Roland Aydin

Marius Tacke, Matthias Busch, Kian Abdolazizi et al.

Developing constitutive models that capture how materials deform under load traditionally requires years of specialized expertise in continuum mechanics, machine learning, and scientific programming. Large language models (LLMs) have recently been shown to lower this barrier by generating constitutive models on demand, but existing single-agent pipelines lack systematic checks that the resulting models respect fundamental physical laws. To close this gap, we introduce the first multi-agent LLM-driven approach for constitutive model generation: a Creator agent proposes a model tailored to the data, while an Inspector agent critically audits each proposal against nine physical constraints and returns it for refinement whenever a violation is detected. We demonstrate this concept with constitutive artificial neural networks (CANNs) and benchmark it on brain tissue, experimental rubber, and synthetic rubber, using two different LLM backbones (Claude Opus 4.7 and Kimi K2.5). Adding the Inspector raises the share of exported models that truly satisfy all physical constraints from 91% to a perfect 100% for Opus and from 37% to 56% for Kimi, while preserving near-baseline accuracy and remarkable generalization to unseen loading paths. In combination, the generated models are physically valid, highly accurate, and extrapolate reliably beyond the training data - properties that together make them directly usable in practice. Separating generation from inspection thus turns LLM-driven constitutive modeling into a genuinely trustworthy process. The paradigm is deliberately technique-agnostic and scales automatically with advances in LLM capability, opening a promising path toward automated, physics-aware model discovery.

Mohammad Soleymanibrojeni, Roland Aydin, Diego Guedes-Sobrinho et al.

Predictive atomistic simulations have propelled materials discovery, yet routine setup and debugging still demand computer specialists. This know-how gap limits Integrated Computational Materials Engineering (ICME), where state-of-the-art codes exist but remain cumbersome for non-experts. We address this bottleneck with GENIUS, an AI-agentic workflow that fuses a smart Quantum ESPRESSO knowledge graph with a tiered hierarchy of large language models supervised by a finite-state error-recovery machine. Here we show that GENIUS translates free-form human-generated prompts into validated input files that run to completion on $\approx$80% of 295 diverse benchmarks, where 76% are autonomously repaired, with success decaying exponentially to a 7% baseline. Compared with LLM-only baselines, GENIUS halves inference costs and virtually eliminates hallucinations. The framework democratizes electronic-structure DFT simulations by intelligently automating protocol generation, validation, and repair, opening large-scale screening and accelerating ICME design loops across academia and industry worldwide.

Lars Klein, Nearchos Potamitis, Roland Aydin et al.

While numerous frameworks have been developed to enhance the reasoning abilities of large language models (LLMs), there is a scarcity of methods that effectively balance the trade-off between cost and quality. In this paper, we introduce Fleet of Agents (FoA), a novel and intuitive yet principled framework utilizing LLMs as agents to navigate through dynamic tree searches, employing a genetic-type particle filtering approach. FoA spawns a multitude of agents, each exploring the search space autonomously, followed by a selection phase where resampling based on a heuristic value function optimizes the balance between exploration and exploitation. This mechanism enables dynamic branching, adapting the exploration strategy based on discovered solutions. We conduct extensive experiments on three benchmark tasks, ``Game of 24'', ``Mini-Crosswords'', and ``WebShop'', utilizing four different LLMs, ``GPT-3.5'', ``GPT-4'', ``LLaMA3.2-11B'', and ``LLaMA3.2-90B''. On average across all tasks and LLMs, FoA obtains a quality improvement of ~5% while requiring only ~40% of the cost of previous SOTA methods. Notably, our analyses reveal that (1) FoA achieves the best cost-quality trade-off among all benchmarked methods and (2) FoA + LLaMA3.2-11B surpasses the Llama3.2-90B model. FoA is publicly available at https://github.com/au-clan/FoA.

Marius Tacke, Matthias Busch, Kian Abdolazizi et al.

Large language model (LLM)-based agentic frameworks increasingly adopt the paradigm of dynamically generating task-specific agents. We suggest that not only agents but also specialized software modules for scientific and engineering tasks can be generated on demand. We demonstrate this concept in the field of solid mechanics. There, so-called constitutive models are required to describe the relationship between mechanical stress and body deformation. Constitutive models are essential for both the scientific understanding and industrial application of materials. However, even recent data-driven methods of constitutive modeling, such as constitutive artificial neural networks (CANNs), still require substantial expert knowledge and human labor. We present a framework in which an LLM generates a CANN on demand, tailored to a given material class and dataset provided by the user. The framework covers LLM-based architecture selection, integration of physical constraints, and complete code generation. Evaluation on three benchmark problems demonstrates that LLM-generated CANNs achieve accuracy comparable to or greater than manually engineered counterparts, while also exhibiting reliable generalization to unseen loading scenarios and extrapolation to large deformations. These findings indicate that LLM-based generation of physics-constrained neural networks can substantially reduce the expertise required for constitutive modeling and represent a step toward practical end-to-end automation.

Roland Aydin, Christian Cyron, Steve Bachelor et al.

Current AI training methods align models with human values only after their core capabilities have been established, resulting in models that are easily misaligned and lack deep-rooted value systems. We propose a paradigm shift from "model training" to "model raising", in which alignment is woven into a model's development from the start. We identify several key components for this paradigm, all centered around redesigning the training corpus: reframing training data from a first-person perspective, recontextualizing information as lived experience, simulating social interactions, and scaffolding the ordering of training data. We expect that this redesign of the training corpus will lead to an early commitment to values from the first training token onward, such that knowledge, skills, and values are intrinsically much harder to separate. In an ecosystem in which large language model capabilities start overtaking human capabilities in many tasks, this seems to us like a critical need.

Lars Henning Klein, Roland Aydin, Robert West

Emoji have become ubiquitous in written communication, on the Web and beyond. They can emphasize or clarify emotions, add details to conversations, or simply serve decorative purposes. This casual use, however, barely scratches the surface of the expressive power of emoji. To further unleash this power, we present Emojinize, a method for translating arbitrary text phrases into sequences of one or more emoji without requiring human input. By leveraging the power of large language models, Emojinize can choose appropriate emoji by disambiguating based on context (eg, cricket-bat vs bat) and can express complex concepts compositionally by combining multiple emoji (eq, "Emojinize" is translated to input-latin-letters right-arrow grinning-face). In a cloze test--based user study, we show that Emojinize's emoji translations increase the human guessability of masked words by 55%, whereas human-picked emoji translations do so by only 29%. These results suggest that emoji provide a sufficiently rich vocabulary to accurately translate a wide variety of words. Moreover, annotating words and phrases with Emojinize's emoji translations opens the door to numerous downstream applications, including children learning how to read, adults learning foreign languages, and text understanding for people with learning disabilities.

Kankana Roy, Lars Krämer, Sebastian Domaschke et al.

Learning from tabular data is of paramount importance, as it complements the conventional analysis of image and video data by providing a rich source of structured information that is often critical for comprehensive understanding and decision-making processes. We present Multi-task Contrastive Masked Tabular Modeling (MT-CMTM), a novel method aiming to enhance tabular models by leveraging the correlation between tabular data and corresponding images. MT-CMTM employs a dual strategy combining contrastive learning with masked tabular modeling, optimizing the synergy between these data modalities. Central to our approach is a 1D Convolutional Neural Network with residual connections and an attention mechanism (1D-ResNet-CBAM), designed to efficiently process tabular data without relying on images. This enables MT-CMTM to handle purely tabular data for downstream tasks, eliminating the need for potentially costly image acquisition and processing. We evaluated MT-CMTM on the DVM car dataset, which is uniquely suited for this particular scenario, and the newly developed HIPMP dataset, which connects membrane fabrication parameters with image data. Our MT-CMTM model outperforms the proposed tabular 1D-ResNet-CBAM, which is trained from scratch, achieving a relative 1.48% improvement in relative MSE on HIPMP and a 2.38% increase in absolute accuracy on DVM. These results demonstrate MT-CMTM's robustness and its potential to advance the field of multi-modal learning.

Roland Aydin, Lars Klein, Arnaud Miribel et al.

The learning of a new language remains to this date a cognitive task that requires considerable diligence and willpower, recent advances and tools notwithstanding. In this paper, we propose Broccoli, a new paradigm aimed at reducing the required effort by seamlessly embedding vocabulary learning into users' everyday information diets. This is achieved by inconspicuously switching chosen words encountered by the user for their translation in the target language. Thus, by seeing words in context, the user can assimilate new vocabulary without much conscious effort. We validate our approach in a careful user study, finding that the efficacy of the lightweight Broccoli approach is competitive with traditional, memorization-based vocabulary learning. The low cognitive overhead is manifested in a pronounced decrease in learners' usage of mnemonic learning strategies, as compared to traditional learning. Finally, we establish that language patterns in typical information diets are compatible with spaced-repetition strategies, thus enabling an efficient use of the Broccoli paradigm. Overall, our work establishes the feasibility of a novel and powerful "install-and-forget" approach for embedded language acquisition.