Ke Xue

Yunqi Shi, Ke Xue, Lei Song et al.

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. Our code is available at https://github.com/lamda-bbo/WireMask-BBO.

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.

Chengrui Gao, Haopu Shang, Ke Xue et al.

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 specified node distributions and limited scales, leading to poor performance on real-world problems which usually involve complex and unknown node distributions together with large scales. To make neural VRP solvers more practical, we design an auxiliary policy that learns from the local transferable topological features, named local policy, and integrate it with a typical construction 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 significantly improves both cross-distribution and cross-scale generalization performance, and even performs well on real-world problems with several thousand nodes.

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.

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.

Theresa Eimer, Lennart Schäpermeier, André Biedenkapp et al.

Empirical research on meta-algorithmics, such as algorithm selection, configuration, and scheduling, often relies on extensive and thus computationally expensive experiments. With the large degree of freedom we have over our experimental setup and design comes a plethora of possible error sources that threaten the scalability and validity of our scientific insights. Best practices for meta-algorithmic research exist, but they are scattered between different publications and fields, and continue to evolve separately from each other. In this report, we collect good practices for empirical meta-algorithmic research across the subfields of the COSEAL community, encompassing the entire experimental cycle: from formulating research questions and selecting an experimental design, to executing experiments, and ultimately, analyzing and presenting results impartially. It establishes the current state-of-the-art practices within meta-algorithmic research and serves as a guideline to both new researchers and practitioners in meta-algorithmic fields.

Ren-Jian Wang, Ke Xue, Yutong Wang et al.

Diversity plays a significant role in many problems, such as ensemble learning, reinforcement learning, and combinatorial optimization. How to define the diversity measure is a longstanding problem. Many methods rely on expert experience to define a proper behavior space and then obtain the diversity measure, which is, however, challenging in many scenarios. In this paper, we propose the problem of learning a behavior space from human feedback and present a general method called Diversity from Human Feedback (DivHF) to solve it. DivHF learns a behavior descriptor consistent with human preference by querying human feedback. The learned behavior descriptor can be combined with any distance measure to define a diversity measure. We demonstrate the effectiveness of DivHF by integrating it with the Quality-Diversity optimization algorithm MAP-Elites and conducting experiments on the QDax suite. The results show that the behavior learned by DivHF is much more consistent with human requirements than the one learned by direct data-driven approaches without human feedback, and makes the final solutions more diverse under human preference. Our contributions include formulating the problem, proposing the DivHF method, and demonstrating its effectiveness through experiments.

Ruo-Tong Chen, Ke Xue, Chengrui Gao et al.

Chip placement is a critical step in physical design. While reinforcement learning (RL)-based methods have recently emerged, their training primarily focuses on wirelength optimization, and therefore often fail to achieve expert-quality layouts. We identify the reward design as the primary cause for the performance gap with experts, and instead of formalizing intricate processes, we circumvent this by directly learning from expert layouts to derive a reward model. Our approach starts from the final expert layouts to infer step-by-step expert trajectories. Using these trajectories as demonstrations or preferences, we train a model that captures the latent implicit rewards in expert results. Experiments show that our framework can efficiently learn from even a single design and generalize well to unseen cases.

Shen-Huan Lyu, Rong-Xi Tan, Ke Xue et al.

Offline model-based optimization (MBO) seeks to discover high-performing designs using only a fixed dataset of past evaluations. Most existing methods rely on learning a surrogate model via regression and implicitly assume that good predictive accuracy leads to good optimization performance. In this work, we challenge this assumption and study offline MBO from a learnability perspective. We argue that offline optimization is fundamentally a problem of ranking high-quality designs rather than accurate value prediction. Specifically, we introduce an optimization-oriented risk based on ranking between near-optimal and suboptimal designs, and develop a unified theoretical framework that connects surrogate learning to final optimization. We prove the theoretical advantages of ranking over regression, and identify distributional mismatch between the training data and near-optimal designs as the dominant error. Inspired by this, we design a distribution-aware ranking method to reduce this mismatch. Empirical results across various tasks show that our approach outperforms twenty existing methods, validating our theoretical findings. Additionally, both theoretical and empirical results reveal intrinsic limitations in offline MBO, showing a regime in which no offline method can avoid over-optimistic extrapolation.

Ke Xue, Ruo-Tong Chen, Xi Lin et al.

In modern chip design, placement aims at placing millions of circuit modules, which is an essential step that significantly influences power, performance, and area (PPA) metrics. Recently, reinforcement learning (RL) has emerged as a promising technique for improving placement quality, especially macro placement. However, current RL-based placement methods suffer from long training times, low generalization ability, and inability to guarantee PPA results. A key issue lies in the problem formulation, i.e., using RL to place from scratch, which results in limits useful information and inaccurate rewards during the training process. In this work, we propose an approach that utilizes RL for the refinement stage, which allows the RL policy to learn how to adjust existing placement layouts, thereby receiving sufficient information for the policy to act and obtain relatively dense and precise rewards. Additionally, we introduce the concept of regularity during training, which is considered an important metric in the chip design industry but is often overlooked in current RL placement methods. We evaluate our approach on the ISPD 2005 and ICCAD 2015 benchmark, comparing the global half-perimeter wirelength and regularity of our proposed method against several competitive approaches. Besides, we test the PPA performance using commercial software, showing that RL as a regulator can achieve significant PPA improvements. Our RL regulator can fine-tune placements from any method and enhance their quality. Our work opens up new possibilities for the application of RL in placement, providing a more effective and efficient approach to optimizing chip design. Our code is available at \url{https://github.com/lamda-bbo/macro-regulator}.

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}.

Yunqi Shi, Chengrui Gao, Wanqi Ren et al.

This work introduces Open3DBench, an open-source 3D-IC backend implementation benchmark built upon the OpenROAD-flow-scripts framework, enabling comprehensive evaluation of power, performance, area, and thermal metrics. Our proposed flow supports modular integration of 3D partitioning, placement, 3D routing, RC extraction, and thermal simulation, aligning with advanced 3D flows that rely on commercial tools and in-house scripts. We present two foundational 3D placement algorithms: Open3D-Tiling, which emphasizes regular macro placement, and Open3D-DMP, which enhances wirelength optimization through cross-die co-placement with analytical placer DREAMPlace. Experimental results show significant improvements in area (51.19%), wirelength (24.06%), timing (30.84%), and power (5.72%) compared to 2D flows. The results also highlight that better wirelength does not necessarily lead to PPA gain, emphasizing the need of developing PPA-driven methods. Open3DBench offers a standardized, reproducible platform for evaluating 3D EDA methods, effectively bridging the gap between open-source tools and commercial solutions in 3D-IC design.

Chengrui Gao, Haopu Shang, Ke Xue et al.

Machine learning has increasingly been employed to solve NP-hard combinatorial optimization problems, resulting in the emergence of neural solvers that demonstrate remarkable performance, even with minimal domain-specific knowledge. To date, the community has created numerous open-source neural solvers with distinct motivations and inductive biases. While considerable efforts are devoted to designing powerful single solvers, our findings reveal that existing solvers typically demonstrate complementary performance across different problem instances. This suggests that significant improvements could be achieved through effective coordination of neural solvers at the instance level. In this work, we propose the first general framework to coordinate the neural solvers, which involves feature extraction, selection model, and selection strategy, aiming to allocate each instance to the most suitable solvers. To instantiate, we collect several typical neural solvers with state-of-the-art performance as alternatives, and explore various methods for each component of the framework. We evaluated our framework on two extensively studied combinatorial optimization problems, Traveling Salesman Problem (TSP) and Capacitated Vehicle Routing Problem (CVRP). Experimental results show that the proposed framework can effectively distribute instances and the resulting composite solver can achieve significantly better performance (e.g., reduce the optimality gap by 0.88\% on TSPLIB and 0.71\% on CVRPLIB) than the best individual neural solver with little extra time cost.

Ke Xue, Ruo-Tong Chen, Rong-Xi Tan et al.

Chip placement is a vital stage in modern chip design as it has a substantial impact on the subsequent processes and the overall quality of the final chip. The use of black-box optimization (BBO) for chip placement has a history of several decades. However, early efforts were limited by immature problem formulations and inefficient algorithm designs. Recent progress has shown the effectiveness and efficiency of BBO for chip placement, proving its potential to achieve state-of-the-art results. Despite these advancements, the field lacks a unified, BBO-specific benchmark for thoroughly assessing various problem formulations and BBO algorithms. To fill this gap, we propose BBOPlace-Bench, the first benchmark designed specifically for evaluating and developing BBO algorithms for chip placement tasks. It integrates three problem formulations of BBO for chip placement, and offers a modular, decoupled, and flexible framework that enables users to seamlessly implement, test, and compare their own algorithms. BBOPlace-Bench integrates a wide variety of existing BBO algorithms, including simulated annealing (SA), evolutionary algorithms (EAs), and Bayesian optimization (BO). Experimental results show that the problem formulations of mask-guided optimization and hyperparameter optimization exhibit superior performance than the sequence pair problem formulation, while EAs demonstrate better overall performance than SA and BO, especially in high-dimensional search spaces, and also achieve state-of-the-art performance compared to the mainstream chip placement methods. BBOPlace-Bench not only facilitates the development of efficient BBO-driven solutions for chip placement but also broadens the practical application scenarios (which are urgently needed) for the BBO community. The code of BBOPlace-Bench is available at https://github.com/lamda-bbo/BBOPlace-Bench.

Rong-Xi Tan, Ming Chen, Ke Xue et al.

The pursuit of universal black-box optimization (BBO) algorithms is a longstanding goal. However, unlike domains such as language or vision, where scaling structured data has driven generalization, progress in offline BBO remains hindered by the lack of unified representations for heterogeneous numerical spaces. Thus, existing offline BBO approaches are constrained to single-task and fixed-dimensional settings, failing to achieve cross-domain universal optimization. Recent advances in language models (LMs) offer a promising path forward: their embeddings capture latent relationships in a unifying way, enabling universal optimization across different data types possible. In this paper, we discuss multiple potential approaches, including an end-to-end learning framework in the form of next-token prediction, as well as prioritizing the learning of latent spaces with strong representational capabilities. To validate the effectiveness of these methods, we collect offline BBO tasks and data from open-source academic works for training. Experiments demonstrate the universality and effectiveness of our proposed methods. Our findings suggest that unifying language model priors and learning string embedding space can overcome traditional barriers in universal BBO, paving the way for general-purpose BBO algorithms. The code is provided at https://github.com/lamda-bbo/universal-offline-bbo.

Chen Lu, Ke Xue, Chengrui Gao et al.

With the rapid advancement of human science and technology, problems in industrial scenarios are becoming increasingly challenging, bringing significant challenges to traditional algorithm design. Automated algorithm design with LLMs emerges as a promising solution, but the currently adopted black-box modeling deprives LLMs of any awareness of the intrinsic mechanism of the target problem, leading to hallucinated designs. In this paper, we introduce Evolutionary Stagewise Algorithm Design (EvoStage), a novel evolutionary paradigm that bridges the gap between the rigorous demands of industrial-scale algorithm design and the LLM-based algorithm design methods. Drawing inspiration from CoT, EvoStage decomposes the algorithm design process into sequential, manageable stages and integrates real-time intermediate feedback to iteratively refine algorithm design directions. To further reduce the algorithm design space and avoid falling into local optima, we introduce a multi-agent system and a "global-local perspective" mechanism. We apply EvoStage to the design of two types of common optimizers: designing parameter configuration schedules of the Adam optimizer for chip placement, and designing acquisition functions of Bayesian optimization for black-box optimization. Experimental results across open-source benchmarks demonstrate that EvoStage outperforms human-expert designs and existing LLM-based methods within only a couple of evolution steps, even achieving the historically state-of-the-art half-perimeter wire-length results on every tested chip case. Furthermore, when deployed on a commercial-grade 3D chip placement tool, EvoStage significantly surpasses the original performance metrics, achieving record-breaking efficiency. We hope EvoStage can significantly advance automated algorithm design in the real world, helping elevate human productivity.

Chen Lu, Ke Xue, Lei Yuan et al.

Dynamic algorithm configuration (DAC) is a recent trend in automated machine learning, which can dynamically adjust the algorithm's configuration during the execution process and relieve users from tedious trial-and-error tuning tasks. Recently, multi-agent reinforcement learning (MARL) approaches have improved the configuration of multiple heterogeneous hyperparameters, making various parameter configurations for complex algorithms possible. However, many complex algorithms have inherent inter-dependencies among multiple parameters (e.g., determining the operator type first and then the operator's parameter), which are, however, not considered in previous approaches, thus leading to sub-optimal results. In this paper, we propose the sequential multi-agent DAC (Seq-MADAC) framework to address this issue by considering the inherent inter-dependencies of multiple parameters. Specifically, we propose a sequential advantage decomposition network, which can leverage action-order information through sequential advantage decomposition. Experiments from synthetic functions to the configuration of multi-objective optimization algorithms demonstrate Seq-MADAC's superior performance over state-of-the-art MARL methods and show strong generalization across problem classes. Seq-MADAC establishes a new paradigm for the widespread dependency-aware automated algorithm configuration. Our code is available at https://github.com/lamda-bbo/seq-madac.

Ren-Jian Wang, Ke Xue, Cong Guan et al.

Quality-Diversity (QD) algorithms have emerged as a powerful optimization paradigm with the aim of generating a set of high-quality and diverse solutions. To achieve such a challenging goal, QD algorithms require maintaining a large archive and a large population in each iteration, which brings two main issues, sample and resource efficiency. Most advanced QD algorithms focus on improving the sample efficiency, while the resource efficiency is overlooked to some extent. Particularly, the resource overhead during the training process has not been touched yet, hindering the wider application of QD algorithms. In this paper, we highlight this important research question, i.e., how to efficiently train QD algorithms with limited resources, and propose a novel and effective method called RefQD to address it. RefQD decomposes a neural network into representation and decision parts, and shares the representation part with all decision parts in the archive to reduce the resource overhead. It also employs a series of strategies to address the mismatch issue between the old decision parts and the newly updated representation part. Experiments on different types of tasks from small to large resource consumption demonstrate the excellent performance of RefQD: it not only uses significantly fewer resources (e.g., 16\% GPU memories on QDax and 3.7\% on Atari) but also achieves comparable or better performance compared to sample-efficient QD algorithms. Our code is available at \url{https://github.com/lamda-bbo/RefQD}.

Ke Xue, Rong-Xi Tan, Xiaobin Huang et al.

Offline optimization aims to maximize a black-box objective function with a static dataset and has wide applications. In addition to the objective function being black-box and expensive to evaluate, numerous complex real-world problems entail optimizing multiple conflicting objectives, i.e., multi-objective optimization (MOO). Nevertheless, offline MOO has not progressed as much as offline single-objective optimization (SOO), mainly due to the lack of benchmarks like Design-Bench for SOO. To bridge this gap, we propose a first benchmark for offline MOO, covering a range of problems from synthetic to real-world tasks. This benchmark provides tasks, datasets, and open-source examples, which can serve as a foundation for method comparisons and advancements in offline MOO. Furthermore, we analyze how the current related methods can be adapted to offline MOO from four fundamental perspectives, including data, model architecture, learning algorithm, and search algorithm. Empirical results show improvements over the best value of the training set, demonstrating the effectiveness of offline MOO methods. As no particular method stands out significantly, there is still an open challenge in further enhancing the effectiveness of offline MOO. We finally discuss future challenges for offline MOO, with the hope of shedding some light on this emerging field. Our code is available at \url{https://github.com/lamda-bbo/offline-moo}.

Jing Wang, Yu-Yang Qian, Ke Xue et al.

Output-length prediction is important for efficient LLM serving, as it directly affects batching, memory reservation, and scheduling. For prompt-only length prediction, most existing methods use a one-shot sampled length as the label, implicitly treating each prompt as if it had one true target length. We show that this is unreliable: even under a fixed model and decoding setup, the same prompt induces a \emph{prompt-conditioned output length distribution}, not a deterministic scalar, and this distribution is consistent with \emph{heavy-tailed} behavior. Motivated by this, we cast length prediction as robust estimation from heavy-tailed prompt-conditioned length distributions. We propose prompt-conditioned length distribution (ProD) methods, which construct training targets from multiple independent generations of the same prompt. Two variants are developed to reuse the served LLM's hidden states: \mbox{ProD-M}, which uses a median-based target for robust point prediction, and ProD-D, which uses a distributional target that preserves prompt-conditioned uncertainty. We provide theoretical justifications by analyzing the estimation error under a surrogate model. Experiments across diverse scenarios show consistent gains in prediction quality.

Peng Xie, Ke Xue, Yunqi Shi et al.

Chip placement plays an important role in physical design. While generative models like diffusion models offer promising learning-based solutions, current methods have the following limitations: they use random synthetic data for pre-training, require long sampling times, and often result in overlaps due to their dependence on gradient-based solvers during the sampling process. To overcome these issues, we propose FlowPlace, which features mask-guided synthetic data generation, flow-based efficient training with flexible prior injection, and hard constraint sampling for overlap-free layouts. Experiments on OpenROAD and ICCAD 2015 benchmarks show FlowPlace achieves better PPA metrics, 10-50$\times$ faster sampling efficiency, and zero overlaps.

Lei Song, Chenxiao Gao, Ke Xue et al.

Black-Box Optimization (BBO) has found successful applications in many fields of science and engineering. Recently, there has been a growing interest in meta-learning particular components of BBO algorithms to speed up optimization and get rid of tedious hand-crafted heuristics. As an extension, learning the entire algorithm from data requires the least labor from experts and can provide the most flexibility. In this paper, we propose RIBBO, a method to reinforce-learn a BBO algorithm from offline data in an end-to-end fashion. RIBBO employs expressive sequence models to learn the optimization histories produced by multiple behavior algorithms and tasks, leveraging the in-context learning ability of large models to extract task information and make decisions accordingly. Central to our method is to augment the optimization histories with \textit{regret-to-go} tokens, which are designed to represent the performance of an algorithm based on cumulative regret over the future part of the histories. The integration of regret-to-go tokens enables RIBBO to automatically generate sequences of query points that satisfy the user-desired regret, which is verified by its universally good empirical performance on diverse problems, including BBO benchmark functions, hyper-parameter optimization and robot control problems.

Rong-Xi Tan, Ke Xue, Shen-Huan Lyu et al.

Offline model-based optimization (MBO) aims to identify a design that maximizes a black-box function using only a fixed, pre-collected dataset of designs and their corresponding scores. A common approach in offline MBO is to train a regression-based surrogate model by minimizing mean squared error (MSE) and then find the best design within this surrogate model by different optimizers (e.g., gradient ascent). However, a critical challenge is the risk of out-of-distribution errors, i.e., the surrogate model may typically overestimate the scores and mislead the optimizers into suboptimal regions. Prior works have attempted to address this issue in various ways, such as using regularization techniques and ensemble learning to enhance the robustness of the model, but it still remains. In this paper, we argue that regression models trained with MSE are not well-aligned with the primary goal of offline MBO, which is to select promising designs rather than to predict their scores precisely. Notably, if a surrogate model can maintain the order of candidate designs based on their relative score relationships, it can produce the best designs even without precise predictions. To validate it, we conduct experiments to compare the relationship between the quality of the final designs and MSE, finding that the correlation is really very weak. In contrast, a metric that measures order-maintaining quality shows a significantly stronger correlation. Based on this observation, we propose learning a ranking-based model that leverages learning to rank techniques to prioritize promising designs based on their relative scores. We show that the generalization error on ranking loss can be well bounded. Empirical results across diverse tasks demonstrate the superior performance of our proposed ranking-based models than twenty existing methods.

Yunqi Shi, Siyuan Xu, Shixiong Kai et al.

Timing optimization during the global placement of integrated circuits has been a significant focus for decades, yet it remains a complex, unresolved issue. Recent analytical methods typically use pin-level timing information to adjust net weights, which is fast and simple but neglects the path-based nature of the timing graph. The existing path-based methods, however, cannot balance the accuracy and efficiency due to the exponential growth of number of critical paths. In this work, we propose a GPU-accelerated timing-driven global placement framework, integrating accurate path-level information into the efficient DREAMPlace infrastructure. It optimizes the fine-grained pin-to-pin attraction objective and is facilitated by efficient critical path extraction. We also design a quadratic distance loss function specifically to align with the RC timing model. Experimental results demonstrate that our method significantly outperforms the current leading timing-driven placers, achieving an average improvement of 40.5% in total negative slack (TNS) and 8.3% in worst negative slack (WNS), as well as an improvement in half-perimeter wirelength (HPWL).

Erlong Liu, Yu-Chang Wu, Xiaobin Huang et al.

Multi-objective decision-making problems have emerged in numerous real-world scenarios, such as video games, navigation and robotics. Considering the clear advantages of Reinforcement Learning (RL) in optimizing decision-making processes, researchers have delved into the development of Multi-Objective RL (MORL) methods for solving multi-objective decision problems. However, previous methods either cannot obtain the entire Pareto front, or employ only a single policy network for all the preferences over multiple objectives, which may not produce personalized solutions for each preference. To address these limitations, we propose a novel decomposition-based framework for MORL, Pareto Set Learning for MORL (PSL-MORL), that harnesses the generation capability of hypernetwork to produce the parameters of the policy network for each decomposition weight, generating relatively distinct policies for various scalarized subproblems with high efficiency. PSL-MORL is a general framework, which is compatible for any RL algorithm. The theoretical result guarantees the superiority of the model capacity of PSL-MORL and the optimality of the obtained policy network. Through extensive experiments on diverse benchmarks, we demonstrate the effectiveness of PSL-MORL in achieving dense coverage of the Pareto front, significantly outperforming state-of-the-art MORL methods in the hypervolume and sparsity indicators.

Ke Xue, Xi Lin, Yunqi Shi et al.

Placement is crucial in the physical design, as it greatly affects power, performance, and area metrics. Recent advancements in analytical methods, such as DREAMPlace, have demonstrated impressive performance in global placement. However, DREAMPlace has some limitations, e.g., may not guarantee legalizable placements under the same settings, leading to fragile and unpredictable results. This paper highlights the main issue as being stuck in local optima, and proposes a hybrid optimization framework to efficiently escape the local optima, by perturbing the placement result iteratively. The proposed framework achieves significant improvements compared to state-of-the-art methods on two popular benchmarks.

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.

Jingkai Xu, De Cheng, Xiangqian Zhao et al.

Skin diseases impose a substantial burden on global healthcare systems, driven by their high prevalence (affecting up to 70% of the population), complex diagnostic processes, and a critical shortage of dermatologists in resource-limited areas. While artificial intelligence(AI) tools have demonstrated promise in dermatological image analysis, current models face limitations-they often rely on large, manually labeled datasets and are built for narrow, specific tasks, making them less effective in real-world settings. To tackle these limitations, we present DermNIO, a versatile foundation model for dermatology. Trained on a curated dataset of 432,776 images from three sources (public repositories, web-sourced images, and proprietary collections), DermNIO incorporates a novel hybrid pretraining framework that augments the self-supervised learning paradigm through semi-supervised learning and knowledge-guided prototype initialization. This integrated method not only deepens the understanding of complex dermatological conditions, but also substantially enhances the generalization capability across various clinical tasks. Evaluated across 20 datasets, DermNIO consistently outperforms state-of-the-art models across a wide range of tasks. It excels in high-level clinical applications including malignancy classification, disease severity grading, multi-category diagnosis, and dermatological image caption, while also achieving state-of-the-art performance in low-level tasks such as skin lesion segmentation. Furthermore, DermNIO demonstrates strong robustness in privacy-preserving federated learning scenarios and across diverse skin types and sexes. In a blinded reader study with 23 dermatologists, DermNIO achieved 95.79% diagnostic accuracy (versus clinicians' 73.66%), and AI assistance improved clinician performance by 17.21%.

Ren-Jian Wang, Ke Xue, Zeyu Qin et al.

Ensuring safety of large language models (LLMs) is important. Red teaming--a systematic approach to identifying adversarial prompts that elicit harmful responses from target LLMs--has emerged as a crucial safety evaluation method. Within this framework, the diversity of adversarial prompts is essential for comprehensive safety assessments. We find that previous approaches to red-teaming may suffer from two key limitations. First, they often pursue diversity through simplistic metrics like word frequency or sentence embedding similarity, which may not capture meaningful variation in attack strategies. Second, the common practice of training a single attacker model restricts coverage across potential attack styles and risk categories. This paper introduces Quality-Diversity Red-Teaming (QDRT), a new framework designed to address these limitations. QDRT achieves goal-driven diversity through behavior-conditioned training and implements a behavioral replay buffer in an open-ended manner. Additionally, it trains multiple specialized attackers capable of generating high-quality attacks across diverse styles and risk categories. Our empirical evaluation demonstrates that QDRT generates attacks that are both more diverse and more effective against a wide range of target LLMs, including GPT-2, Llama-3, Gemma-2, and Qwen2.5. This work advances the field of LLM safety by providing a systematic and effective approach to automated red-teaming, ultimately supporting the responsible deployment of LLMs.

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, Hang Xiong, Ke Xue

Bayesian optimization (BO) is a popular approach for expensive black-box optimization, with applications including parameter tuning, experimental design, robotics. BO usually models the objective function by a Gaussian process (GP), and iteratively samples the next data point by maximizing an acquisition function. In this paper, we propose a new general framework for BO by generating pseudo-points (i.e., data points whose objective values are not evaluated) to improve the GP model. With the classic acquisition function, i.e., upper confidence bound (UCB), we prove that the cumulative regret can be generally upper bounded. Experiments using UCB and other acquisition functions, i.e., probability of improvement (PI) and expectation of improvement (EI), on synthetic as well as real-world problems clearly show the advantage of generating pseudo-points.