Han Hao

Manuel S. Drehwald, Sagi Eppel, Jolina Li et al.

Visual recognition of materials and their states is essential for understanding most aspects of the world, from determining whether food is cooked, metal is rusted, or a chemical reaction has occurred. However, current image recognition methods are limited to specific classes and properties and can't handle the vast number of material states in the world. To address this, we present MatSim: the first dataset and benchmark for computer vision-based recognition of similarities and transitions between materials and textures, focusing on identifying any material under any conditions using one or a few examples. The dataset contains synthetic and natural images. The synthetic images were rendered using giant collections of textures, objects, and environments generated by computer graphics artists. We use mixtures and gradual transitions between materials to allow the system to learn cases with smooth transitions between states (like gradually cooked food). We also render images with materials inside transparent containers to support beverage and chemistry lab use cases. We use this dataset to train a siamese net that identifies the same material in different objects, mixtures, and environments. The descriptor generated by this net can be used to identify the states of materials and their subclasses using a single image. We also present the first few-shot material recognition benchmark with images from a wide range of fields, including the state of foods and drinks, types of grounds, and many other use cases. We show that a net trained on the MatSim synthetic dataset outperforms state-of-the-art models like Clip on the benchmark and also achieves good results on other unsupervised material classification tasks.

Ryan Burnell, Han Hao, Andrew R. A. Conway et al.

Building a theoretical understanding of the capabilities of large language models (LLMs) is vital for our ability to predict and explain the behavior of these systems. Here, we investigate the structure of LLM capabilities by extracting latent capabilities from patterns of individual differences across a varied population of LLMs. Using a combination of Bayesian and frequentist factor analysis, we analyzed data from 29 different LLMs across 27 cognitive tasks. We found evidence that LLM capabilities are not monolithic. Instead, they are better explained by three well-delineated factors that represent reasoning, comprehension and core language modeling. Moreover, we found that these three factors can explain a high proportion of the variance in model performance. These results reveal a consistent structure in the capabilities of different LLMs and demonstrate the multifaceted nature of these capabilities. We also found that the three abilities show different relationships to model properties such as model size and instruction tuning. These patterns help refine our understanding of scaling laws and indicate that changes to a model that improve one ability might simultaneously impair others. Based on these findings, we suggest that benchmarks could be streamlined by focusing on tasks that tap into each broad model ability.

Juan B. Pérez-Sánchez, Yunheng Zou, Jorge A. Campos-Gonzalez-Angulo et al.

Quantum chemistry is a foundational enabling tool for the fields of chemistry, materials science, computational biology and others. Despite of its power, the practical application of quantum chemistry simulations remains in the hands of qualified experts due to methodological complexity, software heterogeneity, and the need for informed interpretation of results. To bridge the accessibility gap for these tools and expand their reach to chemists with broader backgrounds, we introduce El Agente Quntur, a hierarchical, multi-agent AI system designed to operate not merely as an automation tool but as a research collaborator for computational quantum chemistry. Quntur was designed following three main strategies: i) elimination of hard-coded procedural policies in favour of reasoning-driven decisions, ii) construction of general and composable actions that facilitate generalization and efficiency, and iii) implementation of guided deep research to integrate abstract quantum-chemical reasoning across subdisciplines and a detailed understanding of the software's internal logic and syntax. Although instantiated in ORCA, these design principles are applicable to research agents more generally and easily expandable to additional quantum chemistry packages and beyond. Quntur supports the full range of calculations available in ORCA 6.0 and reasons over software documentation and scientific literature to plan, execute, adapt, and analyze in silico chemistry experiments following best practices. We discuss the advances and current bottlenecks in agentic systems operating at the research level in computational chemistry, and outline a roadmap toward a fully autonomous end-to-end computational chemistry research agent.

Kai Zhang, Zekai Zhang, Xihe Sun et al.

Automatic vision inspection holds significant importance in industry inspection. While multimodal large language models (MLLMs) exhibit strong language understanding capabilities and hold promise for this task, their performance remains significantly inferior to that of human experts. In this context, we identify two key challenges: (i) insufficient integration of anomaly detection (AD) knowledge during pre-training, and (ii) the lack of technically precise and context-aware language generation for anomaly reasoning. To address these issues, we propose ADSeeker, an anomaly task assistant designed to enhance inspection performance through knowledge-grounded reasoning. ADSeeker first leverages a curated visual document knowledge base, SEEK-M&V, which we construct to address the limitations of existing resources that rely solely on unstructured text. SEEK-M\&V includes semantic-rich descriptions and image-document pairs, enabling more comprehensive anomaly understanding. To effectively retrieve and utilize this knowledge, we introduce the Query Image-Knowledge Retrieval-Augmented Generation Q2K RAG framework. To further enhance the performance in zero-shot anomaly detection (ZSAD), ADSeeker leverages the Hierarchical Sparse Prompt mechanism and type-level features to efficiently extract anomaly patterns. Furthermore, to tackle the challenge of limited industry anomaly detection (IAD) data, we introduce the largest-scale AD dataset, Multi-type Anomaly MulA, encompassing 72 multi-scale defect types across 26 categories. Extensive experiments show that our plug-and-play framework, ADSeeker, achieves state-of-the-art zero-shot performance on several benchmark datasets.

Changhyeok Choi, Yunheng Zou, Marcel Müller et al.

We present El Agente Estructural, a multimodal, natural-language-driven geometry-generation and manipulation agent for autonomous chemistry and molecular modelling. Unlike molecular generation or editing via generative models, Estructural mimics how human experts directly manipulate molecular systems in three dimensions by integrating a comprehensive set of domain-informed tools and vision-language models. This design enables precise control over atomic or functional group replacements, atomic connectivity, and stereochemistry without the need to rebuild extensive core molecular frameworks. Through a series of representative case studies, we demonstrate that Estructural enables chemically meaningful geometry manipulation across a wide range of real-world scenarios. These include site-selective functionalization, ligand binding, ligand exchange, stereochemically controlled structure construction, isomer interconversion, fragment-level structural analysis, image-guided generation of structures from schematic reaction mechanisms, and mechanism-driven geometry generation and modification. These examples illustrate how multimodal reasoning, when combined with specialized geometry-aware tools, supports interactive and context-aware molecular modelling beyond structure generation. Looking forward, the integration of Estructural into El Agente Quntur, an autonomous multi-agent quantum chemistry platform, enhances its capabilities by adding sophisticated tools for the generation and editing of three-dimensional structures.

Yizhe Chi, Deyao Hong, Dapeng Jiang et al.

Current LLM agent benchmarks, which predominantly focus on binary pass/fail tasks such as code generation or search-based question answering, often neglect the value of real-world engineering that is often captured through the iterative optimization of feasible designs. To this end, we introduce Frontier-Eng, a human-verified benchmark for generative optimization -- an iterative propose-execute-evaluate loop in which an agent generates candidate artifacts, receives executable verifier feedback, and revises them under a fixed interaction budget -- spanning $47$ tasks across five broad engineering categories. Unlike previous suites, Frontier-Eng tasks are grounded in industrial-grade simulators and verifiers that provide continuous reward signals and enforce hard feasibility constraints under constrained budgets. We evaluate eight frontier language models using representative search frameworks, finding that while Claude 4.6 Opus achieves the most robust performance, the benchmark remains challenging for all models. Our analysis suggests a dual power-law decay in improvement frequency ($\sim$ 1/iteration) and magnitude ($\sim$ 1/improvement count). We further show that although width improves parallelism and diversity, depth remains crucial for hard-won improvements under a fixed budget. Frontier-Eng establishes a new standard for assessing the capacity of AI agents to integrate domain knowledge with executable feedback to solve complex, open-ended engineering problems.

Panpan Niu, Han Hao, Hao Wu et al.

Clustered cell-free networks have emerged as a promising architecture for sixth generation ultra-dense wireless communication systems by enabling local cooperation among base stations while controlling system complexity. For resource allocation and performance optimization of such networks, accurate and efficient estimation of the ergodic achievable downlink rate is a fundamental prerequisite. Existing rate estimation approaches mainly rely on computationally prohibitive Monte Carlo simulations or adopt random matrix theory-based methods, which have been well-developed for conventional cellular and cell-free networks. However, existing RMT-based methods have not addressed the unique inter-subnetwork interference in clustered cell-free networks, and therefore lack an efficient solution for accurate downlink rate estimation under both regularized zero-forcing and zero-forcing precoding. In this paper, we propose a stabilized element-wise rate estimation method for downlink rate estimation in clustered cell-free networks. We establish the diagonal element-wise convergence of resolvent matrices, which enables the derivation of deterministic equivalents for inter-subnetwork interference and the downlink ergodic rate. We further introduce a stabilized variable transformation to address the numerical instability when the regularization parameter is very small, hereby enabling a unified formulation applicable to both regularized zero-forcing and zero-forcing precoding. Simulation results show that the proposed method achieves a relative error below 6% while significantly reducing computational complexity compared with the Monte Carlo simulation.

Ziyang Liu, Xinyan Guo, Xuchen Wei et al.

While recent autonomous agents demonstrate impressive capabilities, they predominantly rely on manually scripted workflows and handcrafted heuristics, inherently limiting their potential for open-ended improvement. To address this, we propose Escher-Loop, a fully closed-loop framework that operationalizes the mutual evolution of two distinct populations: Task Agents that solve concrete problems, and Optimizer Agents that recursively refine both the task agents and themselves. To sustain this self-referential evolution, we propose a dynamic benchmarking mechanism that seamlessly reuses the empirical scores of newly generated task agents as relative win-loss signals to update optimizers' scores. This mechanism leverages the evolution of task agents as an inherent signal to drive the evaluation and refinement of optimizers without additional overhead. Empirical evaluations on mathematical optimization problems demonstrate that Escher-Loop effectively pushes past the performance ceilings of static baselines, achieving the highest absolute peak performance across all evaluated tasks under matched compute. Remarkably, we observe that the optimizer agents dynamically adapt their strategies to match the shifting demands of high-performing task agents, which explains the system's continuous improvement and superior late-stage performance.

Kourosh Darvish, Marta Skreta, Yuchi Zhao et al. · gatech, nvidia

Chemistry experiments can be resource- and labor-intensive, often requiring manual tasks like polishing electrodes in electrochemistry. Traditional lab automation infrastructure faces challenges adapting to new experiments. To address this, we introduce ORGANA, an assistive robotic system that automates diverse chemistry experiments using decision-making and perception tools. It makes decisions with chemists in the loop to control robots and lab devices. ORGANA interacts with chemists using Large Language Models (LLMs) to derive experiment goals, handle disambiguation, and provide experiment logs. ORGANA plans and executes complex tasks with visual feedback, while supporting scheduling and parallel task execution. We demonstrate ORGANA's capabilities in solubility, pH measurement, recrystallization, and electrochemistry experiments. In electrochemistry, it executes a 19-step plan in parallel to characterize quinone derivatives for flow batteries. Our user study shows ORGANA reduces frustration and physical demand by over 50%, with users saving an average of 80.3% of their time when using it.

Yunheng Zou, Austin H. Cheng, Abdulrahman Aldossary et al.

Computational chemistry tools are widely used to study the behaviour of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for experts. In this work, we introduce El Agente Q, an LLM-based multi-agent system that dynamically generates and executes quantum chemistry workflows from natural language user prompts. The system is built on a novel cognitive architecture featuring a hierarchical memory framework that enables flexible task decomposition, adaptive tool selection, post-analysis, and autonomous file handling and submission. El Agente Q is benchmarked on six university-level course exercises and two case studies, demonstrating robust problem-solving performance (averaging >87% task success) and adaptive error handling through in situ debugging. It also supports longer-term, multi-step task execution for more complex workflows, while maintaining transparency through detailed action trace logs. Together, these capabilities lay the foundation for increasingly autonomous and accessible quantum chemistry.