Objectives: To evaluate GPT-4o's ability to extract diagnostic labels (with uncertainty) from free-text radiology reports and to test how these labels affect multi-label image classification of musculoskeletal radiographs. Methods: This retrospective study included radiography series of the clavicle (n=1,170), elbow (n=3,755), and thumb (n=1,978). After anonymization, GPT-4o filled out structured templates by indicating imaging findings as present ("true"), absent ("false"), or "uncertain." To assess the impact of label uncertainty, "uncertain" labels of the training and validation sets were automatically reassigned to "true" (inclusive) or "false" (exclusive). Label-image-pairs were used for multi-label classification using ResNet50. Label extraction accuracy was manually verified on internal (clavicle: n=233, elbow: n=745, thumb: n=393) and external test sets (n=300 for each). Performance was assessed using macro-averaged receiver operating characteristic (ROC) area under the curve (AUC), precision recall curves, sensitivity, specificity, and accuracy. AUCs were compared with the DeLong test. Results: Automatic extraction was correct in 98.6% (60,618 of 61,488) of labels in the test sets. Across anatomic regions, label-based model training yielded competitive performance measured by macro-averaged AUC values for inclusive (e.g., elbow: AUC=0.80 [range, 0.62-0.87]) and exclusive models (elbow: AUC=0.80 [range, 0.61-0.88]). Models generalized well on external datasets (elbow [inclusive]: AUC=0.79 [range, 0.61-0.87]; elbow [exclusive]: AUC=0.79 [range, 0.63-0.89]). No significant differences were observed across labeling strategies or datasets (p>=0.15). Conclusion: GPT-4o extracted labels from radiologic reports to train competitive multi-label classification models with high accuracy. Detected uncertainty in the radiologic reports did not influence the performance of these models.

A multi-agent AI model is used to automate the discovery of new metallic alloys, integrating multimodal data and external knowledge including insights from physics via atomistic simulations. Our multi-agent system features three key components: (a) a suite of LLMs responsible for tasks such as reasoning and planning, (b) a group of AI agents with distinct roles and expertise that dynamically collaborate, and (c) a newly developed graph neural network (GNN) model for rapid retrieval of key physical properties. A set of LLM-driven AI agents collaborate to automate the exploration of the vast design space of MPEAs, guided by predictions from the GNN. We focus on the NbMoTa family of body-centered cubic (bcc) alloys, modeled using an ML-based interatomic potential, and target two key properties: the Peierls barrier and solute/screw dislocation interaction energy. Our GNN model accurately predicts these atomic-scale properties, providing a faster alternative to costly brute-force calculations and reducing the computational burden on multi-agent systems for physics retrieval. This AI system revolutionizes materials discovery by reducing reliance on human expertise and overcoming the limitations of direct all-atom simulations. By synergizing the predictive power of GNNs with the dynamic collaboration of LLM-based agents, the system autonomously navigates vast alloy design spaces, identifying trends in atomic-scale material properties and predicting macro-scale mechanical strength, as demonstrated by several computational experiments. This approach accelerates the discovery of advanced alloys and holds promise for broader applications in other complex systems, marking a significant step forward in automated materials design.

Detecting and analyzing various defect types in semiconductor materials is an important prerequisite for understanding the underlying mechanisms as well as tailoring the production processes. Analysis of microscopy images that reveal defects typically requires image analysis tasks such as segmentation and object detection. With the permanently increasing amount of data that is produced by experiments, handling these tasks manually becomes more and more impossible. In this work, we combine various image analysis and data mining techniques for creating a robust and accurate, automated image analysis pipeline. This allows for extracting the type and position of all defects in a microscopy image of a KOH-etched 4H-SiC wafer that was stitched together from approximately 40,000 individual images.

Crystalline materials, such as metals and semiconductors, nearly always contain a special defect type called dislocation. This defect decisively determines many important material properties, e.g., strength, fracture toughness, or ductility. Over the past years, significant effort has been put into understanding dislocation behavior across different length scales via experimental characterization techniques and simulations. This paper introduces the dislocation ontology (DISO), which defines the concepts and relationships related to linear defects in crystalline materials. We developed DISO using a top-down approach in which we start defining the most general concepts in the dislocation domain and subsequent specialization of them. DISO is published through a persistent URL following W3C best practices for publishing Linked Data. Two potential use cases for DISO are presented to illustrate its usefulness in the dislocation dynamics domain. The evaluation of the ontology is performed in two directions, evaluating the success of the ontology in modeling a real-world domain and the richness of the ontology.

This paper critically analyzes conventional and biomimetic robotic arms, underscoring the trade-offs between size, motion range, and load capacity in current biomimetic models. By delving into the human shoulder's mechanical intelligence, particularly the glenohumeral joint's intricate features such as its unique ball-and-socket structure and self-locking mechanism, we pinpoint innovations that bolster both stability and mobility while maintaining compactness. To substantiate these insights, we present a groundbreaking biomimetic robotic glenohumeral joint that authentically mirrors human musculoskeletal elements, from ligaments to tendons, integrating the biological joint's mechanical intelligence. Our exhaustive simulations and tests reveal enhanced flexibility and load capacity for the robotic joint. The advanced robotic arm demonstrates notable capabilities, including a significant range of motions and a 4 kg payload capacity, even exerting over 1.5 Nm torque. This study not only confirms the human shoulder joint's mechanical innovations but also introduces a pioneering design for a next-generation biomimetic robotic arm, setting a new benchmark in robotic technology.

The computational method of discrete dislocation dynamics (DDD), used as a coarse-grained model of true atomistic dynamics of lattice dislocations, has become of powerful tool to study metal plasticity arising from the collective behavior of dislocations. As a mesoscale approach, motion of dislocations in the DDD model is prescribed via the mobility law; a function which specifies how dislocation lines should respond to the driving force. However, the development of traditional hand-crafted mobility laws can be a cumbersome task and may involve detrimental simplifications. Here we introduce a machine-learning (ML) framework to streamline the development of data-driven mobility laws which are modeled as graph neural networks (GNN) trained on large-scale Molecular Dynamics (MD) simulations of crystal plasticity. We illustrate our approach on BCC tungsten and demonstrate that our GNN mobility implemented in large-scale DDD simulations accurately reproduces the challenging tension/compression asymmetry observed in ground-truth MD simulations while correctly predicting the flow stress at lower straining rate conditions unseen during training, thereby demonstrating the ability of our method to learn relevant dislocation physics. Our DDD+ML approach opens new promising avenues to improve fidelity of the DDD model and to incorporate more complex dislocation motion behaviors in an automated way, providing a faithful proxy for dislocation dynamics several orders of magnitude faster than ground-truth MD simulations.

The aim of this work is to improve musculoskeletal-based models of the upper-limb Wrench Feasible Set i.e. the set of achievable maximal wrenches at the hand for applications in collaborative robotics and computer aided ergonomics. In particular, a recent method performing wrench capacity evaluation called the Iterative Convex Hull Method is upgraded in order to integrate non dislocation and compression limitation constraints at the glenohumeral joint not taken into account in the available models. Their effects on the amplitude of the force capacities at the hand, glenohumeral joint reaction forces and upper-limb muscles coordination in comparison to the original iterative convex hull method are investigated in silico. The results highlight the glenohumeral potential dislocation for the majority of elements of the wrench feasible set with the original Iterative Convex Hull method and the fact that the modifications satisfy correctly stability constraints at the glenohumeral joint. Also, the induced muscles coordination pattern favors the action of stabilizing muscles, in particular the rotator-cuff muscles, and lowers that of known potential destabilizing ones according to the literature.

We propose an effective method for removing thermal vibrations that complicate the task of analyzing complex dynamics in atomistic simulation of condensed matter. Our method iteratively subtracts thermal noises or perturbations in atomic positions using a denoising score function trained on synthetically noised but otherwise perfect crystal lattices. The resulting denoised structures clearly reveal underlying crystal order while retaining disorder associated with crystal defects. Purely geometric, agnostic to interatomic potentials, and trained without inputs from explicit simulations, our denoiser can be applied to simulation data generated from vastly different interatomic interactions. The denoiser is shown to improve existing classification methods such as common neighbor analysis and polyhedral template matching, reaching perfect classification accuracy on a recent benchmark dataset of thermally perturbed structures up to the melting point. Demonstrated here in a wide variety of atomistic simulation contexts, the denoiser is general, robust, and readily extendable to delineate order from disorder in structurally and chemically complex materials.

Discrete dislocation dynamics (DDD) is a widely employed computational method to study plasticity at the mesoscale that connects the motion of dislocation lines to the macroscopic response of crystalline materials. However, the computational cost of DDD simulations remains a bottleneck that limits its range of applicability. Here, we introduce a new DDD-GNN framework in which the expensive time-integration of dislocation motion is entirely substituted by a graph neural network (GNN) model trained on DDD trajectories. As a first application, we demonstrate the feasibility and potential of our method on a simple yet relevant model of a dislocation line gliding through an array of obstacles. We show that the DDD-GNN model is stable and reproduces very well unseen ground-truth DDD simulation responses for a range of straining rates and obstacle densities, without the need to explicitly compute nodal forces or dislocation mobilities during time-integration. Our approach opens new promising avenues to accelerate DDD simulations and to incorporate more complex dislocation motion behaviors.

The chemical space for designing materials is practically infinite. This makes disruptive progress by traditional physics-based modeling alone challenging. Yet, training data for identifying composition–structure–property relations by artificial intelligence are sparse. We discuss opportunities to discover new chemically complex materials by hybrid methods where physics laws are combined with artificial intelligence. Machine learning models have been widely applied to boost the computational efficiency of searching vast chemical space of compositionally complex materials. This Perspective summarizes the recent developments and proposes future opportunities, such as the physics-informed machine learning models.