly consider only one kind of constraint, while many real-world problems often involve several constraints. In this paper, we consider the problem of submodular maximization under the intersection of two commonly used constraints, i.e., $k$-matroid constraint and $m$-knapsack constraint, and propose a new algorithm SPROUT by incorporating partial enumeration into the simultaneous greedy framework. We prove that SPROUT can achieve a polynomial-time approximation guarantee better than the state-of-the-art algorithms. Then, we introduce the random enumeration and smooth techniques into SPROUT to improve its efficiency, resulting in the SPROUT++ algorithm, which can keep a similar approximation guarantee. Experiments on the applications of movie recommendation and weighted max-cut demonstrate the superiority of SPROUT++ in practice.

Stochastic Population Update Can Provably Be Helpful in Multi-Objective Evolutionary Algorithms

Evolutionary algorithms (EAs) have been widely and successfully applied to solve multi-objective optimization problems, due to their nature of population-based search. Population update is a key component in multi-objective EAs (MOEAs), and it is performed in a greedy, deterministic manner. That is, the next-generation population is formed by selecting the first population-size ranked solutions (based on some selection criteria, e.g., non-dominated sorting, crowdedness and indicators) from the collections of the current population and newly-generated solutions. In this paper, we question this practice. We analytically present that introducing randomness into the population update procedure in MOEAs can be beneficial for the search. More specifically, we prove that the expected running time of a well-established MOEA (SMS-EMOA) for solving a commonly studied bi-objective problem, OneJumpZeroJump, can be exponentially decreased if replacing its deterministic population update mechanism by a stochastic one. Empirical studies also verify the effectiveness of the proposed stochastic population update method. This work is an attempt to challenge a common practice for the population update in MOEAs. Its positive results, which might hold more generally, should encourage the exploration of developing new MOEAs in the area.

Robust multi-agent coordination via evolutionary generation of auxiliary adversarial attackers

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.

Benchmarking Algorithms for Submodular Optimization Problems Using IOHProfiler

Submodular functions play a key role in the area of optimization as they allow to model many real-world problems that face diminishing returns. Evolutionary algorithms have been shown to obtain strong theoretical performance guarantees for a wide class of submodular problems under various types of constraints while clearly outperforming standard greedy approximation algorithms. This paper introduces a setup for benchmarking algorithms for submodular optimization problems with the aim to provide researchers with a framework to enhance and compare the performance of new algorithms for submodular problems. The focus is on the development of iterative search algorithms such as evolutionary algorithms with the implementation provided and integrated into IOHprofiler which allows for tracking and comparing the progress and performance of iterative search algorithms. We present a range of submodular optimization problems that have been integrated into IOHprofiler and show how the setup can be used for analyzing and comparing iterative search algorithms in various settings.

Can Evolutionary Clustering Have Theoretical Guarantees?

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 the three popular formulations of clustering, i.e., $k$-center, $k$-median and $k$-means, can be theoretically guaranteed. Furthermore, we prove that evolutionary clustering can have theoretical guarantees even when considering fairness, which tries to avoid algorithmic bias, and has recently been an important research topic in machine learning.

Multi-agent Dynamic Algorithm Configuration

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.