SciAgents: Automating Scientific Discovery Through Bioinspired Multi-Agent Intelligent Graph Reasoning.

A key challenge in artificial intelligence (AI) 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, SciAgents, an approach that leverages three core concepts is presented: (1) 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 human research methods.

ProtAgents: protein discovery large language model multi-agent collaborations combining physics and machine learning.

Designing proteins beyond those found in nature holds significant promise for advancements in both scientific and engineering applications. Current methodologies for protein design often rely on AI-based models, such as surrogate models that address end-to-end problems by linking protein structure to material properties or . However, these models frequently focus on specific material objectives or structural properties, limiting their flexibility when incorporating out-of-domain knowledge into the design process or comprehensive data analysis is required.

Heterogeneous and Cooperative Rupture of Histidine-Ni Metal-Coordination Bonds on Rationally Designed Protein Templates.

Metal-coordination bonds, a highly tunable class of dynamic noncovalent interactions, are pivotal to the function of a variety of protein-based natural materials and have emerged as binding motifs to produce strong, tough, and self-healing bioinspired materials. While natural proteins use clusters of metal-coordination bonds, synthetic materials frequently employ individual bonds, resulting in mechanically weak materials. To overcome this current limitation, we rationally designed a series of elastin-like polypeptide templates with the capability of forming an increasing number of intermolecular histidine-Ni metal-coordination bonds.

Generative Retrieval-Augmented Ontologic Graph and Multiagent Strategies for Interpretive Large Language Model-Based Materials Design.

Transformer neural networks show promising capabilities, in particular for uses in materials analysis, design, and manufacturing, including their capacity to work effectively with 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. Moreover, 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.

Crosslinker energy landscape effects on dynamic mechanical properties of ideal polymer hydrogels.

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.

Learning collective cell migratory dynamics from a static snapshot with graph neural networks.

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.

ForceGen: End-to-end de novo protein generation based on nonlinear mechanical unfolding responses using a language diffusion model.

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.

Robust myco-composites: a biocomposite platform for versatile hybrid-living materials.

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.

BioinspiredLLM: Conversational Large Language Model for the Mechanics of Biological and Bio-Inspired Materials.

The study of biological materials and bio-inspired materials science is well established; however, surprisingly little knowledge is 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 is 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.

ForceGen: End-to-end protein generation based on nonlinear mechanical unfolding responses using a protein language diffusion model.

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.

Untapped Potential of Deep Eutectic Solvents for the Synthesis of Bioinspired Inorganic-Organic Materials.

Since the discovery of deep eutectic solvents (DESs) in 2003, significant progress has been made in the field, specifically advancing aspects of their preparation and physicochemical characterization. Their low-cost and unique tailored properties are reasons for their growing importance as a sustainable medium for the resource-efficient processing and synthesis of advanced materials. In this paper, the significance of these designer solvents and their beneficial features, in particular with respect to biomimetic materials chemistry, is discussed.

Generative design of proteins based on secondary structure constraints using an attention-based diffusion model.

We report two generative deep learning models that predict amino acid sequences and 3D protein structures based on secondary structure design objectives via either overall content or per-residue structure. Both models are robust regarding imperfect inputs and offer design capacity as they can discover new protein sequences not yet discovered from natural mechanisms or systems. The residue-level secondary structure design model generally yields higher accuracy and more diverse sequences.

Modeling and design of heterogeneous hierarchical bioinspired spider web structures using deep learning and additive manufacturing.

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).

Coordination Stoichiometry Effects on the Binding Hierarchy of Histamine and Imidazole-M Complexes.

Histidine-M coordination bonds are a recognized bond motif in biogenic materials with high hardness and extensibility, which has led to growing interest in their use in soft materials for mechanical function. However, the effect of different metal ions on the stability of the coordination complex remains poorly understood, complicating their implementation in metal-coordinated polymer materials. Herein, rheology experiments and density functional theory calculations are used to characterize the stability of coordination complexes and establish the binding hierarchy of histamine and imidazole with Ni , Cu , and Zn .

Localization of Zn ions affects the structural folding and mechanics of Nvjp-1.

Several biological organisms utilize metal-coordination bonds to produce remarkable materials, such as the jaw of the marine worm , where metal-coordination bonds yield remarkable hardness without mineralization. Though the structure of a major component of the jaw, the Nvjp-1 protein, has recently been resolved, a detailed nanostructural understanding of the role of metal ions on the structural and mechanical properties of the protein is missing, especially with respect to the localization of metal ions. In this work, atomistic replica exchange molecular dynamics with explicit water and Zn ions and steered molecular dynamics simulations were used to explore how the initial localization of the Zn ions impacts the structural folding and mechanical properties of Nvjp-1.

Bond clusters control rupture force limit in shear loaded histidine-Ni metal-coordinated proteins.

Dynamic noncovalent interactions are pivotal to the structure and function of biological proteins and have been used in bioinspired materials for similar roles. Metal-coordination bonds, in particular, are especially tunable and enable control over static and dynamic properties when incorporated into synthetic materials. Despite growing efforts to engineer metal-coordination bonds to produce strong, tough, and self-healing materials, the systematic characterization of the exact contribution of these bonds towards mechanical strength and the effect of geometric arrangements is missing, limiting the full design potential of these bonds.

Unsupervised cross-domain translation via deep learning and adversarial attention neural networks and application to music-inspired protein designs.

Taking inspiration from nature about how to design materials has been a fruitful approach, used by humans for millennia. In this paper we report a method that allows us to discover how patterns in disparate domains can be reversibly related using a computationally rigorous approach, the AttentionCrossTranslation model. The algorithm discovers cycle- and self-consistent relationships and offers a bidirectional translation of information across disparate knowledge domains.

Fill in the Blank: Transferrable Deep Learning Approaches to Recover Missing Physical Field Information.

Solving materials engineering tasks is often hindered by limited information, such as in inverse problems with only boundary data information or design tasks with a simple objective but a vast search space. To address these challenges, multiple deep learning (DL) architectures are leveraged to predict missing mechanical information given limited known data in part of the domain, and further characterize the composite geometries from the recovered mechanical fields for 2D and 3D complex microstructures. In 2D, a conditional generative adversarial network (GAN) is utilized to complete partially masked field maps and predict the composite geometry with convolutional models with great accuracy and generality by making precise predictions on field data with mixed stress/strain components, hierarchical geometries, distinct materials properties and various types of microstructures including ill-posed inverse problems.

A Molecular-Scale Understanding of Misorientation Toughening in Corals and Seashells.

Biominerals are organic-mineral composites formed by living organisms. They are the hardest and toughest tissues in those organisms, are often polycrystalline, and their mesostructure (which includes nano- and microscale crystallite size, shape, arrangement, and orientation) can vary dramatically. Marine biominerals may be aragonite, vaterite, or calcite, all calcium carbonate (CaCO ) polymorphs, differing in crystal structure.

An automated biomateriomics platform for sustainable programmable materials discovery.

Recently, the potential to create functional materials from various forms of organic matter has received increased interest due to its potential to address environmental concerns. However, the process of creating novel materials from biomass requires extensive experimentation. A promising means of predicting the properties of such materials would be the use of machine-learning models trained on or integrated into self-learned experimental data and methods.