In the intricate world of alloy design, the CALPHAD (Calculation of Phase Diagrams) method has long served as a foundational pillar, shedding light on the complex phase statuses across varied compositions and temperatures for decades(1). Historically, alloy design has largely been reliant on binary or ternary phase diagrams(2-4). While these diagrams have been invaluable, they exhibit a distinct limitation: their inability to adequately address Complex Concentrated Alloys (CCAs), constrained by the representation of just two compositional variables per figure(5). This shortcoming necessitated the adaptation of algorithmic approaches for CCAs design(6-8). However, these algorithm-driven approaches, like the genetic algorithm, tend to provide a non-systematic design, often gravitating towards local optima and limited compositions that satisfy the criteria. The essence of their inefficiency boils down to a dual problem: the inherent limitations of computational speed and a point-by-point validation approach that inherently lacks systematic exploration. To truly revolutionize alloy design, one must address both the speed and the systemic design hurdles. The advent of GPU-accelerated machine learning offers a tantalizing solution for the speed conundrum(9, 10).

The problem of decomposing an arbitrary Clifford element into a sequence of Clifford gates is known as Clifford synthesis. Drawing inspiration from similarities between this and the famous Rubik's Cube problem, we develop a machine learning approach for Clifford synthesis based on learning an approximation to the distance to the identity. This approach is probabilistic and computationally intensive. However, when a decomposition is successfully found, it often involves fewer gates than existing synthesis algorithms. Additionally, our approach is much more flexible than existing algorithms in that arbitrary gate sets, device topologies, and gate fidelities may incorporated, thus allowing for the approach to be tailored to a specific device.

Applying reinforcement learning (RL) to combinatorial optimization problems is attractive as it removes the need for expert knowledge or pre-solved instances. However, it is unrealistic to expect an agent to solve these (often NP-)hard problems in a single shot at inference due to their inherent complexity. Thus, leading approaches often implement additional search strategies, from stochastic sampling and beam-search to explicit fine-tuning. In this paper, we argue for the benefits of learning a population of complementary policies, which can be simultaneously rolled out at inference. To this end, we introduce Poppy, a simple training procedure for populations. Instead of relying on a predefined or hand-crafted notion of diversity, Poppy induces an unsupervised specialization targeted solely at maximizing the performance of the population. We show that Poppy produces a set of complementary policies, and obtains state-of-the-art RL results on four popular NP-hard problems: traveling salesman, capacitated vehicle routing, 0-1 knapsack, and job-shop scheduling.

Decision trees are essential yet NP-complete to train, prompting the widespread use of heuristic methods such as CART, which suffers from sub-optimal performance due to its greedy nature. Recently, breakthroughs in finding optimal decision trees have emerged; however, these methods still face significant computational costs and struggle with continuous features in large-scale datasets and deep trees. To address these limitations, we introduce a moving-horizon differential evolution algorithm for classification trees with continuous features (MH-DEOCT). Our approach consists of a discrete tree decoding method that eliminates duplicated searches between adjacent samples, a GPU-accelerated implementation that significantly reduces running time, and a moving-horizon strategy that iteratively trains shallow subtrees at each node to balance the vision and optimizer capability. Comprehensive studies on 68 UCI datasets demonstrate that our approach outperforms the heuristic method CART on training and testing accuracy by an average of 3.44% and 1.71%, respectively. Moreover, these numerical studies empirically demonstrate that MH-DEOCT achieves near-optimal performance (only 0.38% and 0.06% worse than the global optimal method on training and testing, respectively), while it offers remarkable scalability for deep trees (e.g., depth=8) and large-scale datasets (e.g., ten million samples).

Neural Architecture Search (NAS) has emerged as a favoured method for unearthing effective neural architectures. Recent development of large models has intensified the demand for faster search speeds and more accurate search results. However, designing large models by NAS is challenging due to the dramatical increase of search space and the associated huge performance evaluation cost. Consider a typical modular search space widely used in NAS, in which a neural architecture consists of $m$ block nodes and a block node has $n$ alternative blocks. Facing the space containing $n^m$ candidate networks, existing NAS methods attempt to find the best one by searching and evaluating candidate networks directly.Different from the general strategy that takes architecture search as a whole problem, we propose a novel divide-and-conquer strategy by making use of the modular nature of the search space.Here, we introduce MathNAS, a general NAS framework based on mathematical programming.In MathNAS, the performances of the $m*n$ possible building blocks in the search space are calculated first, and then the performance of a network is directly predicted based on the performances of its building blocks. Although estimating block performances involves network training, just as what happens for network performance evaluation in existing NAS methods, predicting network performance is completely training-free and thus extremely fast. In contrast to the $n^m$ candidate networks to evaluate in existing NAS methods, which require training and a formidable computational burden, there are only $m*n$ possible blocks to handle in MathNAS. Therefore, our approach effectively reduces the complexity of network performance evaluation.Our code is available at https://github.com/wangqinsi1/MathNAS.

Implementing intelligent control of robots is a difficult task, especially when dealing with complex black-box systems, because of the lack of visibility and understanding of how these robots work internally. This paper proposes an Intelligent Social Learning (ISL) algorithm to enable intelligent control of black-box robotic systems. Inspired by mutual learning among individuals in human social groups, ISL includes learning, imitation, and self-study styles. Individuals in the learning style use the Levy flight search strategy to learn from the best performer and form the closest relationships. In the imitation style, individuals mimic the best performer with a second-level rapport by employing a random perturbation strategy. In the self-study style, individuals learn independently using a normal distribution sampling method while maintaining a distant relationship with the best performer. Individuals in the population are regarded as autonomous intelligent agents in each style. Neural networks perform strategic actions in three styles to interact with the environment and the robot and iteratively optimize the network policy. Overall, ISL builds on the principles of intelligent optimization, incorporating ideas from reinforcement learning, and possesses strong search capabilities, fast computation speed, fewer hyperparameters, and insensitivity to sparse rewards. The proposed ISL algorithm is compared with four state-of-the-art methods on six continuous control benchmark cases in MuJoCo to verify its effectiveness and advantages. Furthermore, ISL is adopted in the simulation and experimental grasping tasks of the UR3 robot for validations, and satisfactory solutions are yielded.

Artificial Intelligence (AI) has demonstrated remarkable capabilities in domains such as recruitment, finance, healthcare, and the judiciary. However, biases in AI systems raise ethical and societal concerns, emphasizing the need for effective fairness testing methods. This paper reviews current research on fairness testing, particularly its application through search-based testing. Our analysis highlights progress and identifies areas of improvement in addressing AI systems biases. Future research should focus on leveraging established search-based testing methodologies for fairness testing.

In this paper, we propose an interactive genetic algorithm for solving multi-objective combinatorial optimization problems under preference imprecision. More precisely, we consider problems where the decision maker's preferences over solutions can be represented by a parameterized aggregation function (e.g., a weighted sum, an OWA operator, a Choquet integral), and we assume that the parameters are initially not known by the recommendation system. In order to quickly make a good recommendation, we combine elicitation and search in the following way: 1) we use regret-based elicitation techniques to reduce the parameter space in a efficient way, 2) genetic operators are applied on parameter instances (instead of solutions) to better explore the parameter space, and 3) we generate promising solutions (population) using existing solving methods designed for the problem with known preferences. Our algorithm, called RIGA, can be applied to any multi-objective combinatorial optimization problem provided that the aggregation function is linear in its parameters and that a (near-)optimal solution can be efficiently determined for the problem with known preferences. We also study its theoretical performances: RIGA can be implemented in such way that it runs in polynomial time while asking no more than a polynomial number of queries. The method is tested on the multi-objective knapsack and traveling salesman problems. For several performance indicators (computation times, gap to optimality and number of queries), RIGA obtains better results than state-of-the-art algorithms.

Item response theory (IRT) is the study of how people make probabilistic decisions, with diverse applications in education testing, recommendation systems, among others. The Rasch model of binary response data, one of the most fundamental models in IRT, remains an active area of research with important practical significance. Recently, Nguyen and Zhang (2022) proposed a new spectral estimation algorithm that is efficient and accurate. In this work, we extend their results in two important ways. Firstly, we obtain a refined entrywise error bound for the spectral algorithm, complementing the `average error' $\ell_2$ bound in their work. Notably, under mild sampling conditions, the spectral algorithm achieves the minimax optimal error bound (modulo a log factor). Building on the refined analysis, we also show that the spectral algorithm enjoys optimal sample complexity for top-$K$ recovery (e.g., identifying the best $K$ items from approval/disapproval response data), explaining the empirical findings in the previous work. Our second contribution addresses an important but understudied topic in IRT: privacy. Despite the human-centric applications of IRT, there has not been any proposed privacy-preserving mechanism in the literature. We develop a private extension of the spectral algorithm, leveraging its unique Markov chain formulation and the discrete Gaussian mechanism (Canonne et al., 2020). Experiments show that our approach is significantly more accurate than the baselines in the low-to-moderate privacy regime.

Planning robot dexterity is challenging due to the non-smoothness introduced by contacts, intricate fine motions, and ever-changing scenarios. We present a hierarchical planning framework for dexterous robotic manipulation (HiDex). This framework explores in-hand and extrinsic dexterity by leveraging contacts. It generates rigid-body motions and complex contact sequences. Our framework is based on Monte-Carlo Tree Search and has three levels: 1) planning object motions and environment contact modes; 2) planning robot contacts; 3) path evaluation and control optimization. This framework offers two main advantages. First, it allows efficient global reasoning over high-dimensional complex space created by contacts. It solves a diverse set of manipulation tasks that require dexterity, both intrinsic (using the fingers) and extrinsic (also using the environment), mostly in seconds. Second, our framework allows the incorporation of expert knowledge and customizable setups in task mechanics and models. It requires minor modifications to accommodate different scenarios and robots. Hence, it provides a flexible and generalizable solution for various manipulation tasks. As examples, we analyze the results on 7 hand configurations and 15 scenarios. We demonstrate 8 tasks on two robot platforms.