#01Nov 4, 2026
cs.MA
A Framework for Context Enrichment and Selective Robustness in LLM Social Agents
Mattia Greiche, Reihaneh Rabbany, Maximilian Puelma Touzel
Researchers use large language models as agents in social simulations, where agents are prompted with observations and background information intended to shape their actions. Yet LLM agents have been shown to substantially change their behavior under meaning-preserving prompt variations, creating a validation problem for social simulation. One plausible hypothesis is that this brittleness reflects a lack of grounding and can be reduced by enriching the context provided to the agents. Whether richer context improves robustness remains unclear, in part because context richness and robustness are rarely defined in ways that support controlled comparisons. We address the first need with controlled context enrichment, a set of prompt substitution rules that systematically enriches distinct types of context: neutral padding, generic social background, descriptive decision grounding, and normative decision grounding. We address the second by introducing selective robustness as a validation criterion: insensitivity to meaning-preserving prompt variation combined with a directional response to decision-relevant changes in the social world. We demonstrate the framework in a Prisoner's Dilemma-like game, showing how it can be used to identify which forms of context enrichment produce more desirable and robust agent behavior. We find that these forms of enrichment produce distinct behavioral patterns that vary between the two models tested.
#02Nov 4, 2026
cond-mat.mtrl-sci
Thermally Conditioned Time-Series Forecasting of Grain Growth in Polycrystalline Materials
Eliane Younes, Elie Hachem, Marc Bernacki
Grain growth during heat treatment strongly affects the microstructure of polycrystalline materials and, consequently, their mechanical properties. Although numerical methods such as front-tracking or front-capturing simulations can accurately describe grain growth, their high computational cost limits their use for long or non-isothermal thermal cycles. In previous work, grain growth was successfully predicted under isothermal conditions by treating grain size distributions as time series and forecasting their evolution using recurrent neural networks, allowing complete grain growth trajectories to be generated in seconds rather than through costly PDE-based simulations. In the present work, this forecasting framework is reformulated to handle non-isothermal conditions by explicitly incorporating thermal information into the model architecture. Grain size distributions are encoded using a convolutional neural network, thermal descriptors are embedded through a dedicated multilayer perceptron, and temporal evolution is predicted using a recurrent network. Instantaneous temperature and thermal rate are provided at each time step, allowing the model to adapt its predictions to changing thermal conditions. The framework is trained and evaluated on datasets generated from validated front-tracking simulations across a wide range of non-isothermal thermal paths. The results show that the thermally conditioned model accurately reproduces grain growth dynamics under complex thermal histories, achieving, in k-fold cross-validation over all simulations, mean relative errors of 2.99% (one-hour cycles) and 4.51% (four-hour cycles) with coefficients of determination exceeding 0.99, and mean relative errors between 1.91% and 14.66% on ten simulations following four unseen thermal histories of increasing complexity.
#03Nov 4, 2026
cs.LG
Template Gap Reconstruction for Shell Output Simulation with Small Language Models
Jarrod Ragsdale, Rajendra Boppana
Small language models offer a compact basis for shell simulation without executing submitted commands, but full-output decoding requires them to predict recurring utility structure alongside content that varies across executions. We introduce template gap reconstruction (TGR), which supplies reusable output literals interspersed with sentinels to be interleaved with autoregressively generated gaps. A template selector chooses which template to be reconstructed, with the empty template retaining full-output decoding. We construct a template bank from 18.7 million outputs collected across heterogeneous execution environments and train a template selector and five reconstruction models initialized from various small language model checkpoints on a target environment excluded from bank construction. Evaluation demonstrates that TGR improves output edit similarity (O-ES) over full-output decoding (FOD) when the optimal template covers more than 25\% of the template, while performing similarly for lower-coverage outputs. Additionally, TGR outperforms FOD for shorter gap sequences, with O-ES values of 0.964 and 0.812, respectively, while maintaining similar performance for longer sequences. TGR reduces the number of tokens generated by 26.3--38.3\% across used tokenizer families. These results support using a reusable output structure as a practical design choice for small shell simulators, improving response fidelity and shortening generation targets while keeping template selection and residual prediction central to response quality.
#04Nov 4, 2026
cond-mat.mtrl-sci
Evolutionary Design of Interpretable Spatial Descriptors for Structure-Property Relationship Discovery
Aditya Raghavan, Sergei V Kalinin
Structure property prediction is a classical task in machine learning, ranging from molecular activity and materials properties to local functional responses measured in microscopy. For image-based regression, two choices define the information available to the predictor: the size of the image neighborhood and the spatial resolution retained within it. A small neighborhood can omit relevant surrounding structure, whereas a large, finely sampled neighborhood can introduce redundant or irrelevant information. Here, we develop a framework for constructing spatial descriptors for prediction of local spectra and hysteresis loops. We benchmark regression models, use SHAP maps to examine their spatial attribution, and explore the effect of the patch size and compression to establish the relationship between predictive accuracy and descriptor dimensionality. We then use a genetic algorithm to optimize spatial partitions and the assignment of mean, minimum, and maximum pooling operations. Each retained region contributes an explicit measurement of the image, allowing the search to balance prediction error against the number of descriptor values. Cartesian and polar constructions provide complementary ways to organize this information. The resulting descriptors make it possible to examine where spatial detail is needed, where regional summaries are sufficient, and how these choices depend on the predictor and the measured response. The same approach can be used for molecules and solids once the genetic algorithm rules for these are established.
#05Nov 4, 2026
cs.LG
Navigating Disagreement Among Criteria for Evaluating Explanation Faithfulness
Grant Shanklin, Jiří Němeček, Asia Biega
Faithfulness requires that algorithmic explanations accurately reflect the model's behavior. Yet existing operationalizations of faithfulness can disagree about whether the same explanation is faithful, leaving developers and auditors to choose among conflicting evaluations. In this paper, we investigate disagreement among evaluation criteria and offer a practical path forward for evaluating explanation faithfulness. We first identify how operationalizations of faithfulness differ. We introduce a faithfulness functional that locates their disagreements in what an explanation claims about the model, which comparisons bear on that claim, and how agreement across those comparisons should be aggregated, and we reconstruct existing evaluation criteria within it. We argue these reconstructions support understanding faithfulness as a common though incompletely specified relation between the model and explanation, so the differences reflect choices left open by the general requirement. Justifying an operationalization then comes down to justifying these choices, which, on our view, draws on explanatory, institutional, and normative considerations. We support this argument with a case study of adverse action notices, reconstructing the evaluation implicit in an industry-proposed procedure and identifying which of its choices the setting justifies and which remain open. Our work gives auditors and practitioners a way to navigate disagreeing evaluations of faithfulness. It also explains why the literature should expect multiple operationalizations, while showing how concrete settings can narrow the choice among them. More broadly, our analysis shows how a shared requirement of faithfulness can support contextually justified evaluations despite disagreement among existing metrics.