Scientific research increasingly relies on specialized computational tools, yet effectively utilizing these tools demands substantial domain expertise. While Large Language Models (LLMs) show promise in tool automation, they struggle to seamlessly integrate and orchestrate multiple tools for complex scientific workflows. Here, we present SciToolAgent, an LLM-powered agent that automates hundreds of scientific tools across biology, chemistry, and materials science. At its core, SciToolAgent leverages a scientific tool knowledge graph that enables intelligent tool selection and execution through graph-based retrieval-augmented generation. The agent also incorporates a comprehensive safety-checking module to ensure responsible and ethical tool usage. Extensive evaluations on a curated benchmark demonstrate that SciToolAgent significantly outperforms existing approaches. Case studies in protein engineering, chemical reactivity prediction, chemical synthesis, and metal-organic framework screening further demonstrate SciToolAgent's capability to automate complex scientific workflows, making advanced research tools accessible to both experts and non-experts.

Structural drawings are widely used in many fields, e.g., mechanical engineering, civil engineering, etc. In civil engineering, structural drawings serve as the main communication tool between architects, engineers, and builders to avoid conflicts, act as legal documentation, and provide a reference for future maintenance or evaluation needs. They are often organized using key elements such as title/subtitle blocks, scales, plan views, elevation view, sections, and detailed sections, which are annotated with standardized symbols and line types for interpretation by engineers and contractors. Despite advances in software capabilities, the task of generating a structural drawing remains labor-intensive and time-consuming for structural engineers. Here we introduce a novel generative AI-based method for generating structural drawings employing a large language model (LLM) agent. The method incorporates a retrieval-augmented generation (RAG) technique using externally-sourced facts to enhance the accuracy and reliability of the language model. This method is capable of understanding varied natural language descriptions, processing these to extract necessary information, and generating code to produce the desired structural drawing in AutoCAD. The approach developed, demonstrated and evaluated herein enables the efficient and direct conversion of a structural drawing's natural language description into an AutoCAD drawing, significantly reducing the workload compared to current working process associated with manual drawing production, facilitating the typical iterative process of engineers for expressing design ideas in a simplified way.

Data used for training structural health monitoring (SHM) systems are expensive and often impractical to obtain, particularly labelled data. Population-based SHM presents a potential solution to this issue by considering the available data across a population of structures. However, differences between structures will mean the training and testing distributions will differ; thus, conventional machine learning methods cannot be expected to generalise between structures. To address this issue, transfer learning (TL), can be used to leverage information across related domains. An important consideration is that the lack of labels in the target domain limits data-based metrics to quantifying the discrepancy between the marginal distributions. Thus, a prerequisite for the application of typical unsupervised TL methods is to identify suitable source structures (domains), and a set of features, for which the conditional distributions are related to the target structure. Generally, the selection of domains and features is reliant on domain expertise; however, for complex mechanisms, such as the influence of damage on the dynamic response of a structure, this task is not trivial. In this paper, knowledge of physics is leveraged to select more similar features, the modal assurance criterion (MAC) is used to quantify the correspondence between the modes of healthy structures. The MAC is shown to have high correspondence with a supervised metric that measures joint-distribution similarity, which is the primary indicator of whether a classifier will generalise between domains. The MAC is proposed as a measure for selecting a set of features that behave consistently across domains when subjected to damage, i.e. features with invariance in the conditional distributions. This approach is demonstrated on numerical and experimental case studies to verify its effectiveness in various applications.

Existing post-hoc model-agnostic methods generate external explanations for opaque models, primarily by locally attributing the model output to its input features. However, they often lack an explicit and systematic framework for quantifying the contribution of individual features. Building on the Taylor expansion framework introduced by Deng et al. (2024) to unify existing local attribution methods, we propose a rigorous set of postulates -- "precision", "federation", and "zero-discrepancy" -- to govern Taylor term-specific attribution. Guided by these postulates, we introduce TaylorPODA (Taylor expansion-derived imPortance-Order aDapted Attribution), which incorporates an additional "adaptation" property. This property enables alignment with task-specific goals, especially in post-hoc settings lacking ground-truth explanations. Empirical evaluations demonstrate that TaylorPODA achieves competitive results against baseline methods, providing principled and visualization-friendly explanations. This work represents a step toward the trustworthy deployment of opaque models by offering explanations with stronger theoretical grounding.

As demand for high-purity lithium surges with the growth of the electric vehicle (EV) industry, cost-effective extraction from lower-grade North American sources like the Smackover Formation is critical. These resources, unlike high-purity South American brines, require innovative purification techniques to be economically viable. Continuous crystallization is a promising method for producing battery-grade lithium carbonate, but its optimization is challenged by a complex parameter space and limited data. This study introduces a Human-in-the-Loop (HITL) assisted active learning framework to optimize the continuous crystallization of lithium carbonate. By integrating human expertise with data-driven insights, our approach accelerates the optimization of lithium extraction from challenging sources. Our results demonstrate the framework's ability to rapidly adapt to new data, significantly improving the process's tolerance to critical impurities like magnesium from the industry standard of a few hundred ppm to as high as 6000 ppm. This breakthrough makes the exploitation of low-grade, impurity-rich lithium resources feasible, potentially reducing the need for extensive pre-refinement processes. By leveraging artificial intelligence, we have refined operational parameters and demonstrated that lower-grade materials can be used without sacrificing product quality. This advancement is a significant step towards economically harnessing North America's vast lithium reserves, such as those in the Smackover Formation, and enhancing the sustainability of the global lithium supply chain.

In August 2024, Bittensor's Subnet 9 (SN9) demonstrated that a distributed network of incentivized, permissionless actors could each pretrain large language models (LLMs) ranging from 700 million to 14 billion parameters, while surpassing established baselines. While that work validated blockchain-based decentralized pretraining as viable, it contained core issues: (i) every miner had to fit an entire model locally, and (ii) "winner-takes-all" rewards encouraged model hoarding. Here we introduce IOTA (Incentivized Orchestrated Training Architecture), an architecture that addresses these limitations by transforming SN9's previously isolated competitors into a single cooperating unit that can scale arbitrarily while still rewarding each contributor fairly. Key preliminary results: (1) Data- and Pipeline-parallel SWARM architecture - An orchestrator distributes model layers across heterogeneous miners and streams activations between them, enabling model sizes to scale with the number of participants rather than being constrained by the VRAM of a single machine; (2) Granular, continuous incentives - Validators measure each miner's contribution and allocate token emissions proportionally; (3) Activation compression - We used model-bottlenecks to cut communication bandwidths of activations by up to 128x, vastly improving training speed; (4) Butterfly All-Reduce - Miners average disjoint parameter slices in O(1) bandwidth, offering linear scalability, redundancy and built-in collusion detection; (5) CLASP (Contribution Loss Assessment via Sampling of Pathways) - A fair attribution scheme assigns credit to miners proportional to their marginal utility and detects exploits, even when contributions are interdependent across the pipeline.

Multi-solid systems are foundational to a wide range of real-world applications, yet modeling their complex interactions remains challenging. Existing deep learning methods predominantly rely on implicit modeling, where the factors influencing solid deformation are not explicitly represented but are instead indirectly learned. However, as the number of solids increases, these methods struggle to accurately capture intricate physical interactions. In this paper, we introduce a novel explicit modeling paradigm that incorporates factors influencing solid deformation through structured modules. Specifically, we present Unisoma, a unified and flexible Transformer-based model capable of handling variable numbers of solids. Unisoma directly captures physical interactions using contact modules and adaptive interaction allocation mechanism, and learns the deformation through a triplet relationship. Compared to implicit modeling techniques, explicit modeling is more well-suited for multi-solid systems with diverse coupling patterns, as it enables detailed treatment of each solid while preventing information blending and confusion. Experimentally, Unisoma achieves consistent state-of-the-art performance across seven well-established datasets and two complex multi-solid tasks. Code is avaiable at https://github.com/therontau0054/Unisoma.

The wood processing industry, particularly in facilities such as sawmills and MDF production lines, requires accurate and efficient identification of species and thickness of the wood. Although traditional methods rely heavily on expert human labor, they are slow, inconsistent, and prone to error, especially when processing large volumes. This study focuses on practical and cost-effective machine learning frameworks that automate the estimation of timber log diameter using standard RGB images captured under real-world working conditions. We employ the YOLOv5 object detection algorithm, fine-tuned on a public dataset (TimberSeg 1.0), to detect individual timber logs and estimate thickness through bounding-box dimensions. Unlike previous methods that require expensive sensors or controlled environments, this model is trained on images taken in typical industrial sheds during timber delivery. Experimental results show that the model achieves a mean Average Precision (mAP@0.5) of 0.64, demonstrating reliable log detection even with modest computing resources. This lightweight, scalable solution holds promise for practical integration into existing workflows, including on-site inventory management and preliminary sorting, particularly in small and medium-sized operations.

Due to environmental changes and sensor aging, sensor drift challenges the performance of electronic nose systems in gas classification during real-world deployment. Previous studies using the UCI Gas Sensor Array Drift Dataset reported promising drift compensation results but lacked robust statistical experimental validation and may overcompensate for sensor drift, losing class-related variance.To address these limitations and improve sensor drift compensation with statistical rigor, we first designed two domain adaptation tasks based on the same electronic nose dataset: using the first batch to predict the remaining batches, simulating a controlled laboratory setting; and predicting the next batch using all prior batches, simulating continuous training data updates for online training. We then systematically tested three methods: our proposed novel Knowledge Distillation (KD) method, the benchmark method Domain Regularized Component Analysis (DRCA), and a hybrid method KD-DRCA, across 30 random test set partitions on the UCI dataset. We showed that KD consistently outperformed both DRCA and KD-DRCA, achieving up to an 18% improvement in accuracy and 15% in F1-score, demonstrating KD's superior effectiveness in drift compensation. This is the first application of KD for electronic nose drift mitigation, significantly outperforming the previous state-of-the-art DRCA method and enhancing the reliability of sensor drift compensation in real-world environments.

Alloy discovery is central to advancing modern industry but remains hindered by the vastness of compositional design space and the costly validation. Here, we present AutoMAT, a hierarchical and autonomous framework grounded in and validated by experiments, which integrates large language models, automated CALPHAD-based simulations, and AI-driven search to accelerate alloy design. Spanning the entire pipeline from ideation to validation, AutoMAT achieves high efficiency, accuracy, and interpretability without the need for manually curated large datasets. In a case study targeting a lightweight, high-strength alloy, AutoMAT identifies a titanium alloy with 8.1% lower density and comparable yield strength relative to the state-of-the-art reference, achieving the highest specific strength among all comparisons. In a second case targeting high-yield-strength high-entropy alloys, AutoMAT achieves a 28.2% improvement in yield strength over the base alloy. In both cases, AutoMAT reduces the discovery timeline from years to weeks, illustrating its potential as a scalable and versatile platform for next-generation alloy design.