cond-mat.mtrl-sci

arXiv:2501.10385v1 Announce Type: new Abstract: The emergence of large language models (LLMs) has accelerated the development of self-driving laboratories (SDLs) for materials research. Despite their transformative potential, current SDL implementations rely on rigid, predefined protocols that limit their adaptability to dynamic experimental scenarios across different labs. A significant challenge persists in measuring how effectively AI agents can replicate the adaptive decision-making and experimental intuition of expert scientists. Here, we introduce AILA (Artificially Intelligent Lab Assistant), a framework that automates atomic force microscopy (AFM) through LLM-driven agents. Using AFM as an experimental testbed, we develop AFMBench-a comprehensive evaluation suite that challenges AI agents based on language models like GPT-4o and GPT-3.5 to perform tasks spanning the scientific workflow: from experimental design to results analysis. Our systematic assessment shows that state-of-the-art language models struggle even with basic tasks such as documentation retrieval, leading to a significant decline in performance in multi-agent coordination scenarios. Further, we observe that LLMs exhibit a tendency to not adhere to instructions or even divagate to additional tasks beyond the original request, raising serious concerns regarding safety alignment aspects of AI agents for SDLs. Finally, we demonstrate the application of AILA on increasingly complex experiments open-ended experiments: automated AFM calibration, high-resolution feature detection, and mechanical property measurement. Our findings emphasize the necessity for stringent benchmarking protocols before deploying AI agents as laboratory assistants across scientific disciplines.

arXiv:2404.07381v2 Announce Type: replace-cross Abstract: Exploring the structural, chemical, and physical properties of matter on the nano- and atomic scales has become possible with the recent advances in aberration-corrected electron energy-loss spectroscopy (EELS) in scanning transmission electron microscopy (STEM). However, the current paradigm of STEM-EELS relies on the classical rectangular grid sampling, in which all surface regions are assumed to be of equal a priori interest. This is typically not the case for real-world scenarios, where phenomena of interest are concentrated in a small number of spatial locations. One of foundational problems is the discovery of nanometer- or atomic scale structures having specific signatures in EELS spectra. Here we systematically explore the hyperparameters controlling deep kernel learning (DKL) discovery workflows for STEM-EELS and identify the role of the local structural descriptors and acquisition functions on the experiment progression. In agreement with actual experiment, we observe that for certain parameter combinations the experiment path can be trapped in the local minima. We demonstrate the approaches for monitoring automated experiment in the real and feature space of the system and monitor knowledge acquisition of the DKL model. Based on these, we construct intervention strategies, thus defining human-in the loop automated experiment (hAE). This approach can be further extended to other techniques including 4D STEM and other forms of spectroscopic imaging.

arXiv:2501.12222v1 Announce Type: cross Abstract: We used our developed AI search engine~(InvDesFlow) to perform extensive investigations regarding ambient stable superconducting hydrides. A cubic structure Li$_2$AuH$_6$ with Au-H octahedral motifs is identified to be a candidate. After performing thermodynamical analysis, we provide a feasible route to experimentally synthesize this material via the known LiAu and LiH compounds under ambient pressure. The further first-principles calculations suggest that Li$_2$AuH$_6$ shows a high superconducting transition temperature ($T_c$) $\sim$ 140 K under ambient pressure. The H-1$s$ electrons strongly couple with phonon modes of vibrations of Au-H octahedrons as well as vibrations of Li atoms, where the latter is not taken seriously in other previously similar cases. Hence, different from previous claims of searching metallic covalent bonds to find high-$T_c$ superconductors, we emphasize here the importance of those phonon modes with strong electron-phonon coupling (EPC). And we suggest that one can intercalate atoms into binary or ternary hydrides to introduce more potential phonon modes with strong EPC, which is an effective approach to find high-$T_c$ superconductors within multicomponent compounds.

arXiv:2501.12149v1 Announce Type: cross Abstract: Density functional theory (DFT) is probably the most promising approach for quantum chemistry calculations considering its good balance between calculations precision and speed. In recent years, several neural network-based functionals have been developed for exchange-correlation energy approximation in DFT, DM21 developed by Google Deepmind being the most notable between them. This study focuses on evaluating the efficiency of DM21 functional in predicting molecular geometries, with a focus on the influence of oscillatory behavior in neural network exchange-correlation functionals. We implemented geometry optimization in PySCF for the DM21 functional in geometry optimization problem, compared its performance with traditional functionals, and tested it on various benchmarks. Our findings reveal both the potential and the current challenges of using neural network functionals for geometry optimization in DFT. We propose a solution extending the practical applicability of such functionals and allowing to model new substances with their help.

arXiv:2501.11225v1 Announce Type: cross Abstract: Transmission electron microscope (TEM) images are often corrupted by noise, hindering their interpretation. To address this issue, we propose a deep learning-based approach using simulated images. Using density functional theory calculations with a set of pseudo-atomic orbital basis sets, we generate highly accurate ground truth images. We introduce four types of noise into these simulations to create realistic training datasets. Each type of noise is then used to train a separate convolutional neural network (CNN) model. Our results show that these CNNs are effective in reducing noise, even when applied to images with different noise levels than those used during training. However, we observe limitations in some cases, particularly in preserving the integrity of circular shapes and avoiding visible artifacts between image patches. To overcome these challenges, we propose alternative training strategies and future research directions. This study provides a valuable framework for training deep learning models for TEM image denoising.

arXiv:2501.10594v1 Announce Type: cross Abstract: Accurate determination of the equation of state of dense hydrogen is essential for understanding gas giants. Currently, there is still no consensus on methods for calculating its entropy, which play a fundamental role and can result in qualitatively different predictions for Jupiter's interior. Here, we investigate various aspects of entropy calculation for dense hydrogen based on ab initio molecular dynamics simulations. Specifically, we employ the recently developed flow matching method to validate the accuracy of the traditional thermodynamic integration approach. We then clearly identify pitfalls in previous attempts and propose a reliable framework for constructing the hydrogen equation of state, which is accurate and thermodynamically consistent across a wide range of temperature and pressure conditions. This allows us to conclusively address the long-standing discrepancies in Jupiter's adiabat among earlier studies, demonstrating the potential of our approach for providing reliable equations of state of diverse materials.

arXiv:2501.11553v1 Announce Type: new Abstract: Systemic drug administration often causes off-target effects limiting the efficacy of advanced therapies. Targeted drug delivery approaches increase local drug concentrations at the diseased site while minimizing systemic drug exposure. We present a magnetically guided microrobotic drug delivery system capable of precise navigation under physiological conditions. This platform integrates a clinical electromagnetic navigation system, a custom-designed release catheter, and a dissolvable capsule for accurate therapeutic delivery. In vitro tests showed precise navigation in human vasculature models, and in vivo experiments confirmed tracking under fluoroscopy and successful navigation in large animal models. The microrobot balances magnetic material concentration, contrast agent loading, and therapeutic drug capacity, enabling effective hosting of therapeutics despite the integration complexity of its components, offering a promising solution for precise targeted drug delivery.

arXiv:2501.10651v1 Announce Type: new Abstract: We present MOFA, an open-source generative AI (GenAI) plus simulation workflow for high-throughput generation of metal-organic frameworks (MOFs) on large-scale high-performance computing (HPC) systems. MOFA addresses key challenges in integrating GPU-accelerated computing for GPU-intensive GenAI tasks, including distributed training and inference, alongside CPU- and GPU-optimized tasks for screening and filtering AI-generated MOFs using molecular dynamics, density functional theory, and Monte Carlo simulations. These heterogeneous tasks are unified within an online learning framework that optimizes the utilization of available CPU and GPU resources across HPC systems. Performance metrics from a 450-node (14,400 AMD Zen 3 CPUs + 1800 NVIDIA A100 GPUs) supercomputer run demonstrate that MOFA achieves high-throughput generation of novel MOF structures, with CO$_2$ adsorption capacities ranking among the top 10 in the hypothetical MOF (hMOF) dataset. Furthermore, the production of high-quality MOFs exhibits a linear relationship with the number of nodes utilized. The modular architecture of MOFA will facilitate its integration into other scientific applications that dynamically combine GenAI with large-scale simulations.

arXiv:2501.10481v1 Announce Type: new Abstract: Advancements in deep learning have improved the ability to model complex, nonlinear relationships, such as those encountered in complex material inverse problems. However, the effectiveness of these methods often depends on large datasets, which are not always available. In this study, the incorporation of domain-specific knowledge of mechanical behavior is investigated to evaluate the impact on the predictive performance of the models in data-scarce scenarios. To demonstrate this, stress-strain curves were used to predict key microstructural features of porous materials, and the performance of models trained with and without domain knowledge was compared using five deep learning models: Convolutional Neural Networks, Extreme Gradient Boosting, K-Nearest Neighbors, Long Short-Term Memory, and Random Forest. The results of the models with domain-specific characteristics consistently achieved higher $R^2$ values and improved learning efficiency compared to models without prior knowledge. When the models did not include domain knowledge, the model results revealed meaningful patterns were not recognized, while those enhanced with mechanical insights showed superior feature extraction and predictions. These findings underscore the critical role of domain knowledge in guiding deep learning models, highlighting the need to combine domain expertise with data-driven approaches to achieve reliable and accurate outcomes in materials science and related fields.

arXiv:2411.13887v2 Announce Type: replace-cross Abstract: We introduce, for the first time, a cohomology-based Gromov-Hausdorff ultrametric method to analyze 1-dimensional and higher-dimensional (co)homology groups, focusing on loops, voids, and higher-dimensional cavity structures in simplicial complexes, to address typical clustering questions arising in molecular data analysis. The Gromov-Hausdorff distance quantifies the dissimilarity between two metric spaces. In this framework, molecules are represented as simplicial complexes, and their cohomology vector spaces are computed to capture intrinsic topological invariants encoding loop and cavity structures. These vector spaces are equipped with a suitable distance measure, enabling the computation of the Gromov-Hausdorff ultrametric to evaluate structural dissimilarities. We demonstrate the methodology using organic-inorganic halide perovskite (OIHP) structures. The results highlight the effectiveness of this approach in clustering various molecular structures. By incorporating geometric information, our method provides deeper insights compared to traditional persistent homology techniques.

arXiv:2501.06745v1 Announce Type: new Abstract: The paper at hand presents an in-depth investigation into the fatigue behavior of the high-strength aluminum alloy EN AW-7020 T6 using both experimental and numerical approaches. Two types of specimens are investigated: a dog-bone specimen subjected to cyclic loading in a symmetric strain-controlled regime, and a compact tension specimen subjected to repeated loading and unloading, which leads to damage growth from the notch tip. Experimental data from these tests are used to identify the different phases of fatigue. Subsequently, a plastic-damage model is developed, incorporating J2 plasticity with Chaboche-type mixed isotropic-kinematic hardening. A detailed investigation reveals that the Chaboche model must be blended with a suitable isotropic hardening and combined with a proper damage growth model to accurately describe cyclic fatigue including large plastic strains up to failure. Multiple back-stress components with independent properties are superimposed, and exponential isotropic hardening with saturation effects is introduced to improve alignment with experimental results. For damage, different stress splits are tested, with the deviatoric/volumetric split proving successful in reproducing the desired degradation in peak stress and stiffness. A nonlinear activation function is introduced to ensure smooth transitions between tension and compression. Two damage indices, one for the deviatoric part and one for the volumetric part, are defined, each of which is governed by a distinct trilinear damage growth function. The governing differential equation of the problem is regularized by higher-order gradient terms to address the ill-posedness induced by softening. Finally, the plasticity model is calibrated using finite element simulations of the dog-bone test and subsequently applied to the cyclic loading of the compact tension specimen.

arXiv:2501.06775v1 Announce Type: cross Abstract: Data-driven machine learning (ML) has demonstrated tremendous potential in material property predictions. However, the scarcity of materials data with costly property labels in the vast chemical space presents a significant challenge for ML in efficiently predicting properties and uncovering structure-property relationships. Here, we propose a novel hierarchy-boosted funnel learning (HiBoFL) framework, which is successfully applied to identify semiconductors with ultralow lattice thermal conductivity ($\kappa_\mathrm{L}$). By training on only a few hundred materials targeted by unsupervised learning from a pool of hundreds of thousands, we achieve efficient and interpretable supervised predictions of ultralow $\kappa_\mathrm{L}$, thereby circumventing large-scale brute-force calculations without clear objectives. As a result, we provide a list of candidates with ultralow $\kappa_\mathrm{L}$ for potential thermoelectric applications and discover a new factor that significantly influences structural anharmonicity. This study offers a novel practical pathway for accelerating the discovery of functional materials.

arXiv:2402.10874v2 Announce Type: replace-cross Abstract: Despite extensive research on magnetic skyrmions and antiskyrmions, a significant challenge remains in crafting nontrivial high-order skyrmionic textures with varying, or even tailor-made, topologies. We address this challenge, by focusing on a construction pathway of skyrmionic metamaterials within a monolayer thin film and suggest several skyrmionic metamaterials that are surprisingly stable, i.e., long-lived, due to a self-stabilization mechanism. This makes these new textures promising for applications. Central to our approach is the concept of 'simulated controlled assembly', in short, a protocol inspired by 'click chemistry' that allows for positioning topological magnetic structures where one likes, and then allowing for energy minimization to elucidate the stability. Utilizing high-throughput atomistic-spin-dynamic simulations alongside state-of-the-art AI-driven tools, we have isolated skyrmions (topological charge Q=1), antiskyrmions (Q=-1), and skyrmionium (Q=0). These entities serve as foundational 'skyrmionic building blocks' to form the here reported intricate textures. In this work, two key contributions are introduced to the field of skyrmionic systems. First, we present a a novel combination of atomistic spin dynamics simulations and controlled assembly protocols for the stabilization and investigation of new topological magnets. Second, using the aforementioned methods we report on the discovery of skyrmionic metamaterials.

arXiv:2501.06233v1 Announce Type: new Abstract: Metastructured auxetic patches, characterized by negative Poisson's ratios, offer unique mechanical properties that closely resemble the behavior of human tissues and organs. As a result, these patches have gained significant attention for their potential applications in organ repair and tissue regeneration. This study focuses on neural networks-based computational modeling of auxetic patches with a sinusoidal metastructure fabricated from silk fibroin, a bio-inspired material known for its biocompatibility and strength. The primary objective of this research is to introduce a novel, data-driven framework for patch design. To achieve this, we conducted experimental fabrication and mechanical testing to determine material properties and validate the corresponding finite element models. Finite element simulations were then employed to generate the necessary data, while greedy sampling, an active learning technique, was utilized to reduce the computational cost associated with data labeling. Two neural networks were trained to accurately predict Poisson's ratios and stresses for strains up to 15\%, respectively. Both models achieved $R^2$ scores exceeding 0.995, which indicates highly reliable predictions. Building on this, we developed a neural network-based design model capable of tailoring patch designs to achieve specific mechanical properties. This model demonstrated superior performance when compared to traditional optimization methods, such as genetic algorithms, by providing more efficient and precise design solutions. The proposed framework represents a significant advancement in the design of bio-inspired metastructures for medical applications, paving the way for future innovations in tissue engineering and regenerative medicine.

arXiv:2501.03254v1 Announce Type: new Abstract: This paper proposes an innovative method for predicting deformation in architected lattice structures that combines Physics-Informed Neural Networks (PINNs) with finite element analysis. A thorough study was carried out on FCC-based lattice beams utilizing five different materials (Structural Steel, AA6061, AA7075, Ti6Al4V, and Inconel 718) under varied edge loads (1000-10000 N). The PINN model blends data-driven learning with physics-based limitations via a proprietary loss function, resulting in much higher prediction accuracy than linear regression. PINN outperforms linear regression, achieving greater R-square (0.7923 vs 0.5686) and lower error metrics (MSE: 0.00017417 vs 0.00036187). Among the materials examined, AA6061 had the highest displacement sensitivity (0.1014 mm at maximum load), while Inconel718 had better structural stability.

arXiv:2501.03278v1 Announce Type: cross Abstract: Generative models generate vast numbers of hypothetical materials, necessitating fast, accurate models for property prediction. Graph Neural Networks (GNNs) excel in this domain but face challenges like high training costs, domain adaptation issues, and over-smoothing. We introduce DenseGNN, which employs Dense Connectivity Network (DCN), Hierarchical Node-Edge-Graph Residual Networks (HRN), and Local Structure Order Parameters Embedding (LOPE) to address these challenges. DenseGNN achieves state-of-the-art performance on datasets such as JARVIS-DFT, Materials Project, and QM9, improving the performance of models like GIN, Schnet, and Hamnet on materials datasets. By optimizing atomic embeddings and reducing computational costs, DenseGNN enables deeper architectures and surpasses other GNNs in crystal structure distinction, approaching X-ray diffraction method accuracy. This advances materials discovery and design.

arXiv:2501.03456v1 Announce Type: new Abstract: In this study, we explore the use of a transformer-based language model as an encoder to predict the band gaps of semiconductor materials directly from their text descriptions. Quantum chemistry simulations, including Density Functional Theory (DFT), are computationally intensive and time-consuming, which limits their practicality for high-throughput material screening, particularly for complex systems. Shallow machine learning (ML) models, while effective, often require extensive data preprocessing to convert non-numerical material properties into numerical inputs. In contrast, our approach leverages textual data directly, bypassing the need for complex feature engineering. We generate material descriptions in two formats: formatted strings combining features and natural language text generated using the ChatGPT API. We demonstrate that the RoBERTa model, pre-trained on natural language processing tasks, performs effectively as an encoder for prediction tasks. With minimal fine-tuning, it achieves a mean absolute error (MAE) of approximately 0.33 eV, performing better than shallow machine learning models such as Support Vector Regression, Random Forest, and XGBoost. Even when only the linear regression head is trained while keeping the RoBERTa encoder layers frozen, the accuracy remains nearly identical to that of the fully trained model. This demonstrates that the pre-trained RoBERTa encoder is highly adaptable for processing domain-specific text related to material properties, such as the band gap, significantly reducing the need for extensive retraining. This study highlights the potential of transformer-based language models to serve as efficient and versatile encoders for semiconductor materials property prediction tasks.

arXiv:2411.15221v2 Announce Type: replace Abstract: Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hybrid locations, resulting in 34 team submissions. The submissions spanned seven key application areas and demonstrated the diverse utility of LLMs for applications in (1) molecular and material property prediction; (2) molecular and material design; (3) automation and novel interfaces; (4) scientific communication and education; (5) research data management and automation; (6) hypothesis generation and evaluation; and (7) knowledge extraction and reasoning from scientific literature. Each team submission is presented in a summary table with links to the code and as brief papers in the appendix. Beyond team results, we discuss the hackathon event and its hybrid format, which included physical hubs in Toronto, Montreal, San Francisco, Berlin, Lausanne, and Tokyo, alongside a global online hub to enable local and virtual collaboration. Overall, the event highlighted significant improvements in LLM capabilities since the previous year's hackathon, suggesting continued expansion of LLMs for applications in materials science and chemistry research. These outcomes demonstrate the dual utility of LLMs as both multipurpose models for diverse machine learning tasks and platforms for rapid prototyping custom applications in scientific research.

arXiv:2501.01729v1 Announce Type: new Abstract: For over a decade, linear and symmetric weight updates have remained the elusive holy grail in neuromorphic computing. Here, we unveil a kinetically controlled molecular mechanism driving a near-ideal neuromorphic element, capable of precisely modulating conductance linearly across 16,500 analog levels spanning four orders of magnitude. Our findings, supported by experimental data and mathematical modelling, demonstrate how nonlinear processes such as nucleation can be orchestrated within small perturbation regimes to achieve linearity. This establishes a groundwork for routinely realizing these long-sought neuromorphic features across a broad range of material systems.

arXiv:2501.00564v1 Announce Type: cross Abstract: Thermoelectric materials provide a sustainable way to convert waste heat into electricity. However, data-driven discovery and optimization of these materials are challenging because of a lack of a reliable database. Here we developed a comprehensive database of 7,123 thermoelectric compounds, containing key information such as chemical composition, structural detail, seebeck coefficient, electrical and thermal conductivity, power factor, and figure of merit (ZT). We used the GPTArticleExtractor workflow, powered by large language models (LLM), to extract and curate data automatically from the scientific literature published in Elsevier journals. This process enabled the creation of a structured database that addresses the challenges of manual data collection. The open access database could stimulate data-driven research and advance thermoelectric material analysis and discovery.