Materials design is an important component of modern science and technology, yet traditional approaches rely heavily on trial-and-error and can be inefficient. Computational techniques, enhanced by modern artificial intelligence (AI), have greatly accelerated the design of new materials. Among these approaches, inverse design has shown great promise in designing materials that meet specific property requirements. In this mini-review, we summarize key computational advancements for materials design over the past few decades. We follow the evolution of relevant materials design techniques, from high-throughput forward machine learning (ML) methods and evolutionary algorithms, to advanced AI strategies like reinforcement learning (RL) and deep generative models. We highlight the paradigm shift from conventional screening approaches to inverse generation driven by deep generative models. Finally, we discuss current challenges and future perspectives of materials inverse design. This review may serve as a brief guide to the approaches, progress, and outlook of designing future functional materials with technological relevance.

Multi-agent reinforcement learning typically employs a centralized training-decentralized execution (CTDE) framework to alleviate the non-stationarity in environment. However, the partial observability during execution may lead to cumulative gap errors gathered by agents, impairing the training of effective collaborative policies. To overcome this challenge, we introduce the Double Distillation Network (DDN), which incorporates two distillation modules aimed at enhancing robust coordination and facilitating the collaboration process under constrained information. The external distillation module uses a global guiding network and a local policy network, employing distillation to reconcile the gap between global training and local execution. In addition, the internal distillation module introduces intrinsic rewards, drawn from state information, to enhance the exploration capabilities of agents. Extensive experiments demonstrate that DDN significantly improves performance across multiple scenarios.

This study investigates multimodal turn-taking prediction within human-agent interactions (HAI), particularly focusing on cooperative gaming environments. It comprises both model development and subsequent user study, aiming to refine our understanding and improve conversational dynamics in spoken dialogue systems (SDSs). For the modeling phase, we introduce a novel transformer-based deep learning (DL) model that simultaneously integrates multiple modalities - text, vision, audio, and contextual in-game data to predict turn-taking events in real-time. Our model employs a Crossmodal Transformer architecture to effectively fuse information from these diverse modalities, enabling more comprehensive turn-taking predictions. The model demonstrates superior performance compared to baseline models, achieving 87.3% accuracy and 83.0% macro F1 score. A human user study was then conducted to empirically evaluate the turn-taking DL model in an interactive scenario with a virtual avatar while playing the game "Dont Starve Together", comparing a control condition without turn-taking prediction (n=20) to an experimental condition with our model deployed (n=40). Both conditions included a mix of English and Korean speakers, since turn-taking cues are known to vary by culture. We then analyzed the interaction quality, examining aspects such as utterance counts, interruption frequency, and participant perceptions of the avatar. Results from the user study suggest that our multimodal turn-taking model not only enhances the fluidity and naturalness of human-agent conversations, but also maintains a balanced conversational dynamic without significantly altering dialogue frequency. The study provides in-depth insights into the influence of turn-taking abilities on user perceptions and interaction quality, underscoring the potential for more contextually adaptive and responsive conversational agents.

Automated code generation is gaining significant importance in intelligent computer programming and system deployment. However, current approaches often face challenges in computational efficiency and lack robust mechanisms for code parsing and error correction. In this work, we propose a novel framework, PyCapsule, with a simple yet effective two-agent pipeline and efficient self-debugging modules for Python code generation. PyCapsule features sophisticated prompt inference, iterative error handling, and case testing, ensuring high generation stability, safety, and correctness. Empirically, PyCapsule achieves up to 5.7% improvement of success rate on HumanEval, 10.3% on HumanEval-ET, and 24.4% on BigCodeBench compared to the state-of-art methods. We also observe a decrease in normalized success rate given more self-debugging attempts, potentially affected by limited and noisy error feedback in retention. PyCapsule demonstrates broader impacts on advancing lightweight and efficient code generation for artificial intelligence systems.

The fields of MPC and RL consider two successful control techniques for Markov decision processes. Both approaches are derived from similar fundamental principles, and both are widely used in practical applications, including robotics, process control, energy systems, and autonomous driving. Despite their similarities, MPC and RL follow distinct paradigms that emerged from diverse communities and different requirements. Various technical discrepancies, particularly the role of an environment model as part of the algorithm, lead to methodologies with nearly complementary advantages. Due to their orthogonal benefits, research interest in combination methods has recently increased significantly, leading to a large and growing set of complex ideas leveraging MPC and RL. This work illuminates the differences, similarities, and fundamentals that allow for different combination algorithms and categorizes existing work accordingly. Particularly, we focus on the versatile actor-critic RL approach as a basis for our categorization and examine how the online optimization approach of MPC can be used to improve the overall closed-loop performance of a policy.

Humans strive to design safe AI systems that align with our goals and remain under our control. However, as AI capabilities advance, we face a new challenge: the emergence of deeper, more persistent relationships between humans and AI systems. We explore how increasingly capable AI agents may generate the perception of deeper relationships with users, especially as AI becomes more personalised and agentic. This shift, from transactional interaction to ongoing sustained social engagement with AI, necessitates a new focus on socioaffective alignment--how an AI system behaves within the social and psychological ecosystem co-created with its user, where preferences and perceptions evolve through mutual influence. Addressing these dynamics involves resolving key intrapersonal dilemmas, including balancing immediate versus long-term well-being, protecting autonomy, and managing AI companionship alongside the desire to preserve human social bonds. By framing these challenges through a notion of basic psychological needs, we seek AI systems that support, rather than exploit, our fundamental nature as social and emotional beings.

Language Model Agents (LMAs) are increasingly treated as capable of autonomously navigating interactions with humans and tools. Their design and deployment tends to presume they are normal agents capable of sustaining coherent goals, adapting across contexts and acting with a measure of intentionality. These assumptions are critical to prospective use cases in industrial, social and governmental settings. But LMAs are not normal agents. They inherit the structural problems of the large language models (LLMs) around which they are built: hallucinations, jailbreaking, misalignment and unpredictability. In this Position paper we argue LMAs should not be treated as normal agents, because doing so leads to problems that undermine their utility and trustworthiness. We enumerate pathologies of agency intrinsic to LMAs. Despite scaffolding such as external memory and tools, they remain ontologically stateless, stochastic, semantically sensitive, and linguistically intermediated. These pathologies destabilise the ontological properties of LMAs including identifiability, continuity, persistence and and consistency, problematising their claim to agency. In response, we argue LMA ontological properties should be measured before, during and after deployment so that the negative effects of pathologies can be mitigated.

Chest X-rays (CXRs) play an integral role in driving critical decisions in disease management and patient care. While recent innovations have led to specialized models for various CXR interpretation tasks, these solutions often operate in isolation, limiting their practical utility in clinical practice. We present MedRAX, the first versatile AI agent that seamlessly integrates state-of-the-art CXR analysis tools and multimodal large language models into a unified framework. MedRAX dynamically leverages these models to address complex medical queries without requiring additional training. To rigorously evaluate its capabilities, we introduce ChestAgentBench, a comprehensive benchmark containing 2,500 complex medical queries across 7 diverse categories. Our experiments demonstrate that MedRAX achieves state-of-the-art performance compared to both open-source and proprietary models, representing a significant step toward the practical deployment of automated CXR interpretation systems. Data and code have been publicly available at https://github.com/bowang-lab/MedRAX

Overestimation in single-agent reinforcement learning has been extensively studied. In contrast, overestimation in the multiagent setting has received comparatively little attention although it increases with the number of agents and leads to severe learning instability. Previous works concentrate on reducing overestimation in the estimation process of target Q-value. They ignore the follow-up optimization process of online Q-network, thus making it hard to fully address the complex multiagent overestimation problem. To solve this challenge, in this study, we first establish an iterative estimation-optimization analysis framework for multiagent value-mixing Q-learning. Our analysis reveals that multiagent overestimation not only comes from the computation of target Q-value but also accumulates in the online Q-network's optimization. Motivated by it, we propose the Dual Ensembled Multiagent Q-Learning with Hypernet Regularizer algorithm to tackle multiagent overestimation from two aspects. First, we extend the random ensemble technique into the estimation of target individual and global Q-values to derive a lower update target. Second, we propose a novel hypernet regularizer on hypernetwork weights and biases to constrain the optimization of online global Q-network to prevent overestimation accumulation. Extensive experiments in MPE and SMAC show that the proposed method successfully addresses overestimation across various tasks.

Large Language Models (LLM) are increasingly being explored for problem-solving tasks. However, their strategic planning capability is often viewed with skepticism. Recent studies have incorporated the Monte Carlo Tree Search (MCTS) algorithm to augment the planning capacity of LLM. Despite its potential, MCTS relies on extensive sampling simulations to approximate the true reward distribution, which leads to two primary issues. Firstly, MCTS is effective for tasks like the Game of Go, where simulation results can yield objective rewards (e.g., 1 for a win and 0 for a loss). However, for tasks such as question answering, the result of a simulation is the answer to the question, which cannot yield an objective reward without the ground truth. Secondly, obtaining statistically significant reward estimations typically requires a sample size exceeding 30 simulations, resulting in excessive token usage and time consumption. To address these challenges, we present the Multi-Agent System with Tactical Execution and Reasoning using LLM Specialized MCTS (MASTER), a novel framework that coordinates agent recruitment and communication through LLM specialized MCTS. This system autonomously adjusts the number of agents based on task complexity and ensures focused communication among them. Comprehensive experiments across various tasks demonstrate the effectiveness of our proposed framework. It achieves 76% accuracy on HotpotQA and 80% on WebShop, setting new state-of-the-art performance on these datasets.