Existing methods for evaluating graph generative models primarily rely on Maximum Mean Discrepancy (MMD) metrics based on graph descriptors. While these metrics can rank generative models, they do not provide an absolute measure of performance. Their values are also highly sensitive to extrinsic parameters, namely kernel and descriptor parametrization, making them incomparable across different graph descriptors. We introduce PolyGraph Discrepancy (PGD), a new evaluation framework that addresses these limitations. It approximates the Jensen-Shannon distance of graph distributions by fitting binary classifiers to distinguish between real and generated graphs, featurized by these descriptors. The data log-likelihood of these classifiers approximates a variational lower bound on the JS distance between the two distributions. Resulting metrics are constrained to the unit interval [0,1] and are comparable across different graph descriptors. We further derive a theoretically grounded summary metric that combines these individual metrics to provide a maximally tight lower bound on the distance for the given descriptors. Thorough experiments demonstrate that PGD provides a more robust and insightful evaluation compared to MMD metrics. The PolyGraph framework for benchmarking graph generative models is made publicly available at https://github.com/BorgwardtLab/polygraph-benchmark.

Gradient-based methods are the primary approach for training ne ural networks. In recent years, research in learning theory has shown that neural networks can efficiently lea rn various data classes using empirical risk minimization (ERM) methods. In many real-world settings, data a rrive sequentially in a non-stationary manner, requiring the learner to maintain performance on past tas ks while acquiring new capabilities. In such cases, a learning model must be continually learnable, meaning it should retain previously acquired knowledge when trained on new tasks. On the other hand, various le arning systems, including deep learning architectures, can be prone to catastrophic forgetting, that is, updating a model on new data causes a dramatic drop in performance on previously learned tasks [ McCloskey and Cohen, 1989, Goodfellow et al., 2013 ]. The goal of continual (lifelong) learning is to develop models and methods that, even without retraining on old data, experience minimal forgetting when incorporating new inform ation. Despite deep learning's ubiquity, characterizing the power and limitat ions of neural networks is still an ongoing research direction. While several recent works aim to unde rstand the power of gradient descent (GD) for training neural networks with stylized data distributions, these works are still limited to single-task scenarios (for some examples see [ Du et al., 2019, Bartlett et al., 2021, Abbe et al., 2022 ]).

Large language models have achieved impressive performance across diverse tasks. However, their tendency to produce overconfident and factually incorrect outputs, known as hallucinations, poses risks in real world applications. Conformal prediction provides finite-sample, distribution-free coverage guarantees, but standard conformal prediction breaks down under domain shift, often leading to under-coverage and unreliable prediction sets. We propose a new framework called Domain-Shift-Aware Conformal Prediction (DS-CP). Our framework adapts conformal prediction to large language models under domain shift, by systematically reweighting calibration samples based on their proximity to the test prompt, thereby preserving validity while enhancing adaptivity. Our theoretical analysis and experiments on the MMLU benchmark demonstrate that the proposed method delivers more reliable coverage than standard conformal prediction, especially under substantial distribution shifts, while maintaining efficiency. This provides a practical step toward trustworthy uncertainty quantification for large language models in real-world deployment.

For the signed graph associated to a deep neural network, one can compute the frustration level, i.e., test how close or distant the graph is to structural balance. For all the pretrained deep convolutional neural networks we consider, we find that the frustration is always less than expected from null models. From a statistical physics point of view, and in particular in reference to an Ising spin glass model, the reduced frustration indicates that the amount of disorder encoded in the network is less than in the null models. From a functional point of view, low frustration (i.e., proximity to structural balance) means that the function representing the network behaves near-monotonically, i.e., more similarly to a monotone function than in the null models. Evidence of near-monotonic behavior along the partial order determined by frustration is observed for all networks we consider. This confirms that the class of deep convolutional neural networks tends to have a more ordered behavior than expected from null models, and suggests a novel form of implicit regularization.

Arterial aneurysm (Fig.1) is a bulb-shape local expansion of human arteries, the rupture of which is a leading cause of morbidity and mortality in US. Therefore, the prediction of arterial aneurysm rupture is of great significance for aneurysm management and treatment selection. The prediction of aneurysm rupture depends on the analysis of the time series of aneurysm growth history. However, due to the long time scale of aneurysm growth, the time series of aneurysm growth is not always accessible. We here proposed a method to reconstruct the aneurysm growth time series directly from patient parameters. The prediction is based on data pairs of [patient parameters, patient aneurysm growth time history]. To obtain the mapping from patient parameters to patient aneurysm growth time history, we first apply autoencoder to obtain a compact representation of the time series for each patient. Then a mapping is learned from patient parameters to the corresponding compact representation of time series via a five-layer neural network. Moving average and convolutional output layer are implemented to explicitly taking account the time dependency of the time series. Apart from that, we also propose to use prior knowledge about the mechanism of aneurysm growth to improve the time series reconstruction results. The prior physics-based knowledge is incorporated as constraints for the optimization problem associated with autoencoder. The model can handle both algebraic and differential constraints. Our results show that including physical model information about the data will not significantly improve the time series reconstruction results if the training data is error-free. However, in the case of training data with noise and bias error, incorporating physical model constraints can significantly improve the predicted time series.

Early and accurate diagnosis of Alzheimer Disease is critical for effective clinical intervention, particularly in distinguishing it from Mild Cognitive Impairment, a prodromal stage marked by subtle structural changes. In this study, we propose a hybrid deep learning ensemble framework for Alzheimer Disease classification using structural magnetic resonance imaging. Gray and white matter slices are used as inputs to three pretrained convolutional neural networks such as ResNet50, NASNet, and MobileNet, each fine tuned through an end to end process. To further enhance performance, we incorporate a stacked ensemble learning strategy with a meta learner and weighted averaging to optimally combine the base models. Evaluated on the Alzheimer Disease Neuroimaging Initiative dataset, the proposed method achieves state of the art accuracy of 99.21% for Alzheimer Disease vs. Mild Cognitive Impairment and 91.0% for Mild Cognitive Impairment vs. Normal Controls, outperforming conventional transfer learning and baseline ensemble methods. To improve interpretability in image based diagnostics, we integrate Explainable AI techniques by Gradient weighted Class Activation, which generates heatmaps and attribution maps that highlight critical regions in gray and white matter slices, revealing structural biomarkers that influence model decisions. These results highlight the frameworks potential for robust and scalable clinical decision support in neurodegenerative disease diagnostics.

When are multi-agent LLM systems merely a collection of individual agents versus an integrated collective with higher-order structure? We introduce an information-theoretic framework to test -- in a purely data-driven way -- whether multi-agent systems show signs of higher-order structure. This information decomposition lets us measure whether dynamical emergence is present in multi-agent LLM systems, localize it, and distinguish spurious temporal coupling from performance-relevant cross-agent synergy. We implement both a practical criterion and an emergence capacity criterion operationalized as partial information decomposition of time-delayed mutual information (TDMI). We apply our framework to experiments using a simple guessing game without direct agent communication and only minimal group-level feedback with three randomized interventions. Groups in the control condition exhibit strong temporal synergy but only little coordinated alignment across agents. Assigning a persona to each agent introduces stable identity-linked differentiation. Combining personas with an instruction to ``think about what other agents might do'' shows identity-linked differentiation and goal-directed complementarity across agents. Taken together, our framework establishes that multi-agent LLM systems can be steered with prompt design from mere aggregates to higher-order collectives. Our results are robust across emergence measures and entropy estimators, and not explained by coordination-free baselines or temporal dynamics alone. Without attributing human-like cognition to the agents, the patterns of interaction we observe mirror well-established principles of collective intelligence in human groups: effective performance requires both alignment on shared objectives and complementary contributions across members.

The widespread application of Large Language Models (LLMs) imposes increasing demands on safety, such as reducing harmful content and fake information, and avoiding certain forbidden tokens due to rules and laws. While there have been several recent works studying safe alignment of LLMs, these works either require the training of reward and cost models and incur high memory and computational costs, or need prior knowledge about the optimal solution. Motivated by this fact, we study the problem of constrained alignment in LLMs, i.e., maximizing the output reward while restricting the cost due to potentially unsafe content to stay below a threshold. For this problem, we propose a novel primal-dual DPO approach, which first trains a model using standard DPO on reward preference data to provide reward information, and then adopts a rearranged Lagrangian DPO objective utilizing the provided reward information to fine-tune LLMs on cost preference data. Our approach significantly reduces memory and computational costs, and does not require extra prior knowledge. Moreover, we establish rigorous theoretical guarantees on the suboptimality and constraint violation of the output policy. We also extend our approach to an online data setting by incorporating exploration bonuses, which enables our approach to explore uncovered prompt-response space, and then provide theoretical results that get rid of the dependence on preference data coverage. Experimental results on the widely-used preference dataset PKU-SafeRLHF demonstrate the effectiveness of our approach.

Owing to their reasoning capabilities, large language models (LLMs) have been evaluated on planning tasks described in natural language. However, LLMs have largely been tested on planning domains without constraints. In order to deploy them in real-world settings where adherence to constraints, in particular safety constraints, is critical, we need to evaluate their performance on constrained planning tasks. We introduce LexiCon -- a natural language-based (Lexi) constrained (Con) planning benchmark, consisting of a suite of environments, that can be used to evaluate the planning capabilities of LLMs in a principled fashion. The core idea behind LexiCon is to take existing planning environments and impose temporal constraints on the states. These constrained problems are then translated into natural language and given to an LLM to solve. A key feature of LexiCon is its extensibility. That is, the set of supported environments can be extended with new (unconstrained) environment generators, for which temporal constraints are constructed automatically. This renders LexiCon future-proof: the hardness of the generated planning problems can be increased as the planning capabilities of LLMs improve. Our experiments reveal that the performance of state-of-the-art LLMs, including reasoning models like GPT-5, o3, and R1, deteriorates as the degree of constrainedness of the planning tasks increases.