Researcher profile

Markus J. Buehler

Markus J. Buehler contributes to research discovery and scholarly infrastructure.

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Published work

9 published item(s)

preprint2026arXiv

AI-Guided Human-In-the-Loop Inverse Design of High Performance Engineering Structures

Inverse design tools such as Topology Optimization (TO) can achieve new levels of improvement for high-performance engineered structures. However, widespread use is hindered by high computational times and a black-box nature that inhibits user interaction. Human-in-the-loop TO approaches are emerging that integrate human intuition into the design generation process. However, these rely on the time-consuming bottleneck of iterative region selection for design modifications. To reduce the number of iterative trials, this contribution presents an AI co-pilot that uses machine learning to predict the user's preferred regions. The prediction model is configured as an image segmentation task with a U-Net architecture. It is trained on synthetic datasets where human preferences either identify the longest topological member or the most complex structural connection. The model successfully predicts plausible regions for modification and presents them to the user as AI recommendations. The human preference model demonstrates generalization across diverse and non-standard TO problems and exhibits emergent behavior outside the single-region selection training data. Demonstration examples show that the new human-in-the-loop TO approach that integrates the AI co-pilot can improve manufacturability or improve the linear buckling load by 39% while only increasing the total design time by 15 sec compared to conventional simplistic TO.

preprint2026arXiv

Higher-Order Knowledge Representations for Agentic Scientific Reasoning

Scientific inquiry requires systems-level reasoning that integrates heterogeneous experimental data, cross-domain knowledge, and mechanistic evidence into coherent explanations. While Large Language Models (LLMs) offer inferential capabilities, they often depend on retrieval-augmented contexts that lack structural depth. Traditional Knowledge Graphs (KGs) attempt to bridge this gap, yet their pairwise constraints fail to capture the irreducible higher-order interactions that govern emergent physical behavior. To address this, we introduce a methodology for constructing hypergraph-based knowledge representations that faithfully encode multi-entity relationships. Applied to a corpus of ~1,100 manuscripts on biocomposite scaffolds, our framework constructs a global hypergraph of 161,172 nodes and 320,201 hyperedges, revealing a scale-free topology (power law exponent ~1.23) organized around highly connected conceptual hubs. This representation prevents the combinatorial explosion typical of pairwise expansions and explicitly preserves the co-occurrence context of scientific formulations. We further demonstrate that equipping agentic systems with hypergraph traversal tools, specifically using node-intersection constraints, enables them to bridge semantically distant concepts. By exploiting these higher-order pathways, the system successfully generates grounded mechanistic hypotheses for novel composite materials, such as linking cerium oxide to PCL scaffolds via chitosan intermediates. This work establishes a "teacherless" agentic reasoning system where hypergraph topology acts as a verifiable guardrail, accelerating scientific discovery by uncovering relationships obscured by traditional graph methods.

preprint2026arXiv

Recursive Multi-Agent Systems

Recursive or looped language models have recently emerged as a new scaling axis by iteratively refining the same model computation over latent states to deepen reasoning. We extend such scaling principle from a single model to multi-agent systems, and ask: Can agent collaboration itself be scaled through recursion? To this end, we introduce RecursiveMAS, a recursive multi-agent framework that casts the entire system as a unified latent-space recursive computation. RecursiveMAS connects heterogeneous agents as a collaboration loop through the lightweight RecursiveLink module, enabling in-distribution latent thoughts generation and cross-agent latent state transfer. To optimize our framework, we develop an inner-outer loop learning algorithm for iterative whole-system co-optimization through shared gradient-based credit assignment across recursion rounds. Theoretical analyses of runtime complexity and learning dynamics establish that RecursiveMAS is more efficient than standard text-based MAS and maintains stable gradients during recursive training. Empirically, we instantiate RecursiveMAS under 4 representative agent collaboration patterns and evaluate across 9 benchmarks spanning mathematics, science, medicine, search, and code generation. In comparison with advanced single/multi-agent and recursive computation baselines, RecursiveMAS consistently delivers an average accuracy improvement of 8.3%, together with 1.2$\times$-2.4$\times$ end-to-end inference speedup, and 34.6%-75.6% token usage reduction. Code and Data are provided in https://recursivemas.github.io.

preprint2025arXiv

Selective Imperfection as a Generative Framework for Analysis, Creativity and Discovery

We introduce materiomusic as a generative framework linking the hierarchical structures of matter with the compositional logic of music. Across proteins, spider webs and flame dynamics, vibrational and architectural principles recur as tonal hierarchies, harmonic progressions, and long-range musical form. Using reversible mappings, from molecular spectra to musical tones and from three-dimensional networks to playable instruments, we show how sound functions as a scientific probe, an epistemic inversion where listening becomes a mode of seeing and musical composition becomes a blueprint for matter. These mappings excavate deep time: patterns originating in femtosecond molecular vibrations or billion-year evolutionary histories become audible. We posit that novelty in science and art emerges when constraints cannot be satisfied within existing degrees of freedom, forcing expansion of the space of viable configurations. Selective imperfection provides the mechanism restoring balance between coherence and adaptability. Quantitative support comes from exhaustive enumeration of all 2^12 musical scales, revealing that culturally significant systems cluster in a mid-entropy, mid-defect corridor, directly paralleling the Hall-Petch optimum where intermediate defect densities maximize material strength. Iterating these mappings creates productive collisions between human creativity and physics, generating new information as musical structures encounter evolutionary constraints. We show how swarm-based AI models compose music exhibiting human-like structural signatures such as small-world connectivity, modular integration, long-range coherence, suggesting a route beyond interpolation toward invention. We show that science and art are generative acts of world-building under constraint, with vibration as a shared grammar organizing structure across scales.

preprint2023arXiv

Diatom-inspired architected materials using language-based deep learning: Perception, transformation and manufacturing

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.

preprint2022arXiv

Crowdsourcing Bridge Vital Signs with Smartphone Vehicle Trips

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.

preprint2021arXiv

Wave propagation and energy dissipation of collagen molecules

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.

preprint2020arXiv

Liquified protein vibrations, classification and cross-paradigm de novo image generation using deep neural networks

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.

preprint2020arXiv

Nanomechanical sonification of the 2019-nCoV coronavirus spike protein through a materiomusical approach

Proteins are key building blocks of virtually all life, providing the material foundation of spider silk, cells, and hair, but also offering other functions from enzymes to drugs, and pathogens like viruses. Based on a nanomechanical analysis of the structure and motions of atoms and molecules at multiple scales, we report sonified versions of the coronavirus spike protein of the pathogen of COVID-19, 2019-nCoV. The audio signal, created using a novel nanomechanical sonification method, features an overlay of the vibrational signatures of the protein's primary, secondary and higher-order structures. Presenting musical encoding in two versions - one in the amino-acid scale and one based on equal temperament tuning - the method allows for expressing protein structures in audible space, offering novel avenues to represent, analyze and design architectural features across length- and time-scales. We further report a hierarchical frequency spectrum analysis of five distinct protein structures, which offer insights into how genetic mutations, and the binding of the virus spike protein to the human ACE2 cell receptor directly influence the audio. Applications of the approach may include the development of de novo antibodies by designing protein sequences that match, through melodic counterpoints, the binding sites in the spike protein. Other applications of audible coding of matter include material design by manipulating sound, detecting mutations, and offering a way to reach out to broader communities to explain the physics of proteins. It also forms a physics-based compositional technique to create new art, referred to as materiomusic, which is akin to finding a new palette of colors for a painter. Here, the nanomechanical structure of matter, reflected in an oscillatory framework, presents a new palette for sound generation, and can complement or support human creativity.