Roland C. Aydin

Matthias Busch, Marius Tacke, Sviatlana V. Lamaka et al.

The capabilities of large language models (LLMs) have expanded beyond natural language processing to scientific prediction tasks, including molecular property prediction. However, their effectiveness in in-context learning remains ambiguous, particularly given the potential for training data contamination in widely used benchmarks. This paper investigates whether LLMs perform genuine in-context regression on molecular properties or rely primarily on memorized values. Furthermore, we analyze the interplay between pre-trained knowledge and in-context information through a series of progressively blinded experiments. We evaluate nine LLM variants across three families (GPT-4.1, GPT-5, Gemini 2.5) on three MoleculeNet datasets (Delaney solubility, Lipophilicity, QM7 atomization energy) using a systematic blinding approach that iteratively reduces available information. Complementing this, we utilize varying in-context sample sizes (0-, 60-, and 1000-shot) as an additional control for information access. This work provides a principled framework for evaluating molecular property prediction under controlled information access, addressing concerns regarding memorization and exposing conflicts between pre-trained knowledge and in-context information.

Oscar H. Ramírez-Agudelo, Akshay N. Shewatkar, Edoardo Milana et al.

Images captured in hazy and smoky environments suffer from reduced visibility, posing a challenge when monitoring infrastructures and hindering emergency services during critical situations. The proposed work investigates the use of the deep learning models to enhance the automatic, machine-based readability of gauge in smoky environments, with accurate gauge data interpretation serving as a valuable tool for first responders. The study utilizes two deep learning architectures, FFA-Net and AECR-Net, to improve the visibility of gauge images, corrupted with light up to dense haze and smoke. Since benchmark datasets of analog gauge images are unavailable, a new synthetic dataset, containing over 14,000 images, was generated using the Unreal Engine. The models were trained with an 80\% train, 10\% validation, and 10\% test split for the haze and smoke dataset, respectively. For the synthetic haze dataset, the SSIM and PSNR metrics are about 0.98 and 43\,dB, respectively, comparing well to state-of-the art results. Additionally, more robust results are retrieved from the AECR-Net, when compared to the FFA-Net. Although the results from the synthetic smoke dataset are poorer, the trained models achieve interesting results. In general, imaging in the presence of smoke are more difficult to enhance given the inhomogeneity and high density. Secondly, FFA-Net and AECR-Net are implemented to dehaze and not to desmoke images. This work shows that use of deep learning architectures can improve the quality of analog gauge images captured in smoke and haze scenes immensely. Finally, the enhanced output images can be successfully post-processed for automatic autonomous reading of gauges

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.

Marius Tacke, Matthias Busch, Kevin Linka et al.

Datasets often incorporate various functional patterns related to different aspects or regimes, which are typically not equally present throughout the dataset. We propose a novel, general-purpose partitioning algorithm that utilizes competition between models to detect and separate these functional patterns. This competition is induced by multiple models iteratively submitting their predictions for the dataset, with the best prediction for each data point being rewarded with training on that data point. This reward mechanism amplifies each model's strengths and encourages specialization in different patterns. The specializations can then be translated into a partitioning scheme. The amplification of each model's strengths inverts the active learning paradigm: while active learning typically focuses the training of models on their weaknesses to minimize the number of required training data points, our concept reinforces the strengths of each model, thus specializing them. We validate our concept -- called active partitioning -- with various datasets with clearly distinct functional patterns, such as mechanical stress and strain data in a porous structure. The active partitioning algorithm produces valuable insights into the datasets' structure, which can serve various further applications. As a demonstration of one exemplary usage, we set up modular models consisting of multiple expert models, each learning a single partition, and compare their performance on more than twenty popular regression problems with single models learning all partitions simultaneously. Our results show significant improvements, with up to 54% loss reduction, confirming our partitioning algorithm's utility.

Elisabeth J. Schiessler, Roland C. Aydin, Christian J. Cyron

We present ECToNAS, a cost-efficient evolutionary cross-topology neural architecture search algorithm that does not require any pre-trained meta controllers. Our framework is able to select suitable network architectures for different tasks and hyperparameter settings, independently performing cross-topology optimisation where required. It is a hybrid approach that fuses training and topology optimisation together into one lightweight, resource-friendly process. We demonstrate the validity and power of this approach with six standard data sets (CIFAR-10, CIFAR-100, EuroSAT, Fashion MNIST, MNIST, SVHN), showcasing the algorithm's ability to not only optimise the topology within an architectural type, but also to dynamically add and remove convolutional cells when and where required, thus crossing boundaries between different network types. This enables researchers without a background in machine learning to make use of appropriate model types and topologies and to apply machine learning methods in their domains, with a computationally cheap, easy-to-use cross-topology neural architecture search framework that fully encapsulates the topology optimisation within the training process.

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.