The emergence of agent-based systems represents a significant advancement in artificial intelligence, with growing applications in automated data extraction. However, chemical information extraction remains a formidable challenge due to the inherent heterogeneity of chemical data. Current agent-based approaches, both general-purpose and domain-specific, exhibit limited performance in this domain. To address this gap, we present ChemX, a comprehensive collection of 10 manually curated and domain-expert-validated datasets focusing on nanomaterials and small molecules. These datasets are designed to rigorously evaluate and enhance automated extraction methodologies in chemistry. To demonstrate their utility, we conduct an extensive benchmarking study comparing existing state-of-the-art agentic systems such as ChatGPT Agent and chemical-specific data extraction agents. Additionally, we introduce our own single-agent approach that enables precise control over document preprocessing prior to extraction. We further evaluate the performance of modern baselines, such as GPT-5 and GPT-5 Thinking, to compare their capabilities with agentic approaches. Our empirical findings reveal persistent challenges in chemical information extraction, particularly in processing domain-specific terminology, complex tabular and schematic representations, and context-dependent ambiguities. The ChemX benchmark serves as a critical resource for advancing automated information extraction in chemistry, challenging the generalization capabilities of existing methods, and providing valuable insights into effective evaluation strategies.

Multi-agent systems (MAS) based on Large Language Models (LLMs) have the potential to solve tasks that are beyond the reach of any single LLM. However, this potential can only be realized when the collaboration mechanism between agents is optimized. Specifically, optimizing the communication structure between agents is critical for fruitful collaboration. Most existing approaches rely on fixed topologies, pretrained graph generators, optimization over edges, or employ external LLM judges, thereby adding to the complexity. In this work, we introduce a response-conditioned framework that adapts communication on-the-fly. Agents independently generate responses to the user query and assess peer contributions using an approximation of the Shapley value. A directed acyclic graph (DAG) is then constructed to regulate the propagation of the responses among agents, which ensures stable and efficient message transmission from high-contributing agents to others. This graph is dynamically updated based on the agent responses from the previous collaboration round. Since the proposed framework enables the self-organization of agents without additional supervision or training, we refer to it as SelfOrg. The SelfOrg framework goes beyond task- and query-level optimization and takes into account the stochastic nature of agent responses. Experiments with both strong and weak LLM backends demonstrate robust performance, with significant gains in the weak regime where prior methods collapse. We also theoretically show that multiple agents increase the chance of correctness and that the correct responses naturally dominate the information flow.

While there has been a surge of interest in automated scientific discovery (ASD), especially with the emergence of LLMs, it remains challenging for tools to generate hypotheses that are both testable and grounded in the scientific literature. Additionally, existing ideation tools are not adaptive to prior experimental outcomes. We developed HARPA to address these challenges by incorporating the ideation workflow inspired by human researchers. HARPA first identifies emerging research trends through literature mining, then explores hypothesis design spaces, and finally converges on precise, testable hypotheses by pinpointing research gaps and justifying design choices. Our evaluations show that HARPA-generated hypothesis-driven research proposals perform comparably to a strong baseline AI-researcher across most qualitative dimensions (e.g., specificity, novelty, overall quality), but achieve significant gains in feasibility(+0.78, p$<0.05$, bootstrap) and groundedness (+0.85, p$<0.01$, bootstrap) on a 10-point Likert scale. When tested with the ASD agent (CodeScientist), HARPA produced more successful executions (20 vs. 11 out of 40) and fewer failures (16 vs. 21 out of 40), showing that expert feasibility judgments track with actual execution success. Furthermore, to simulate how researchers continuously refine their understanding of what hypotheses are both testable and potentially interesting from experience, HARPA learns a reward model that scores new hypotheses based on prior experimental outcomes, achieving approx. a 28\% absolute gain over HARPA's untrained baseline scorer. Together, these methods represent a step forward in the field of AI-driven scientific discovery.

Software automation has long been a central goal of software engineering, striving for software development that proceeds without human intervention. Recent efforts have leveraged Artificial Intelligence (AI) to advance software automation with notable progress. However, current AI functions primarily as assistants to human developers, leaving software development still dependent on explicit human intervention. This raises a fundamental question: Can AI move beyond its role as an assistant to become a core component of software, thereby enabling genuine software automation? To investigate this vision, we introduce AI-Driven Self-Evolving Software, a new form of software that evolves continuously through direct interaction with users. We demonstrate the feasibility of this idea with a lightweight prototype built on a multi-agent architecture that autonomously interprets user requirements, generates and validates code, and integrates new functionalities. Case studies across multiple representative scenarios show that the prototype can reliably construct and reuse functionality, providing early evidence that such software systems can scale to more sophisticated applications and pave the way toward truly automated software development. We make code and cases in this work publicly available at https://anonymous.4open.science/r/live-software.

Large Language Models are increasingly deployed as autonomous agents for complex real-world tasks, yet existing systems often focus on isolated improvements without a unifying design for robustness and adaptability. We propose a generalist agent architecture that integrates three core components: a collective multi-agent framework combining planning and execution agents with critic model voting, a hierarchical memory system spanning working, semantic, and procedural layers, and a refined tool suite for search, code execution, and multimodal parsing. Evaluated on a comprehensive benchmark, our framework consistently outperforms open-source baselines and approaches the performance of proprietary systems. These results demonstrate the importance of system-level integration and highlight a path toward scalable, resilient, and adaptive AI assistants capable of operating across diverse domains and tasks.

Large language models have gained widespread prominence, yet their vulnerability to prompt injection and other adversarial attacks remains a critical concern. This paper argues for a security-by-design AI paradigm that proactively mitigates LLM vulnerabilities while enhancing performance. To achieve this, we introduce PromptShield, an ontology-driven framework that ensures deterministic and secure prompt interactions. It standardizes user inputs through semantic validation, eliminating ambiguity and mitigating adversarial manipulation. To assess PromptShield's security and performance capabilities, we conducted an experiment on an agent-based system to analyze cloud logs within Amazon Web Services (AWS), containing 493 distinct events related to malicious activities and anomalies. By simulating prompt injection attacks and assessing the impact of deploying PromptShield, our results demonstrate a significant improvement in model security and performance, achieving precision, recall, and F1 scores of approximately 94%. Notably, the ontology-based framework not only mitigates adversarial threats but also enhances the overall performance and reliability of the system. Furthermore, PromptShield's modular and adaptable design ensures its applicability beyond cloud security, making it a robust solution for safeguarding generative AI applications across various domains. By laying the groundwork for AI safety standards and informing future policy development, this work stimulates a crucial dialogue on the pivotal role of deterministic prompt engineering and ontology-based validation in ensuring the safe and responsible deployment of LLMs in high-stakes environments.

Reliable trajectory prediction from an ego-centric perspective is crucial for robotic navigation in human-centric environments. However, existing methods typically assume idealized observation histories, failing to account for the perceptual artifacts inherent in first-person vision, such as occlusions, ID switches, and tracking drift. This discrepancy between training assumptions and deployment reality severely limits model robustness. To bridge this gap, we introduce EgoTraj-Bench, the first real-world benchmark that grounds noisy, first-person visual histories in clean, bird's-eye-view future trajectories, enabling robust learning under realistic perceptual constraints. Building on this benchmark, we propose BiFlow, a dual-stream flow matching model that concurrently denoises historical observations and forecasts future motion by leveraging a shared latent representation. To better model agent intent, BiFlow incorporates our EgoAnchor mechanism, which conditions the prediction decoder on distilled historical features via feature modulation. Extensive experiments show that BiFlow achieves state-of-the-art performance, reducing minADE and minFDE by 10-15% on average and demonstrating superior robustness. We anticipate that our benchmark and model will provide a critical foundation for developing trajectory forecasting systems truly resilient to the challenges of real-world, ego-centric perception.

Long-horizon motion forecasting for multiple autonomous robots is challenging due to non-linear agent interactions, compounding prediction errors, and continuous-time evolution of dynamics. Learned dynamics of such a system can be useful in various applications such as travel time prediction, prediction-guided planning and generative simulation. In this work, we aim to develop an efficient trajectory forecasting model conditioned on multi-agent goals. Motivated by the recent success of physics-guided deep learning for partially known dynamical systems, we develop a model based on neural Controlled Differential Equations (CDEs) for long-horizon motion forecasting. Unlike discrete-time methods such as RNNs and transformers, neural CDEs operate in continuous time, allowing us to combine physics-informed constraints and biases to jointly model multi-robot dynamics. Our approach, named PINCoDE (Physics-Informed Neural Controlled Differential Equations), learns differential equation parameters that can be used to predict the trajectories of a multi-agent system starting from an initial condition. PINCoDE is conditioned on future goals and enforces physics constraints for robot motion over extended periods of time. We adopt a strategy that scales our model from 10 robots to 100 robots without the need for additional model parameters, while producing predictions with an average ADE below 0.5 m for a 1-minute horizon. Furthermore, progressive training with curriculum learning for our PINCoDE model results in a 2.7X reduction of forecasted pose error over 4 minute horizons compared to analytical models.

With the rapid growth of intelligent services, communication targets are shifting from humans to artificial intelligent (AI) agents, which require new paradigms to enable real-time perception, decision-making, and collaboration. Semantic communication, which conveys task-relevant meaning rather than raw data, offers a promising solution. However, its practical deployment remains constrained by dynamic environments and limited resources. To address these issues, this article proposes a semantic-driven AI agent communication framework and develops three enabling techniques. First, semantic adaptation transmission applies fine-tuning with real or generative samples to efficiently adapt models to varying environments. Second, semantic lightweight transmission incorporates pruning, quantization, and perception-aware sampling to reduce model complexity and alleviate computational burden on edge agents. Third, semantic self-evolution control employs distributed hierarchical decision-making to optimize multi-dimensional resources, enabling robust multi-agent collaboration in dynamic environments. Simulation results show that the proposed solutions achieve faster convergence and stronger robustness, while the proposed distributed hierarchical optimization method significantly outperforms conventional decision-making schemes, highlighting its potential for AI agent communication networks.