Molecular structure elucidation is a fundamental step in understanding chemical phenomena, with applications in identifying molecules in natural products, lab syntheses, forensic samples, and the interstellar medium. We consider the task of predicting a molecule's all-atom 3D structure given only its molecular formula and moments of inertia, motivated by the ability of rotational spectroscopy to measure these moments. While existing generative models can conditionally sample 3D structures with approximately correct moments, this soft conditioning fails to leverage the many digits of precision afforded by experimental rotational spectroscopy. To address this, we first show that the space of n-atom point clouds with a fixed set of moments of inertia is embedded in the Stiefel manifold St(n, 4). We then propose Stiefel Flow Matching as a generative model for elucidating 3D structure under exact moment constraints. Additionally, we learn simpler and shorter flows by finding approximate solutions for equivariant optimal transport on the Stiefel manifold. Empirically, enforcing exact moment constraints allows Stiefel Flow Matching to achieve higher success rates and faster sampling than Euclidean diffusion models, even on high-dimensional manifolds corresponding to large molecules in the GEOM dataset. Elucidating the structure of unknown molecules is a central task in chemistry, important for analyzing environmental samples (Moneta et al., 2023), identifying novel drugs (Sonstrom et al., 2023), and determining potential building blocks of life in the interstellar medium (McGuire et al., 2016). The challenge is to aggregate information from multiple sources of analytical data to unambiguously determine a molecule's structure. Rotational spectroscopy holds a unique capacity to provide precise measurements of a molecule's rotational constants, which are closely related to its moments of inertia. In turn, the connection between these moments and 3D structure has routinely provided the highest quality gas-phase 3D structures attainable from experiment (Domingos et al., 2020). Typically, structure elucidation with rotational spectroscopy proceeds by confirming whether a known structure's moments match with experiment (Lee & McCarthy, 2019; McCarthy et al., 2020). However, this approach is inherently restricted to molecules whose structures have already been catalogued, and leaves no prescription for undiscovered molecules such as novel natural products and key reactive intermediate species that cannot be easily isolated (Womack et al., 2015).

A narrative review is used to develop a theoretical evidence-based means-end framework to build an epistemic foundation to uphold explainable artificial intelligence instruments so that the reliability of outcomes generated from decision support systems can be assured and better explained to end-users. The implications of adopting an evidence-based approach to designing decision support systems in construction are discussed with emphasis placed on evaluating the strength, value, and utility of evidence needed to develop meaningful human explanations for end-users. While the developed means-end framework is focused on end-users, stakeholders can also utilize it to create meaningful human explanations. However, they will vary due to their different epistemic goals. Including evidence in the design and development of explainable artificial intelligence and decision support systems will improve decision-making effectiveness, enabling end-users' epistemic goals to be achieved. The proposed means-end framework is developed from a broad spectrum of literature. Thus, it is suggested that it can be used in construction and other engineering domains where there is a need to integrate evidence into the design of explainable artificial intelligence and decision support systems.

Artificial intelligence (AI) is driving transformative changes across numerous fields, revolutionizing conventional processes and creating new opportunities for innovation. The development of mechatronic systems is undergoing a similar transformation. Over the past decade, modeling, simulation, and optimization techniques have become integral to the design process, paving the way for the adoption of AI-based methods. In this paper, we examine the potential for integrating AI into the engineering design process, using the V-model from the VDI guideline 2206, considered the state-of-the-art in product design, as a foundation. We identify and classify AI methods based on their suitability for specific stages within the engineering product design workflow. Furthermore, we present a series of application examples where AI-assisted design has been successfully implemented by the authors. These examples, drawn from research projects within the DFG Priority Program \emph{SPP~2353: Daring More Intelligence - Design Assistants in Mechanics and Dynamics}, showcase a diverse range of applications across mechanics and mechatronics, including areas such as acoustics and robotics.

Rare diseases, despite their low individual incidence, collectively impact around 300 million people worldwide due to the huge number of diseases. The complexity of symptoms and the shortage of specialized doctors with relevant experience make diagnosing and treating rare diseases more challenging than common diseases. Recently, agents powered by large language models (LLMs) have demonstrated notable improvements across various domains. In the medical field, some agent methods have outperformed direct prompts in question-answering tasks from medical exams. However, current agent frameworks lack adaptation for real-world clinical scenarios, especially those involving the intricate demands of rare diseases. To address these challenges, we present RareAgents, the first multi-disciplinary team of LLM-based agents tailored to the complex clinical context of rare diseases. RareAgents integrates advanced planning capabilities, memory mechanisms, and medical tools utilization, leveraging Llama-3.1-8B/70B as the base model. Experimental results show that RareAgents surpasses state-of-the-art domain-specific models, GPT-4o, and existing agent frameworks in both differential diagnosis and medication recommendation for rare diseases. Furthermore, we contribute a novel dataset, MIMIC-IV-Ext-Rare, derived from MIMIC-IV, to support further advancements in this field.

Materials discovery and design aim to find components and structures with desirable properties over highly complex and diverse search spaces. Traditional solutions, such as high-throughput simulations and machine learning (ML), often rely on complex descriptors, which hinder generalizability and transferability across tasks. Moreover, these descriptors may deviate from experimental data due to inevitable defects and purity issues in the real world, which may reduce their effectiveness in practical applications. To address these challenges, we propose Darwin 1.5, an open-source large language model (LLM) tailored for materials science. By leveraging natural language as input, Darwin eliminates the need for task-specific descriptors and enables a flexible, unified approach to material property prediction and discovery. We employ a two-stage training strategy combining question-answering (QA) fine-tuning with multi-task learning (MTL) to inject domain-specific knowledge in various modalities and facilitate cross-task knowledge transfer. Through our strategic approach, we achieved a significant enhancement in the prediction accuracy of LLMs, with a maximum improvement of 60\% compared to LLaMA-7B base models. It further outperforms traditional machine learning models on various tasks in material science, showcasing the potential of LLMs to provide a more versatile and scalable foundation model for materials discovery and design.

Adsorption energy is a key reactivity descriptor in catalysis, enabling efficient screening for optimal catalysts. However, determining adsorption energy typically requires evaluating numerous adsorbate-catalyst configurations. Current algorithmic approaches rely on exhaustive enumeration of adsorption sites and configurations, which makes the process computationally intensive and does not inherently guarantee the identification of the global minimum energy. In this work, we introduce Adsorb-Agent, a Large Language Model (LLM) agent designed to efficiently identify system-specific stable adsorption configurations corresponding to the global minimum adsorption energy. Adsorb-Agent leverages its built-in knowledge and emergent reasoning capabilities to strategically explore adsorption configurations likely to hold adsorption energy. By reducing the reliance on exhaustive sampling, it significantly decreases the number of initial configurations required while improving the accuracy of adsorption energy predictions. We evaluate Adsorb-Agent's performance across twenty representative systems encompassing a range of complexities. The Adsorb-Agent successfully identifies comparable adsorption energies for 83.7% of the systems and achieves lower energies, closer to the actual global minimum, for 35% of the systems, while requiring significantly fewer initial configurations than conventional methods. Its capability is particularly evident in complex systems, where it identifies lower adsorption energies for 46.7% of systems involving intermetallic surfaces and 66.7% of systems with large adsorbate molecules. These results demonstrate the potential of Adsorb-Agent to accelerate catalyst discovery by reducing computational costs and improving the reliability of adsorption energy predictions.

In recent years, Geospatial Artificial Intelligence (GeoAI) has gained traction in the most relevant research works and industrial applications, while also becoming involved in various fields of use. This paper offers a comprehensive review of GeoAI as a synergistic concept applying Artificial Intelligence (AI) methods and models to geospatial data. A preliminary study is carried out, identifying the methodology of the work, the research motivations, the issues and the directions to be tracked, followed by exploring how GeoAI can be used in various interesting fields of application, such as precision agriculture, environmental monitoring, disaster management and urban planning. Next, a statistical and semantic analysis is carried out, followed by a clear and precise presentation of the challenges facing GeoAI. Then, a concrete exploration of the future prospects is provided, based on several informations gathered during the census. To sum up, this paper provides a complete overview of the correlation between AI and the geospatial domain, while mentioning the researches conducted in this context, and emphasizing the close relationship linking GeoAI with other advanced concepts such as geographic information systems (GIS) and large-scale geospatial data, known as big geodata. This will enable researchers and scientific community to assess the state of progress in this promising field, and will help other interested parties to gain a better understanding of the issues involved.

Colloidal synthesis of nanocrystals usually includes complex chemical reactions and multi-step crystallization processes. Despite the great success in the past 30 years, it remains challenging to clarify the correlations between synthetic parameters of chemical reaction and physical properties of nanocrystals. Here, we developed a deep learning-based nanocrystal synthesis model that correlates synthetic parameters with the final size and shape of target nanocrystals, using a dataset of 3500 recipes covering 348 distinct nanocrystal compositions. The size and shape labels were obtained from transmission electron microscope images using a segmentation model trained with a semi-supervised algorithm on a dataset comprising 1.2 million nanocrystals. By applying the reaction intermediate-based data augmentation method and elaborated descriptors, the synthesis model was able to predict nanocrystal's size with a mean absolute error of 1.39 nm, while reaching an 89% average accuracy for shape classification. The synthesis model shows knowledge transfer capabilities across different nanocrystals with inputs of new recipes. With that, the influence of chemicals on the final size of nanocrystals was further evaluated, revealing the importance order of nanocrystal composition, precursor or ligand, and solvent. Overall, the deep learning-based nanocrystal synthesis model offers a powerful tool to expedite the development of high-quality nanocrystals.

We propose a novel approach for reconstructing animatable 3D Gaussian avatars from monocular videos captured by commodity devices like smartphones. Photorealistic 3D head avatar reconstruction from such recordings is challenging due to limited observations, which leaves unobserved regions under-constrained and can lead to artifacts in novel views. To address this problem, we introduce a multi-view head diffusion model, leveraging its priors to fill in missing regions and ensure view consistency in Gaussian splatting renderings. To enable precise viewpoint control, we use normal maps rendered from FLAME-based head reconstruction, which provides pixel-aligned inductive biases. We also condition the diffusion model on VAE features extracted from the input image to preserve details of facial identity and appearance. For Gaussian avatar reconstruction, we distill multi-view diffusion priors by using iteratively denoised images as pseudo-ground truths, effectively mitigating over-saturation issues. To further improve photorealism, we apply latent upsampling to refine the denoised latent before decoding it into an image. We evaluate our method on the NeRSemble dataset, showing that GAF outperforms the previous state-of-the-art methods in novel view synthesis by a 5.34\% higher SSIM score. Furthermore, we demonstrate higher-fidelity avatar reconstructions from monocular videos captured on commodity devices.

Materials discovery and development are critical for addressing global challenges. Yet, the exponential growth in materials science literature comprising vast amounts of textual data has created significant bottlenecks in knowledge extraction, synthesis, and scientific reasoning. Large Language Models (LLMs) offer unprecedented opportunities to accelerate materials research through automated analysis and prediction. Still, their effective deployment requires domain-specific adaptation for understanding and solving domain-relevant tasks. Here, we present LLaMat, a family of foundational models for materials science developed through continued pretraining of LLaMA models on an extensive corpus of materials literature and crystallographic data. Through systematic evaluation, we demonstrate that LLaMat excels in materials-specific NLP and structured information extraction while maintaining general linguistic capabilities. The specialized LLaMat-CIF variant demonstrates unprecedented capabilities in crystal structure generation, predicting stable crystals with high coverage across the periodic table. Intriguingly, despite LLaMA-3's superior performance in comparison to LLaMA-2, we observe that LLaMat-2 demonstrates unexpectedly enhanced domain-specific performance across diverse materials science tasks, including structured information extraction from text and tables, more particularly in crystal structure generation, a potential adaptation rigidity in overtrained LLMs. Altogether, the present work demonstrates the effectiveness of domain adaptation towards developing practically deployable LLM copilots for materials research. Beyond materials science, our findings reveal important considerations for domain adaptation of LLMs, such as model selection, training methodology, and domain-specific performance, which may influence the development of specialized scientific AI systems.