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Roland Aydin

Publications and source records attributed to Roland Aydin.

16 recordsLinked to original sources

AnchorBench: A Multi-Pathway Benchmark for the Anchoring Effect in LLMs

The anchoring effect is a cognitive bias in which an initial reference value shifts a later judgment toward itself. This effect is well established in human judgment and decision-making, and recent work suggests that large language models (LLMs) exhibit similar behavior. However, existing work on anchoring in LLMs typically evaluates only a narrow set of anchor pathways and rarely distinguishes irrelevant from plausible anchors. We introduce AnchorBench, a benchmark for the anchoring effect in LLMs that evaluates multiple anchor pathways under an explicit anchor relevance axis. Across fourteen models, including ten open-weight models and four frontier API models, and a large set of controlled prompts, we find that (1) anchoring is strongly pathway-dependent, (2) plausible anchors usually induce larger shifts than irrelevant ones when introduced through stronger pathways, (3) anchor influence generally weakens as the anchor moves farther from the evidence-supported answer, most clearly on External and RAG, and (4) high task accuracy on the anchor-free control condition (Acc$_{10}$: answers within 10 points of gold) does not guarantee robustness: even frontier API models above 95% control accuracy remain susceptible to plausible anchors.

cs.AI

Synthetic Persona Pretraining: Alignment from Token Zero

As language-model-based AI is increasingly deployed in autonomous settings, aligning its goals and values with those of humans becomes critical. Today, alignment, and the assistant identity itself, are typically introduced only after pretraining, once behavioral priors are already established. This can make values a thin overlay, rather than deeply rooted, and facilitate subsequent misalignment. Pursuing a different paradigm, we introduce Synthetic Persona Pretraining (SPP), which installs the desired assistant persona from token zero in pretraining. First, we annotate pretraining documents with value-aligned first-person reflections derived from a normative value constitution. Second, we pretrain via the standard cross-entropy loss on standard pretraining documents as well as their reflections, which installs the desired persona among a multitude of other personas. Finally, we post-train on user-assistant dialogue data, which binds this desired persona to the assistant identity, a process we call persona binding. By pretraining models up to 3B parameters on 500B tokens, we show that SPP improves constitution following and jailbreak robustness, and reduces the misalignment rate in out-of-distribution moral dilemmas, while preserving capabilities. Early intervention matters: compared with alignment from token zero, introducing SPP only at the end of pretraining yields weaker constitution adherence, does not shift value priorities, and leads to less aligned choices in dilemmas. This advantage depends on persona binding and, importantly, increases with pretraining budget. Overall, our results show that shaping values early is critical for alignment and establish pretraining-time persona interventions as an effective approach to do so.

cs.LG

GReFEM: Multimodal LLMs as Zero-Shot Semantic Assistants for Physics-Guided 3D Mesh Refinement

Adaptive volumetric finite element meshing is a critical step in computer-aided engineering and analysis that dictates the computational budget of a given problem. It traditionally requires iterative PDE solvers or heavily supervised, data-driven surrogates trained on large-scale simulation data. While Multimodal Large Language Models (MLLMs) excel in 2D visual tasks, their zero-shot capability to semantically ground regions based on geometric understanding and physics remains an open question. Overall, this study explores a significant question: can the high-level semantic understanding of off-the-shelf MLLMs serve as a viable, zero-shot geometric proxy for finite element mesh refinement? To investigate this, we introduce GReFEM (Geometric Reasoning Enhanced Multimodal LLMs for Finite Element Meshing), a framework that utilizes MLLMs to visually localize stress-critical regions based on physics-guided textual prompts. To bridge the gap between 2D MLLM pre-training and 3D geometries, we introduce orthoViews, a view-selection module that maximizes the observability of key geometric features. We conduct an in-depth empirical evaluation across diverse CAD geometries, loading cases, and SOTA MLLMs, comparing them against a tuned geometric heuristic under a strict, matched refinement budget. Our findings reveal that MLLMs demonstrate robust zero-shot capacity to accurately follow complex spatial-physical instructions, isolating stress-relevant features with higher precision than blind heuristics. By mapping both the successes and current limitations of MLLMs in physical grounding, this study defines the frontier of foundation models as semantic assistants in automated simulation workflows.

cs.GR

MV-GEL: Language-Driven Multi-View Geometric Entity Localization on Meshes

Identifying and grounding precise geometric entities, such as edges, planar regions, and curved surfaces within 3D objects, is foundational to computer-aided design (CAD), robotic manipulation, and scientific simulation. Although modern Vision Language Models (VLMs) have advanced referring segmentation (RIS) in the image domain, extending such language-driven localization to structured 3D geometry is substantially harder. The 3D object appearance is highly sensitive to viewpoints; a single perspective may render a target entity clearly observable, while another may suffer from severe occlusion or foreshortening. In this work, we attempt to solve these challenges with MV-GEL (Multi-View Geometric Entity Localization), a framework for localizing fine-grained geometric entities on polygon meshes from natural language queries. Our key insight is that reliable CAD entity (i.e., faces, edges or solids) localization depends on selecting views that make the queried entity maximally interpretable. We introduce GELviews, a prompt-conditioned ranking module that prioritizes viewpoints based on language prompted observability of geometric CAD entities. Selected views are processed by a VLM-based reasoning segmentation backbone, and predicted masks are lifted to the corresponding meshes via geometry-aware ray casting. Our framework is completely CAD agnostic and relies only on 3D meshes. Experiments show up to a 1.7X improvement in face-level IoU and over 4.5X gains in edge-level F1 compared to vanilla baselines, substantially outperforming CLIP-based and random view sampling, particularly for thin and view-sensitive structures. The dataset, code and trained checkpoints are available at https://github.com/kbali1297/MV-GEL.

cs.CV

LLM-driven design of physics-constrained constitutive models: two agents are better than one

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 and rubber as isotropic materials, and on porcine skin tissue as a transversely isotropic material with a preferred fiber direction, using two different LLM backbones (Claude Opus 4.7 and Kimi K2.5). Whether a generated model satisfies the physical constraints is assessed numerically, by probing each constraint across a broad sample of deformation states, rotations, and perturbation directions. Adding the Inspector raises the share of exported models that pass all these checks from 90\% to 95\% for Opus and from 47\% to 60\% for Kimi. In addition, the generated models are on par with or even surpass expert-designed models in accuracy, extrapolate reliably beyond the training data, and generalize remarkably well to unseen loading paths. Separating generation from inspection thus turns LLM-driven constitutive modeling into a substantially more trustworthy process. The paradigm is deliberately technique-agnostic...

cs.LG

GENIUS: An Agentic AI Framework for Autonomous Design and Execution of Simulation Protocols

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.

cs.AI

Teaching a Transformer to Think Like a Chemist: Predicting Nanocluster Stability

Atomically precise metal nanoclusters bridge the molecular and bulk regimes, but designing bimetallic motifs with targeted stability and reactivity remains challenging. Here we combine density functional theory (DFT) and physics-grounded predictive artificial intelligence to map the configurational landscape of 13-atom icosahedral nanoclusters X$_{12}$TM, with hosts X = (Ti, Zr, Hf), and Fe and a single transition--metal dopant spanning the 3$d$-5$d$ series. Spin-polarized DFT calculations on 240 bimetallic clusters reveal systematic trends in binding and formation energies, distortion penalties, effective coordination number, d-band centre, and HOMO-LUMO gap that govern the competition between core-shell (in) and surface-segregated (out) arrangements. We then pretrain a transformer architecture on a curated set of 2968 unary clusters from the Quantum Cluster Database and fine-tune it on bimetallic data to predict formation energies and in/out preference, achieving mean absolute errors of about $0.6-0.7$eV and calibrated uncertainty intervals. The resulting model rapidly adapts to an unseen Fe-host domain with only a handful of labelled examples. At the same time, attention patterns and Shapley attributions highlight size mismatch, $d$-electron count, and coordination environment as key descriptors. All data, code, and workflows follow FAIR/TRUE principles, enabling reproducible, interpretable screening of unexplored nanocluster chemistries for catalysis and energy conversion.

physics.chem-ph

Automating modeling in mechanics: LLMs as designers of physics-constrained neural networks for constitutive modeling of materials

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.

cs.LG

From Model Training to Model Raising

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.

cs.AI

A 3D-1D-0D Multiscale Model of the Neuro-Glial-Vascular Unit for Synaptic and Vascular Dynamics in the Dorsal Vagal Complex

Cerebral blood flow regulation is critical for brain function, and its disruption is implicated in various neurological disorders. Many existing models do not fully capture the complex, multiscale interactions among neuronal activity, astrocytic signaling, and vascular dynamics--especially in key brainstem regions. In this work, we present a 3D-1D-0D multiscale computational framework for modeling the neuro-glial-vascular unit (NGVU) in the dorsal vagal complex (DVC). Our approach integrates a quadripartite synapse model--which represents the interplay among excitatory and inhibitory neurons, astrocytes, and vascular smooth muscle cells--with a hierarchical description of vascular dynamics that couples a three-dimensional microcirculatory network with a one-dimensional macrocirculatory representation and a zero-dimensional synaptic component. By linking neuronal spiking, astrocytic calcium and gliotransmitter signaling, and vascular tone regulation, our model reproduces key features of functional hyperemia and elucidates the feedback loops that help maintain cerebral blood flow. Simulation results demonstrate that neurotransmitter release triggers astrocytic responses that modulate vessel radius to optimize oxygen and nutrient delivery. This integrated framework, to our knowledge the first model to combine these elements for the NGVU in the DVC, provides a robust and modular platform for future investigations into the pathophysiology of cerebral blood flow regulation and its role in autonomic control, including the regulation of stomach function.

q-bio.TO

Code and Pixels: Multi-Modal Contrastive Pre-training for Enhanced Tabular Data Analysis

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.

cs.CV

T-matrix representation of optical scattering response: Suggestion for a data format

The transition matrix, frequently abbreviated as T-matrix, contains the complete information in a linear approximation of how a spatially localized object scatters an incident field. The T-matrix is used to study the scattering response of an isolated object and describes the optical response of complex photonic materials made from ensembles of individual objects. T-matrices of certain common structures, potentially, have been repeatedly calculated all over the world again and again. This is not necessary and constitutes a major challenge for various reasons. First, the resources spent on their computation represent an unsustainable financial and ecological burden. Second, with the onset of machine learning, data is the gold of our era, and it should be freely available to everybody to address novel scientific challenges. Finally, the possibility of reproducing simulations could tremendously improve if the considered T-matrices could be shared. To address these challenges, we found it important to agree on a common data format for T-matrices and to enable their collection from different sources and distribution. This document aims to develop the specifications for storing T-matrices and associated metadata. The specifications should allow maximum freedom to accommodate as many use cases as possible without introducing any ambiguity in the stored data. The common format will assist in setting up a public database of T-matrices.

physics.optics

The AI Alignment Paradox

The field of AI alignment aims to steer AI systems toward human goals, preferences, and ethical principles. Its contributions have been instrumental for improving the output quality, safety, and trustworthiness of today's AI models. This perspective article draws attention to a fundamental challenge we see in all AI alignment endeavors, which we term the "AI alignment paradox": The better we align AI models with our values, the easier we may make it for adversaries to misalign the models. We illustrate the paradox by sketching three concrete example incarnations for the case of language models, each corresponding to a distinct way in which adversaries might exploit the paradox. With AI's increasing real-world impact, it is imperative that a broad community of researchers be aware of the AI alignment paradox and work to find ways to mitigate it, in order to ensure the beneficial use of AI for the good of humanity.

cs.AI

Fleet of Agents: Coordinated Problem Solving with Large Language Models

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.

cs.CL

Emojinize: Enriching Any Text with Emoji Translations

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.

cs.CL

Broccoli: Sprinkling Lightweight Vocabulary Learning into Everyday Information Diets

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.

cs.HC