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We present an agentic, autonomous graph expansion framework that iteratively structures and refines knowledge in situ. Unlike conventional knowledge graph construction methods relying on static extraction or single-pass learning, our approach couples a reasoning-native large language model with a continually updated graph representation. At each step, the system actively generates new concepts and relationships, merges them into a global graph, and formulates subsequent prompts based on its evolving structure. Through this feedback-driven loop, the model organizes information into a scale-free network characterized by hub formation, stable modularity, and bridging nodes that link disparate knowledge clusters. Over hundreds of iterations, new nodes and edges continue to appear without saturating, while centrality measures and shortest path distributions evolve to yield increasingly distributed connectivity. Our analysis reveals emergent patterns, such as the rise of highly connected 'hub' concepts and the shifting influence of 'bridge' nodes, indicating that agentic, self-reinforcing graph construction can yield open-ended, coherent knowledge structures. Applied to materials design problems, we present compositional reasoning experiments by extracting node-specific and synergy-level principles to foster genuinely novel knowledge synthesis, yielding cross-domain ideas that transcend rote summarization and strengthen the framework's potential for open-ended scientific discovery. We discuss other applications in scientific discovery and outline future directions for enhancing scalability and interpretability.

Proteins are dynamic molecular machines whose biological functions, spanning enzymatic catalysis, signal transduction, and structural adaptation, are intrinsically linked to their motions. Designing proteins with targeted dynamic properties, however, remains a challenge due to the complex, degenerate relationships between sequence, structure, and molecular motion. Here, we introduce VibeGen, a generative AI framework that enables end-to-end de novo protein design conditioned on normal mode vibrations. VibeGen employs an agentic dual-model architecture, comprising a protein designer that generates sequence candidates based on specified vibrational modes and a protein predictor that evaluates their dynamic accuracy. This approach synergizes diversity, accuracy, and novelty during the design process. Via full-atom molecular simulations as direct validation, we demonstrate that the designed proteins accurately reproduce the prescribed normal mode amplitudes across the backbone while adopting various stable, functionally relevant structures. Notably, generated sequences are de novo, exhibiting no significant similarity to natural proteins, thereby expanding the accessible protein space beyond evolutionary constraints. Our work integrates protein dynamics into generative protein design, and establishes a direct, bidirectional link between sequence and vibrational behavior, unlocking new pathways for engineering biomolecules with tailored dynamical and functional properties. This framework holds broad implications for the rational design of flexible enzymes, dynamic scaffolds, and biomaterials, paving the way toward dynamics-informed AI-driven protein engineering.

The pursuit of automated scientific discovery has fueled progress from symbolic logic to modern AI, forging new frontiers in reasoning and pattern recognition. Transformers function as potential systems, where every possible relationship remains latent potentiality until tasks impose constraints, akin to measurement. Yet, refining their sampling requires more than probabilistic selection: solutions must conform to specific structures or rules, ensuring consistency and the invocation of general principles. We present Graph-PReFLexOR (Graph-based Preference-based Recursive Language Modeling for Exploratory Optimization of Reasoning), a framework that combines graph reasoning with symbolic abstraction to dynamically expand domain knowledge. Inspired by reinforcement learning, Graph-PReFLexOR defines reasoning as a structured mapping, where tasks yield knowledge graphs, abstract patterns, and ultimately, final answers. Inspired by category theory, it encodes concepts as nodes and their relationships as edges, supporting hierarchical inference and adaptive learning through isomorphic representations. Demonstrations include hypothesis generation, materials design, and creative reasoning, such as discovering relationships between mythological concepts like 'thin places' with materials science. We propose a 'knowledge garden growth' strategy that integrates insights across domains, promoting interdisciplinary connections. Results with a 3-billion-parameter Graph-PReFLexOR model show superior reasoning depth and adaptability, underscoring the potential for transparent, multidisciplinary AI-driven discovery. It lays the groundwork for general autonomous reasoning solutions.

We present an approach to modifying Transformer architectures by integrating graph-aware relational reasoning into the attention mechanism, merging concepts from graph neural networks and language modeling. Building on the inherent connection between attention and graph theory, we reformulate the Transformer's attention mechanism as a graph operation and propose Graph-Aware Isomorphic Attention. This method leverages advanced graph modeling strategies, including Graph Isomorphism Networks (GIN) and Principal Neighborhood Aggregation (PNA), to enrich the representation of relational structures. Our approach captures complex dependencies and generalizes across tasks, as evidenced by a reduced generalization gap and improved learning performance. Additionally, we expand the concept of graph-aware attention to introduce Sparse GIN-Attention, a fine-tuning approach that employs sparse GINs. By interpreting attention matrices as sparse adjacency graphs, this technique enhances the adaptability of pre-trained foundational models with minimal computational overhead, endowing them with graph-aware capabilities. Sparse GIN-Attention fine-tuning achieves improved training dynamics and better generalization compared to alternative methods like low-rank adaption (LoRA). We discuss latent graph-like structures within traditional attention mechanisms, offering a new lens through which Transformers can be understood. By evolving Transformers as hierarchical GIN models for relational reasoning. This perspective suggests profound implications for foundational model development, enabling the design of architectures that dynamically adapt to both local and global dependencies. Applications in bioinformatics, materials science, language modeling, and beyond could benefit from this synthesis of relational and sequential data modeling, setting the stage for interpretable and generalizable modeling strategies.

Diatoms have been described as nanometer-born lithographers because of their ability to create sophisticated three-dimensional amorphous silica exoskeletons. The hierarchical architecture of these structures provides diatoms with mechanical protection and the ability to filter, float, and manipulate light. Therefore, they emerge as an extraordinary model of multifunctional materials from which to draw inspiration. In this paper, we use numerical simulations, analytical models, and experimental tests to unveil the structural and fluid dynamic efficiency of the Coscinodiscus species diatom. Then we propose a novel 3D printable multifunctional biomimetic material for applications such as porous filters, heat exchangers, drug delivery systems, lightweight structures, and robotics. Our results demonstrate the role of Nature as a material designer for efficient and tunable systems and highlight the potential of diatoms for engineering materials innovation. Additionally, the results reported in this paper lay the foundation to extend the structure-property characterization of diatoms.

Peptides are ubiquitous and important biologically derived molecules, that have been found to self-assemble to form a wide array of structures. Extensive research has explored the impacts of both internal chemical composition and external environmental stimuli on the self-assembly behaviour of these systems. However, there is yet to be a systematic study that gathers this rich literature data and collectively examines these experimental factors to provide a global picture of the fundamental rules that govern protein self-assembly behavior. In this work, we curate a peptide assembly database through a combination of manual processing by human experts and literature mining facilitated by a large language model. As a result, we collect more than 1,000 experimental data entries with information about peptide sequence, experimental conditions and corresponding self-assembly phases. Utilizing the collected data, ML models are trained and evaluated, demonstrating excellent accuracy (>80\%) and efficiency in peptide assembly phase classification. Moreover, we fine-tune our GPT model for peptide literature mining with the developed dataset, which exhibits markedly superior performance in extracting information from academic publications relative to the pre-trained model. We find that this workflow can substantially improve efficiency when exploring potential self-assembling peptide candidates, through guiding experimental work, while also deepening our understanding of the mechanisms governing peptide self-assembly. In doing so, novel structures can be accessed for a range of applications including sensing, catalysis and biomaterials.

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.

PRefLexOR (Preference-based Recursive Language Modeling for Exploratory Optimization of Reasoning) combines preference optimization with concepts from Reinforcement Learning to enable models to self-teach through iterative reasoning improvements. We propose a recursive learning approach that engages the model in multi-step reasoning, revisiting, and refining intermediate steps before producing a final output in training and inference phases. Through multiple training stages, the model first learns to align its reasoning with accurate decision paths by optimizing the log odds between preferred and non-preferred responses. During this process, PRefLexOR builds a dynamic knowledge graph by generating questions from random text chunks and retrieval-augmentation to contextualize relevant details from the entire training corpus. In the second stage, preference optimization enhances model performance by using rejection sampling to fine-tune reasoning quality by continually producing in-situ training data while masking the reasoning steps. Recursive optimization within a thinking token framework introduces iterative feedback loops, where the model refines reasoning, achieving deeper coherence, consistency, and adaptability. Implemented in small language models with only 3 billion parameters, we should that even tiny models can iteratively teach themselves to reason with greater depth and reflectivity. Our implementation is straightforward and can be incorporated into any existing pretrained LLM. We focus our examples on applications in biological materials science and demonstrate the method in a variety of case studies that range from in-domain to cross-domain applications. Using reasoning strategies that include thinking and reflection modalities we build a multi-agent recursive self-improving inference approach to successively improve responses via repeated sampling in inference time.

A key challenge in artificial intelligence is the creation of systems capable of autonomously advancing scientific understanding by exploring novel domains, identifying complex patterns, and uncovering previously unseen connections in vast scientific data. In this work, we present SciAgents, an approach that leverages three core concepts: (1) the use of large-scale ontological knowledge graphs to organize and interconnect diverse scientific concepts, (2) a suite of large language models (LLMs) and data retrieval tools, and (3) multi-agent systems with in-situ learning capabilities. Applied to biologically inspired materials, SciAgents reveals hidden interdisciplinary relationships that were previously considered unrelated, achieving a scale, precision, and exploratory power that surpasses traditional human-driven research methods. The framework autonomously generates and refines research hypotheses, elucidating underlying mechanisms, design principles, and unexpected material properties. By integrating these capabilities in a modular fashion, the intelligent system yields material discoveries, critique and improve existing hypotheses, retrieve up-to-date data about existing research, and highlights their strengths and limitations. Our case studies demonstrate scalable capabilities to combine generative AI, ontological representations, and multi-agent modeling, harnessing a `swarm of intelligence' similar to biological systems. This provides new avenues for materials discovery and accelerates the development of advanced materials by unlocking Nature's design principles.

The advancement of Large Language Models (LLMs) for domain applications in fields such as materials science and engineering depends on the development of fine-tuning strategies that adapt models for specialized, technical capabilities. In this work, we explore the effects of Continued Pretraining (CPT), Supervised Fine-Tuning (SFT), and various preference-based optimization approaches, including Direct Preference Optimization (DPO) and Odds Ratio Preference Optimization (ORPO), on fine-tuned LLM performance. Our analysis shows how these strategies influence model outcomes and reveals that the merging of multiple fine-tuned models can lead to the emergence of capabilities that surpass the individual contributions of the parent models. We find that model merging leads to new functionalities that neither parent model could achieve alone, leading to improved performance in domain-specific assessments. Experiments with different model architectures are presented, including Llama 3.1 8B and Mistral 7B models, where similar behaviors are observed. Exploring whether the results hold also for much smaller models, we use a tiny LLM with 1.7 billion parameters and show that very small LLMs do not necessarily feature emergent capabilities under model merging, suggesting that model scaling may be a key component. In open-ended yet consistent chat conversations between a human and AI models, our assessment reveals detailed insights into how different model variants perform and show that the smallest model achieves a high intelligence score across key criteria including reasoning depth, creativity, clarity, and quantitative precision. Other experiments include the development of image generation prompts based on disparate biological material design concepts, to create new microstructures, architectural concepts, and urban design based on biological materials-inspired construction principles.

Conway's Game of Life (Life), a well known algorithm within the broader class of cellular automata (CA), exhibits complex emergent dynamics, with extreme sensitivity to initial conditions. Modeling and predicting such intricate behavior without explicit knowledge of the system's underlying topology presents a significant challenge, motivating the development of algorithms that can generalize across various grid configurations and boundary conditions. We develop a decoder-only generative pretrained transformer (GPT) model to solve this problem, showing that our model can simulate Life on a toroidal grid with no prior knowledge on the size of the grid, or its periodic boundary conditions (LifeGPT). LifeGPT is topology-agnostic with respect to its training data and our results show that a GPT model is capable of capturing the deterministic rules of a Turing-complete system with near-perfect accuracy, given sufficiently diverse training data. We also introduce the idea of an `autoregressive autoregressor' to recursively implement Life using LifeGPT. Our results pave the path towards true universal computation within a large language model framework, synthesizing of mathematical analysis with natural language processing, and probing AI systems for situational awareness about the evolution of such algorithms without ever having to compute them. Similar GPTs could potentially solve inverse problems in multicellular self-assembly by extracting CA-compatible rulesets from real-world biological systems to create new predictive models, which would have significant consequences for the fields of bioinspired materials, tissue engineering, and architected materials design.

The design of alloys is a multi-scale problem that requires a holistic approach that involves retrieving relevant knowledge, applying advanced computational methods, conducting experimental validations, and analyzing the results, a process that is typically reserved for human experts. Machine learning (ML) can help accelerate this process, for instance, through the use of deep surrogate models that connect structural features to material properties, or vice versa. However, existing data-driven models often target specific material objectives, offering limited flexibility to integrate out-of-domain knowledge and cannot adapt to new, unforeseen challenges. Here, we overcome these limitations by leveraging the distinct capabilities of multiple AI agents that collaborate autonomously within a dynamic environment to solve complex materials design tasks. The proposed physics-aware generative AI platform, AtomAgents, synergizes the intelligence of large language models (LLM) the dynamic collaboration among AI agents with expertise in various domains, including knowledge retrieval, multi-modal data integration, physics-based simulations, and comprehensive results analysis across modalities that includes numerical data and images of physical simulation results. The concerted effort of the multi-agent system allows for addressing complex materials design problems, as demonstrated by examples that include autonomously designing metallic alloys with enhanced properties compared to their pure counterparts. Our results enable accurate prediction of key characteristics across alloys and highlight the crucial role of solid solution alloying to steer the development of advanced metallic alloys. Our framework enhances the efficiency of complex multi-objective design tasks and opens new avenues in fields such as biomedical materials engineering, renewable energy, and environmental sustainability.

During developmental processes such as embryogenesis, how a group of cells fold into specific structures, is a central question in biology that defines how living organisms form. Establishing tissue-level morphology critically relies on how every single cell decides to position itself relative to its neighboring cells. Despite its importance, it remains a major challenge to understand and predict the behavior of every cell within the living tissue over time during such intricate processes. To tackle this question, we propose a geometric deep learning model that can predict multicellular folding and embryogenesis, accurately capturing the highly convoluted spatial interactions among cells. We demonstrate that multicellular data can be represented with both granular and foam-like physical pictures through a unified graph data structure, considering both cellular interactions and cell junction networks. We successfully use our model to achieve two important tasks, interpretable 4-D morphological sequence alignment, and predicting local cell rearrangements before they occur at single-cell resolution. Furthermore, using an activation map and ablation studies, we demonstrate that cell geometries and cell junction networks together regulate local cell rearrangement which is critical for embryo morphogenesis. This approach provides a novel paradigm to study morphogenesis, highlighting a unified data structure and harnessing the power of geometric deep learning to accurately model the mechanisms and behaviors of cells during development. It offers a pathway toward creating a unified dynamic morphological atlas for a variety of developmental processes such as embryogenesis.

We present Cephalo, a series of multimodal vision large language models (V-LLMs) designed for materials science applications, integrating visual and linguistic data for enhanced understanding. A key innovation of Cephalo is its advanced dataset generation method. Cephalo is trained on integrated image and text data from thousands of scientific papers and science-focused Wikipedia data demonstrates can interpret complex visual scenes, generate precise language descriptions, and answer queries about images effectively. The combination of a vision encoder with an autoregressive transformer supports multimodal natural language understanding, which can be coupled with other generative methods to create an image-to-text-to-3D pipeline. To develop more capable models from smaller ones, we report both mixture-of-expert methods and model merging. We examine the models in diverse use cases that incorporate biological materials, fracture and engineering analysis, protein biophysics, and bio-inspired design based on insect behavior. Generative applications include bio-inspired designs, including pollen-inspired architected materials, as well as the synthesis of bio-inspired material microstructures from a photograph of a solar eclipse. Additional model fine-tuning with a series of molecular dynamics results demonstrate Cephalo's enhanced capabilities to accurately predict statistical features of stress and atomic energy distributions, as well as crack dynamics and damage in materials.

Leveraging generative Artificial Intelligence (AI), we have transformed a dataset comprising 1,000 scientific papers into an ontological knowledge graph. Through an in-depth structural analysis, we have calculated node degrees, identified communities and connectivities, and evaluated clustering coefficients and betweenness centrality of pivotal nodes, uncovering fascinating knowledge architectures. The graph has an inherently scale-free nature, is highly connected, and can be used for graph reasoning by taking advantage of transitive and isomorphic properties that reveal unprecedented interdisciplinary relationships that can be used to answer queries, identify gaps in knowledge, propose never-before-seen material designs, and predict material behaviors. We compute deep node embeddings for combinatorial node similarity ranking for use in a path sampling strategy links dissimilar concepts that have previously not been related. One comparison revealed structural parallels between biological materials and Beethoven's 9th Symphony, highlighting shared patterns of complexity through isomorphic mapping. In another example, the algorithm proposed a hierarchical mycelium-based composite based on integrating path sampling with principles extracted from Kandinsky's 'Composition VII' painting. The resulting material integrates an innovative set of concepts that include a balance of chaos/order, adjustable porosity, mechanical strength, and complex patterned chemical functionalization. We uncover other isomorphisms across science, technology and art, revealing a nuanced ontology of immanence that reveal a context-dependent heterarchical interplay of constituents. Graph-based generative AI achieves a far higher degree of novelty, explorative capacity, and technical detail, than conventional approaches and establishes a widely useful framework for innovation by revealing hidden connections.

We report a mixture of expert strategy to create fine-tuned large language models using a deep layer-wise token-level approach based on low-rank adaptation (LoRA). Starting with a set of pre-trained LoRA adapters, our gating strategy uses the hidden states to dynamically mix adapted layers, allowing the resulting X-LoRA model to draw upon different capabilities and create never-before-used deep layer-wise combinations to solve tasks. The design is inspired by the biological principles of universality and diversity, where neural network building blocks are reused in different hierarchical manifestations. Hence, the X-LoRA model can be easily implemented for any existing large language model (LLM) without a need for modifications of the underlying structure. We develop a tailored X-LoRA model that offers scientific capabilities including forward/inverse analysis tasks and enhanced reasoning capability, focused on biomaterial analysis, protein mechanics and design. The impact of this work include access to readily expandable and adaptable models with strong domain knowledge and the capability to integrate across areas of knowledge. Featuring experts in biology, mathematics, reasoning, bio-inspired materials, mechanics and materials, chemistry, protein biophysics, mechanics and quantum-mechanics based molecular properties, we conduct a series of physics-focused case studies. We examine knowledge recall, protein mechanics forward/inverse tasks, protein design, adversarial agentic modeling including ontological knowledge graph construction, as well as molecular design. The model is capable not only of making quantitative predictions of nanomechanical properties of proteins or quantum mechanical molecular properties, but also reasons over the results and correctly predicts likely mechanisms that explain distinct molecular behaviors.

Sewage sludge, a biosolid product of wastewater processing, is an often-overlooked source of rich organic waste. Hydrothermal processing (HTP), which uses heat and pressure to convert biomass into various solid, liquid, and gaseous products, has shown promise in converting sewage sludge into new materials with potential application in biofuels, asphalt binders, and bioplastics. In this study we focus on hydrochar, the carbonaceous HTP solid phase, and investigate its use as a bio-based filler in additive manufacturing technologies. We explore the impact of HTP and subsequent thermal activation on chemical and structural properties of sewage sludge and discuss the role of atypical metallic and metalloid dopants in organic material processing. In additive manufacturing composites, although the addition of hydrochar generally decreases mechanical performance, we show that toughness and strain can be recovered with hierarchical microstructures, much like biological materials that achieve outstanding properties by architecting relatively weak building blocks.

Multicellular self-assembly into functional structures is a dynamic process that is critical in the development and diseases, including embryo development, organ formation, tumor invasion, and others. Being able to infer collective cell migratory dynamics from their static configuration is valuable for both understanding and predicting these complex processes. However, the identification of structural features that can indicate multicellular motion has been difficult, and existing metrics largely rely on physical instincts. Here we show that using a graph neural network (GNN), the motion of multicellular collectives can be inferred from a static snapshot of cell positions, in both experimental and synthetic datasets., Comment: Accepted for publication at PRX Life

Solving mechanics problems using numerical methods requires comprehensive intelligent capability of retrieving relevant knowledge and theory, constructing and executing codes, analyzing the results, a task that has thus far mainly been reserved for humans. While emerging AI methods can provide effective approaches to solve end-to-end problems, for instance via the use of deep surrogate models or various data analytics strategies, they often lack physical intuition since knowledge is baked into the parametric complement through training, offering less flexibility when it comes to incorporating mathematical or physical insights. By leveraging diverse capabilities of multiple dynamically interacting large language models (LLMs), we can overcome the limitations of conventional approaches and develop a new class of physics-inspired generative machine learning platform, here referred to as MechAgents. A set of AI agents can solve mechanics tasks, here demonstrated for elasticity problems, via autonomous collaborations. A two-agent team can effectively write, execute and self-correct code, in order to apply finite element methods to solve classical elasticity problems in various flavors (different boundary conditions, domain geometries, meshes, small/finite deformation and linear/hyper-elastic constitutive laws, and others). For more complex tasks, we construct a larger group of agents with enhanced division of labor among planning, formulating, coding, executing and criticizing the process and results. The agents mutually correct each other to improve the overall team-work performance in understanding, formulating and validating the solution. Our framework shows the potential of synergizing the intelligence of language models, the reliability of physics-based modeling, and the dynamic collaborations among diverse agents, opening novel avenues for automation of solving engineering problems.

Transformer neural networks show promising capabilities, in particular for uses in materials analysis, design and manufacturing, including their capacity to work effectively with both human language, symbols, code, and numerical data. Here we explore the use of large language models (LLMs) as a tool that can support engineering analysis of materials, applied to retrieving key information about subject areas, developing research hypotheses, discovery of mechanistic relationships across disparate areas of knowledge, and writing and executing simulation codes for active knowledge generation based on physical ground truths. When used as sets of AI agents with specific features, capabilities, and instructions, LLMs can provide powerful problem solution strategies for applications in analysis and design problems. Our experiments focus on using a fine-tuned model, MechGPT, developed based on training data in the mechanics of materials domain. We first affirm how finetuning endows LLMs with reasonable understanding of domain knowledge. However, when queried outside the context of learned matter, LLMs can have difficulty to recall correct information. We show how this can be addressed using retrieval-augmented Ontological Knowledge Graph strategies that discern how the model understands what concepts are important and how they are related. Illustrated for a use case of relating distinct areas of knowledge - here, music and proteins - such strategies can also provide an interpretable graph structure with rich information at the node, edge and subgraph level. We discuss nonlinear sampling strategies and agent-based modeling applied to complex question answering, code generation and execution in the context of automated force field development from actively learned Density Functional Theory (DFT) modeling, and data analysis.

Through evolution, nature has presented a set of remarkable protein materials, including elastins, silks, keratins and collagens with superior mechanical performances that play crucial roles in mechanobiology. However, going beyond natural designs to discover proteins that meet specified mechanical properties remains challenging. Here we report a generative model that predicts protein designs to meet complex nonlinear mechanical property-design objectives. Our model leverages deep knowledge on protein sequences from a pre-trained protein language model and maps mechanical unfolding responses to create novel proteins. Via full-atom molecular simulations for direct validation, we demonstrate that the designed proteins are novel, and fulfill the targeted mechanical properties, including unfolding energy and mechanical strength, as well as the detailed unfolding force-separation curves. Our model offers rapid pathways to explore the enormous mechanobiological protein sequence space unconstrained by biological synthesis, using mechanical features as target to enable the discovery of protein materials with superior mechanical properties.

For centuries, researchers have sought out ways to connect disparate areas of knowledge. While early scholars (Galileo, da Vinci, etc.) were experts across fields, specialization has taken hold later. With the advent of Artificial Intelligence, we can now explore relationships across areas (e.g., mechanics-biology) or disparate domains (e.g., failure mechanics-art). To achieve this, we use a fine-tuned Large Language Model (LLM), here for a subset of knowledge in multiscale materials failure. The approach includes the use of a general-purpose LLM to distill question-answer pairs from raw sources followed by LLM fine-tuning. The resulting MechGPT LLM foundation model is used in a series of computational experiments to explore its capacity for knowledge retrieval, various language tasks, hypothesis generation, and connecting knowledge across disparate areas. While the model has some ability to recall knowledge from training, we find that LLMs are particularly useful to extract structural insights through Ontological Knowledge Graphs. These interpretable graph structures provide explanatory insights, frameworks for new research questions, and visual representations of knowledge that also can be used in retrieval-augmented generation. Three versions of MechGPT are discussed, featuring different sizes from 13 billion to 70 billion parameters, and reaching context lengths of more than 10,000 tokens. This provides ample capacity for sophisticated retrieval augmented strategies, as well as agent-based modeling where multiple LLMs interact collaboratively and/or adversarially, the incorporation of new data from the literature or web searches, as well as multimodality.

Reversible crosslinkers can enable several desirable mechanical properties, such as improved toughness and self-healing, when incorporated in polymer networks for bioengineering and structural applications. In this work, we performed coarse-grained molecular dynamics to investigate the effect of the energy landscape of reversible crosslinkers on the dynamic mechanical properties of crosslinked polymer network hydrogels. We report that, for an ideal network, the energy potential of the crosslinker interaction drives the viscosity of the network, where a stronger potential results in a higher viscosity. Additional topographical analyses reveal a mechanistic understanding of the structural rearrangement of the network as it deforms and indicate that as the number of defects increases in the network, the viscosity of the network increases. As an important validation for the relationship between the energy landscape of a crosslinker chemistry and the resulting dynamic mechanical properties of a crosslinked ideal network hydrogel, this work enhances our understanding of deformation mechanisms in polymer networks that cannot easily be revealed by experiment and reveals design ideas that can lead to better performance of the polymer network at the macroscale.

Spider silks are remarkable materials characterized by superb mechanical properties such as strength, extensibility and lightweightedness. Yet, to date, limited models are available to fully explore sequence-property relationships for analysis and design. Here we propose a custom generative large-language model to enable design of novel spider silk protein sequences to meet complex combinations of target mechanical properties. The model, pretrained on a large set of protein sequences, is fine-tuned on ~1,000 major ampullate spidroin (MaSp) sequences for which associated fiber-level mechanical properties exist, to yield an end-to-end forward and inverse generative strategy. Performance is assessed through: (1), a novelty analysis and protein type classification for generated spidroin sequences through BLAST searches, (2) property evaluation and comparison with similar sequences, (3) comparison of molecular structures, as well as, and (4) a detailed sequence motif analyses. We generate silk sequences with property combinations that do not exist in nature, and develop a deep understanding the mechanistic roles of sequence patterns in achieving overarching key mechanical properties (elastic modulus, strength, toughness, failure strain). The model provides an efficient approach to expand the silkome dataset, facilitating further sequence-structure analyses of silks, and establishes a foundation for synthetic silk design and optimization.

The study of biological materials and bio-inspired materials science is well established; however, surprisingly little knowledge has been systematically translated to engineering solutions. To accelerate discovery and guide insights, an open-source autoregressive transformer large language model (LLM), BioinspiredLLM, is reported. The model was finetuned with a corpus of over a thousand peer-reviewed articles in the field of structural biological and bio-inspired materials and can be prompted to recall information, assist with research tasks, and function as an engine for creativity. The model has proven that it is able to accurately recall information about biological materials and is further enhanced with enhanced reasoning ability, as well as with retrieval-augmented generation to incorporate new data during generation that can also help to traceback sources, update the knowledge base, and connect knowledge domains. BioinspiredLLM also has been shown to develop sound hypotheses regarding biological materials design and remarkably so for materials that have never been explicitly studied before. Lastly, the model showed impressive promise in collaborating with other generative artificial intelligence models in a workflow that can reshape the traditional materials design process. This collaborative generative artificial intelligence method can stimulate and enhance bio-inspired materials design workflows. Biological materials are at a critical intersection of multiple scientific fields and models like BioinspiredLLM help to connect knowledge domains.

We report a flexible multi-modal mechanics language model, MeLM, applied to solve various nonlinear forward and inverse problems, that can deal with a set of instructions, numbers and microstructure data. The framework is applied to various examples including bio-inspired hierarchical honeycomb design, carbon nanotube mechanics, and protein unfolding. In spite of the flexible nature of the model-which allows us to easily incorporate diverse materials, scales, and mechanical features-it performs well across disparate forward and inverse tasks. Based on an autoregressive attention-model, MeLM effectively represents a large multi-particle system consisting of hundreds of millions of neurons, where the interaction potentials are discovered through graph-forming self-attention mechanisms that are then used to identify relationships from emergent structures, while taking advantage of synergies discovered in the training data. We show that the model can solve complex degenerate mechanics design problems and determine novel material architectures across a range of hierarchical levels, providing an avenue for materials discovery and analysis. Looking beyond the demonstrations reported in this paper, we discuss other opportunities in applied mechanics and general considerations about the use of large language models in modeling, design, and analysis that can span a broad spectrum of material properties from mechanical, thermal, optical, to electronic.

Fungal mycelium, a living network of filamentous threads, thrives on lignocellulosic waste and exhibits rapid growth, hydrophobicity, and intrinsic regeneration, offering a potential means to create next-generation sustainable and functional composites. However, existing hybrid-living mycelium composites (myco-composites) are tremendously constrained by conventional mold-based manufacturing processes, which are only compatible with simple geometries and coarse biomass substrates that enable gas exchange. Here we introduce a class of structural myco-composites manufactured with a novel platform that harnesses high-resolution biocomposite additive manufacturing and robust mycelium colonization with indirect inoculation. We leverage principles of hierarchical composite design and selective nutritional provision to create a robust myco-composite that is scalable, tunable, and compatible with complex geometries. To illustrate the versatility of this platform, we characterize the impact of mycelium colonization on mechanical and surface properties of the composite, finding that it yields the strongest mycelium composite reported to date, and demonstrate fabrication of unique foldable bio-welded containers and flexible mycelium textiles. This study bridges the gap between biocomposite and hybrid-living materials research, opening the door to advanced structural mycelium applications and demonstrating a novel platform for development of diverse hybrid-living materials.

We report a flexible language-model based deep learning strategy, applied here to solve complex forward and inverse problems in protein modeling, based on an attention neural network that integrates transformer and graph convolutional architectures in a causal multi-headed graph mechanism, to realize a generative pretrained model. The model is applied to predict secondary structure content (per-residue level and overall content), protein solubility, and sequencing tasks. Further trained on inverse tasks, the model is rendered capable of designing proteins with these properties as target features. The model is formulated as a general framework, completely prompt-based, and can be adapted for a variety of downstream tasks. We find that adding additional tasks yields emergent synergies that the model exploits in improving overall performance, beyond what would be possible by training a model on each dataset alone. Case studies are presented to validate the method, yielding protein designs specifically focused on structural proteins, but also exploring the applicability in the design of soluble, antimicrobial biomaterials. While our model is trained to ultimately perform 8 distinct tasks, with available datasets it can be extended to solve additional problems. In a broader sense, this work illustrates a form of multiscale modeling that relates a set of ultimate building blocks (here, byte-level utf8 characters that define the nature of the physical system at hand) to complex output. This materiomic scheme captures complex emergent relationships between universal building block and resulting properties via a synergizing learning capacity to express a set of potentialities embedded in the knowledge used in training, via the interplay of universality and diversity.

We report a series of deep learning models to solve complex forward and inverse design problems in molecular modeling and design. Using both diffusion models inspired by nonequilibrium thermodynamics and attention-based transformer architectures, we demonstrate a flexible framework to capture complex chemical structures. First trained on the QM9 dataset and a series of quantum mechanical properties (e.g. homo, lumo, free energy, heat capacity, etc.), we then generalize the model to study and design key properties of deep eutectic solvents. In addition to separate forward and inverse models, we also report an integrated fully prompt-based multi-task generative pretrained transformer model that solves multiple forward, inverse design, and prediction tasks, flexibly and within one model. We show that the multi-task generative model has the overall best performance and allows for flexible integration of multiple objectives, within one model, and for distinct chemistries, suggesting that synergies emerge during training of this large language model. Trained jointly in tasks related to the QM9 dataset and deep eutectic solvents (DESs), the model can predict various quantum mechanical properties and critical properties to achieve deep eutectic solvent behavior. Several novel combinations of DESs are proposed based on this framework.

Spider webs are incredible biological structures, comprising thin but strong silk filament and arranged into complex hierarchical architectures with striking mechanical properties (e.g., lightweight but high strength, achieving diverse mechanical responses). While simple 2D orb webs can easily be mimicked, the modeling and synthesis of 3D-based web structures remain challenging, partly due to the rich set of design features. Here we provide a detailed analysis of the heterogenous graph structures of spider webs, and use deep learning as a way to model and then synthesize artificial, bio-inspired 3D web structures. The generative AI models are conditioned based on key geometric parameters (including average edge length, number of nodes, average node degree, and others). To identify graph construction principles, we use inductive representation sampling of large experimentally determined spider web graphs, to yield a dataset that is used to train three conditional generative models: 1) An analog diffusion model inspired by nonequilibrium thermodynamics, with sparse neighbor representation, 2) a discrete diffusion model with full neighbor representation, and 3) an autoregressive transformer architecture with full neighbor representation. All three models are scalable, produce complex, de novo bio-inspired spider web mimics, and successfully construct graphs that meet the design objectives. We further propose algorithm that assembles web samples produced by the generative models into larger-scale structures based on a series of geometric design targets, including helical and parametric shapes, mimicking, and extending natural design principles towards integration with diverging engineering objectives. Several webs are manufactured using 3D printing and tested to assess mechanical properties.

Learning from nature has been a quest of humanity for millennia. While this has taken the form of humans assessing natural designs such as bones, butterfly wings, or spider webs, we can now achieve generating designs using advanced computational algorithms. In this paper we report novel biologically inspired designs of diatom structures, enabled using transformer neural networks, using natural language models to learn, process and transfer insights across manifestations. We illustrate a series of novel diatom-based designs and also report a manufactured specimen, created using additive manufacturing. The method applied here could be expanded to focus on other biological design cues, implement a systematic optimization to meet certain design targets, and include a hybrid set of material design sets.

Architected materials can achieve enhanced properties compared to their plain counterparts. Specific architecting serves as a powerful design lever to achieve targeted behavior without changing the base material. Thus, the connection between architected structure and resultant properties remains an open field of great interest to many fields, from aerospace to civil to automotive applications. Here, we focus on properties related to mechanical compression, and design hierarchical honeycomb structures to meet specific values of stiffness and compressive stress. To do so, we employ a combination of techniques in a singular workflow, starting with molecular dynamics simulation of the forward design problem, augmenting with data-driven artificial intelligence models to address the inverse design problem, and verifying the behavior of de novo structures with experimentation of additively manufactured samples. We thereby demonstrate an approach for architected design that is generalizable to multiple material properties and agnostic to the identity of the base material.

The dynamics of materials failure is one of the most critical phenomena in a range of scientific and engineering fields, from healthcare to structural materials to transportation. In this paper we propose a specially designed deep neural network, DyFraNet, which can predict dynamic fracture behaviors by identifying a complete history of fracture propagation - from cracking onset, as a crack grows through the material, modeled as a series of frames evolving over time and dependent on each other. Furthermore, this model can not only forecast future fracture processes but also backcast to elucidate the past fracture history. In this scenario, once provided with the outcome of a fracture event, the model will elucidate past events that led to this state and will predict the future evolution of the failure process. By comparing the predicted results with atomistic-level simulations and theory, we show that DyFraNet can capture dynamic fracture mechanics by accurately predicting how cracks develop over time, including measures such as the crack speed, as well as when cracks become unstable. We use GradCAM to interpret how DyFraNet perceives the relationship between geometric conditions and fracture dynamics and we find DyFraNet pays special attention to the areas around crack tips, which have a critical influence in the early stage of fracture propagation. In later stages, the model pays increased attention to the existing or newly formed damage distribution in the material. The proposed approach offers significant potential to accelerate the exploration of the dynamics in material design against fracture failures and can be beneficially adapted for all kinds of dynamical engineering problems., Comment: Deep learning, dynamic fracture mechanics, crack speed, molecular dynamics, crystalline solids, next-frame prediction, forecasting, backcasting

The hardest materials in living organisms are biologically grown crystalline minerals, or biominerals, which are also incredibly fracture-tough. Biomineral mesostructure includes size, shape, spatial arrangement, and crystal orientation of crystallites, observable at the mesoscale (10 nanometer - 10 micron). Here we show that diverse biominerals, including nacre and prisms from mollusk shells, coral skeletons, and tunicate spicules have different mesostructures, but they converged to similar, small (<30 degrees) misorientations of adjacent crystals at the mesoscale. We show that such small misorientations are an effective toughening mechanism. Combining Polarization-dependent Imaging Contrast (PIC) mapping of mesostructures and Molecular Dynamics (MD) simulations of misoriented bicrystals, we reveal here that small misorientations toughen bicrystals, thus explaining why they evolved independently but convergently: preventing fracture is a clear evolutionary advantage for diverse organisms., Comment: 18 pages, 6 figures

Bone is mineralized tissue constituting the skeletal system, supporting and protecting body organs and tissues. At the molecular level, mineralized collagen fibril is the basic building block of bone tissue, and hence, understanding bone properties down to fundamental tissue structures enables to better identify the mechanisms of structural failures and damages. While efforts have focused on the study of the micro- and macro-scale viscoelasticity related to bone damage and healing based on creep, mineralized collagen has not been explored on a molecular level. We report a study that aims at systematically exploring the viscoelasticity of collagenous fibrils with different mineralization levels. We investigate the dynamic mechanical response upon cyclic and impulsive loads to observe the viscoelastic phenomena from either shear or extensional strains via molecular dynamics. We perform a sensitivity analysis with several key benchmarks: intrafibrillar mineralization percentage, hydration state, and external load amplitude. Our results show a growth of the dynamic moduli with an increase of mineral percentage, pronounced at low strains. When intrafibrillar water is present, the material softens the elastic component but considerably increases its viscosity, especially at high frequencies. This behaviour is confirmed from the material response upon impulsive loads, in which water drastically reduces the relaxation times throughout the input velocity range by one order of magnitude, with respect to the dehydrated counterparts. We find that upon transient loads, water has a major impact on the mechanics of mineralized fibrillar collagen, being able to improve the capability of the tissue to passively and effectively dissipate energy, especially after fast and high-amplitude external loads.

A key challenge in monitoring and managing the structural health of bridges is the high-cost associated with specialized sensor networks. In the past decade, researchers predicted that cheap, ubiquitous mobile sensors would revolutionize infrastructure maintenance; yet many of the challenges in extracting useful information in the field with sufficient precision remain unsolved. Herein it is shown that critical physical properties, e.g., modal frequencies, of real bridges can be determined accurately from everyday vehicle trip data. The primary study collects smartphone data from controlled field experiments and "uncontrolled" UBER rides on a long-span suspension bridge in the USA and develops an analytical method to accurately recover modal properties. The method is successfully applied to "partially-controlled" crowdsourced data collected on a short-span highway bridge in Italy. This study verifies that pre-existing mobile sensor data sets, originally captured for other purposes, e.g., commercial use, public works, etc., can contain important structural information and therefore can be repurposed for large-scale infrastructure monitoring. A supplementary analysis projects that the inclusion of crowdsourced data in a maintenance plan for a new bridge can add over fourteen years of service (30% increase) without additional costs. These results suggest that massive and inexpensive datasets collected by smartphones could play an important role in monitoring the health of existing transportation infrastructure., Comment: Main text and methods: 14 pages, 8 figures, 8 tables Supplementary information: 9 pages, 3 figures, no tables

Collagen is the key protein of connective tissue (i.e., skin, tendons and ligaments, cartilage, among others) accounting for 25% to 35% of the whole-body protein content, and entitled of conferring mechanical stability. This protein is also a fundamental building block of bone due to its excellent mechanical properties together with carbonated hydroxyapatite minerals. While the mechanical resilience and viscoelasticity have been studied both in vitro and in vivo from the molecule to tissue level, wave propagation properties and energy dissipation have not yet been deeply explored, in spite of being crucial to understand the vibration dynamics of collagenous structures (e.g., eardrum, cochlear membranes) upon impulsive loads. By using a bottom-up atomistic modelling approach, here we study a collagen peptide under two distinct impulsive displacement loads, including longitudinal and transversal inputs. Using a one-dimensional string model as a model system, we investigate the roles of hydration and load direction on wave propagation along the collagen peptide and the related energy dissipation. We find that wave transmission and energy-dissipation strongly depend on the loading direction. Also, the hydrated collagen peptide can dissipate five times more energy than dehydrated one. Our work suggests a distinct role of collagen in term of wave transmission of different tissues such as tendon and eardrum. This study can step towards understanding the mechanical behaviour of collagen upon transient loads, impact loading and fatigue, and designing biomimetic and bio-inspired materials to replace specific native tissues such as the tympanic membrane.

Collagen is a key structural protein in the human body, which undergoes mineralization during the formation of hard tissues. Earlier studies have described the mechanical behavior of bone at different scales highlighting material features across hierarchical structures. Here we present a study that aims to understand the mechanical properties of mineralized collagen fibrils upon tensile/compressive transient loads, investigating how the kinetic energy propagates and it is dissipated at the molecular scale, thus filling a gap of knowledge in this area. These specific features are the mechanisms that Nature has developed to passively dissipate stress and prevent structural failures. In addition to the mechanical properties of the mineralized fibrils, we observe distinct nanomechanical behaviors for the two regions (i.e., overlap and gap) of the D-period to highlight the effect of the mineralization. We notice decreasing trends for both wave speeds and Young s moduli over input velocity with a marked strengthening effect in the gap region due to the accumulation of the hydroxyapatite. In contrast, the dissipative behavior is not affected by either loading conditions or the mineral percentage, showing a stronger dampening effect upon faster inputs compatible to the bone behavior at the macroscale. Our results improve the understanding of mineralized collagen composites unveiling the energy dissipative behavior of such materials. This impacts, besides the physiology, the design and characterization of new bioinspired composites for replacement devices (e.g., prostheses for sound transmission or conduction) and for optimized structures able to bear transient loads, e.g., impact, fatigue, in structural applications.

In recent work we reported the vibrational spectrum of more than 100,000 known protein structures, and a self-consistent sonification method to render the spectrum in the audible range of frequencies (Extreme Mechanics Letters, 2019). Here we present a method to transform these molecular vibrations into materialized vibrations of thin water films using acoustic actuators, leading to complex patterns of surface waves, and using the resulting macroscopic images in further processing using deep convolutional neural networks. Specifically, the patterns of water surface waves for each protein structure is used to build training sets for neural networks, aimed to classify and further process the patterns. Once trained, the neural network model is capable of discerning different proteins solely by analyzing the macroscopic surface wave patterns in the water film. Not only can the method distinguish different types of proteins (e.g. alpha-helix vs hybrids of alpha-helices and beta-sheets), but it is also capable of determining different folding states of the same protein, or the binding events of proteins to ligands. Using the DeepDream algorithm, instances of key features of the deep neural network can be made visible in a range of images, allowing us to explore the inner workings of protein surface wave patter neural networks, as well as the creation of new images by finding and highlighting features of protein molecular spectra in a range of photographic input. The integration of the water-focused realization of cymatics, combined with neural networks and especially generative methods, offer a new direction to realize materiomusical "Inceptionism" as a possible direction in nano-inspired art. The method could have applications for detecting different protein structures, the effect of mutations, or uses in medical imaging and diagnostics, with broad impact in nano-to-macro transitions., Comment: 19 pages, 11 figures