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Computational materials science and chemistry span vast knowledge domains and fractured software ecosystems. Although large language models (LLMs) have demonstrated research capabilities, scaling monolithic agents to manage the rigor and…

Large Language Models (LLMs) often produce answers with a single chain-of-thought, which restricts their ability to explore reasoning paths or self-correct flawed outputs in complex tasks. In this paper, we introduce MALT (Multi-Agent LLM…

Large Language Models (LLMs) have shown remarkable capabilities in natural language tasks requiring complex reasoning, yet their application in agentic, multi-step reasoning within interactive environments remains a difficult challenge.…

Strategic planning is critical for multi-step reasoning, yet compact Large Language Models (LLMs) often lack the capacity to formulate global strategies, leading to error propagation in long-horizon tasks. Our analysis reveals that LLMs…

Equipping Large Language Model (LLM) agents with domain-specific skills is critical for tackling complex tasks. Yet, manual authoring creates a severe scalability bottleneck. Conversely, automated skill generation often yields fragile or…

Recently, AI systems have made remarkable progress in various tasks. Deep Reinforcement Learning(DRL) is an effective tool for agents to learn policies in low-level state spaces to solve highly complex tasks. Researchers have introduced…

Coding agents produce rich trajectories while solving software-engineering tasks. To enable agent self-evolution, these trajectories can be distilled into reusable procedural skills that compactly encode experience to guide future behavior.…

The proliferation of large language models (LLMs) and modular skills has endowed autonomous agents with increasingly powerful capabilities. Existing frameworks typically rely on monolithic LLMs and fixed logic to interface with these…

Large language models (LLMs) exhibit advanced reasoning skills, enabling robots to comprehend natural language instructions and strategically plan high-level actions through proper grounding. However, LLM hallucination may result in robots…

Large Language Models (LLMs) consistently benefit from scaled Chain-of-Thought (CoT) reasoning, but also suffer from heavy computational overhead. To address this issue, efficient reasoning aims to incentivize short yet accurate thinking…

This paper proposes a policy-based deep reinforcement learning hyper-heuristic framework for solving the Job Shop Scheduling Problem. The hyper-heuristic agent learns to switch scheduling rules based on the system state dynamically. We…

Reinforcement learning and classical planning are typically seen as two distinct problems, with differing formulations necessitating different solutions. Yet, when humans are given a task, regardless of the way it is specified, they can…

Large Language Models (LLMs) have demonstrated remarkable capabilities in complex tasks. Recent advancements in Large Reasoning Models (LRMs), such as OpenAI o1 and DeepSeek-R1, have further improved performance in System-2 reasoning…

The era of Large Language Models (LLMs) presents a new opportunity for interpretability--agentic interpretability: a multi-turn conversation with an LLM wherein the LLM proactively assists human understanding by developing and leveraging a…

The rapid development of large language model (LLM)-based agents has unlocked new possibilities for autonomous multi-turn reasoning and tool-augmented decision-making. However, their real-world deployment is hindered by severe…

Complex reasoning in tool-augmented agent frameworks is inherently long-horizon, causing reasoning traces and transient tool artifacts to accumulate and strain the bounded working context of large language models. Without explicit memory…

Training large language models (LLMs) to reason via reinforcement learning (RL) significantly improves their problem-solving capabilities. In agentic settings, existing methods like ReAct prompt LLMs to explicitly plan before every action;…

The rise of Large Reasoning Models (LRMs) signifies a paradigm shift toward advanced computational reasoning. Yet, this progress disrupts traditional agent frameworks, traditionally anchored by execution-oriented Large Language Models…

The convergence of Agentic AI and MAS enables a new paradigm for intelligent decision making in SMS. Traditional MAS architectures emphasize distributed coordination and specialized autonomy, while recent advances in agentic AI driven by…

The advancement of artificial intelligence toward agentic science is currently bottlenecked by the challenge of ultra-long-horizon autonomy, the ability to sustain strategic coherence and iterative correction over experimental cycles…