Hierarchical Evolutionary Agent Simulation (HEAS) is a Python framework that unifies layered agent-based modeling with evolutionary optimization and tournament evaluation in a single, reproducible workflow. HEAS represents models as hierarchies of lightweight processes ("streams") scheduled in deterministic layers that read and write a shared context, making cross-scale couplings explicit and auditable. A compact API and CLI-simulate, optimize, evaluate-expose single- and multi-objective evolution, PyTorch policy integration via parameter flattening/unflattening, and general tournament tooling with user-defined scoring and voting rules. The framework standardizes evaluation through uniform per-step and episode metrics, persists seeds, logbooks, and hall-of-fame archives, and provides plotting helpers for traces, Pareto fronts, and comparative outcomes, reducing glue code and improving comparability across studies. HEAS emphasizes separation of mechanism from orchestration, allowing exogenous drivers, endogenous agents, and aggregators to be composed and swapped without refactoring, while the same model can be used for forward simulation, optimization, or systematic comparison. We illustrate usage with two compact examples-an ecological system and an enterprise decision-making setting. HEAS offers a practical foundation for cross-disciplinary, multi-level inquiry, yielding reliable, reproducible results.

Learning quantum states is a crucial task for realizing the potential of quantum information technology. Recently, neural approaches have emerged as promising methods for learning quantum states. We propose a meta-learning model that employs reinforcement learning (RL) to optimize the process of learning quantum states. For learning quantum states, our scheme trains a Hardware efficient ansatz with a blackbox optimization algorithm, called evolution strategy (ES). To enhance the efficiency of ES, a RL agent dynamically adjusts the hyperparameters of ES. To facilitate the RL training, we introduce an action repetition strategy inspired by curriculum learning. The RL agent significantly improves the sample efficiency of learning random quantum states, and achieves infidelity scaling close to the Heisenberg limit. We showcase that the RL agent trained using 3-qubit states can be generalized to learning up to 5-qubit states. These results highlight the utility of RL-driven meta-learning to enhance the efficiency and generalizability of learning quantum states. Our approach can be applicable to improve quantum control, quantum optimization, and quantum machine learning.

A wide range of deep learning-based machine learning techniques are extensively applied to the design of high-entropy alloys (HEAs), yielding numerous valuable insights. Kolmogorov-Arnold Networks (KAN) is a recently developed architecture that aims to improve both the accuracy and interpretability of input features. In this work, we explore three different datasets for HEA design and demonstrate the application of KAN for both classification and regression models. In the first example, we use a KAN classification model to predict the probability of single-phase formation in high-entropy carbide ceramics based on various properties such as mixing enthalpy and valence electron concentration. In the second example, we employ a KAN regression model to predict the yield strength and ultimate tensile strength of HEAs based on their chemical composition and process conditions including annealing time, cold rolling percentage, and homogenization temperature. The third example involves a KAN classification model to determine whether a certain composition is an HEA or non-HEA, followed by a KAN regressor model to predict the bulk modulus of the identified HEA, aiming to identify HEAs with high bulk modulus. In all three examples, KAN either outperform or match the performance in terms of accuracy such as F1 score for classification and Mean Square Error (MSE), and coefficient of determination (R2) for regression of the multilayer perceptron (MLP) by demonstrating the efficacy of KAN in handling both classification and regression tasks. We provide a promising direction for future research to explore advanced machine learning techniques, which lead to more accurate predictions and better interpretability of complex materials, ultimately accelerating the discovery and optimization of HEAs with desirable properties.

Graph neural networks (GNNs) have excelled in predictive modeling for both crystals and molecules, owing to the expressiveness of graph representations. High-entropy alloys (HEAs), however, lack chemical long-range order, limiting the applicability of current graph representations. To overcome this challenge, we propose a representation of HEAs as a collection of local environment (LE) graphs. Based on this representation, we introduce the LESets machine learning model, an accurate, interpretable GNN for HEA property prediction. We demonstrate the accuracy of LESets in modeling the mechanical properties of quaternary HEAs. Through analyses and interpretation, we further extract insights into the modeling and design of HEAs. In a broader sense, LESets extends the potential applicability of GNNs to disordered materials with combinatorial complexity formed by diverse constituents and their flexible configurations.

Structural causal models provide a formalism to express causal relations between variables of interest. Models and variables can represent a system at different levels of abstraction, whereby relations may be coarsened and refined according to the need of a modeller. However, switching between different levels of abstraction requires evaluating a trade-off between the consistency and the information loss among different models. In this paper we introduce a family of interventional measures that an agent may use to evaluate such a trade-off. We consider four measures suited for different tasks, analyze their properties, and propose algorithms to evaluate and learn causal abstractions. Finally, we illustrate the flexibility of our setup by empirically showing how different measures and algorithmic choices may lead to different abstractions.

Developing new materials takes a lot of time, money and effort. Recently, a POSTECH research team has taken a step closer to creating new materials by applying AI to develop high-entropy alloys (HEAs) which are coined as "alloy of alloys." A joint research team led by Professor Seungchul Lee, Ph.D. candidate Soo Young Lee, Professor Hyungyu Jin and Ph.D. candidate Seokyeong Byeon of the Department of Mechanical Engineering along with Professor Hyoung Seop Kim of the Department of Materials Science and Engineering have together developed a technique for phase prediction of HEAs using AI. The findings from the study were published in the latest issue of Materials and Design, an international journal on materials science. Metal materials are conventionally made by mixing the principal element for the desired property with two or three auxiliary elements.

High entropy alloys (HEAs) have been increasingly attractive as promising next-generation materials due to their various excellent properties. It's necessary to essentially characterize the degree of chemical ordering and identify order-disorder transitions through efficient simulation and modeling of thermodynamics. In this study, a robust data-driven framework based on Bayesian approaches is proposed and demonstrated on the accurate and efficient prediction of configurational energy of high entropy alloys. The proposed effective pair interaction (EPI) model with ensemble sampling is used to map the configuration and its corresponding energy. The US Government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. Compared with the arbitrary determination of model complexity, we further conduct a physical feature selection to identify the truncation of coordination shells in EPI model using Bayesian information criterion. The results achieve efficient and robust performance in predicting the configurational energy, particularly given small data. The developed methodology is applied to study a series of refractory HEAs, i.e. NbMoTaW, NbMoTaWV and NbMoTaWTi where it is demonstrated how dataset size affects the confidence we can place in statistical estimates of configurational energy when data are sparse. Introduction As one of the typical multicomponent alloys, high entropy alloys (HEAs) consisting of four or more principal elements have been widely studied due to their exceptional mechanical properties [1, 2, 3, 4].