Large language models frequently generate confident but incorrect outputs, requiring formal uncertainty quantification with abstention guarantees. We develop information-lift certificates that compare model probabilities to a skeleton baseline, accumulating evidence into sub-gamma PAC-Bayes bounds valid under heavy-tailed distributions. Across eight datasets, our method achieves 77.2\% coverage at 2\% risk, outperforming recent 2023-2024 baselines by 8.6-15.1 percentage points, while blocking 96\% of critical errors in high-stakes scenarios vs 18-31\% for entropy methods. Limitations include skeleton dependence and frequency-only (not severity-aware) risk control, though performance degrades gracefully under corruption.

As large language models (LLMs) achieve strong performance on traditional benchmarks, there is an urgent need for more challenging evaluation frameworks that probe deeper aspects of semantic understanding. We introduce SAGE (Semantic Alignment & Generalization Evaluation), a rigorous benchmark designed to assess both embedding models and similarity metrics across five categories: Human Preference Alignment, Transformation Robustness, Information Sensitivity, Clustering Performance, and Retrieval Robustness. Unlike existing benchmarks that focus on isolated capabilities, SAGE evaluates semantic understanding through adversarial conditions, noisy transformations, and nuanced human judgment tasks across 30+ datasets. Our comprehensive evaluation of 9 embedding models and classical metrics reveals significant performance gaps, with no single approach excelling across all dimensions. For instance, while state-of-the-art embedding models like OpenAI's text-embedding-3-large dominate in aligning with human preferences (0.682 vs. 0.591 for the best classical metric), they are significantly outperformed by classical metrics on information sensitivity tasks, where Jaccard Similarity achieves a score of 0.905 compared to the top embedding score of 0.794. SAGE further uncovers critical trade-offs: OpenAI's text-embedding-3-small achieves the highest clustering performance (0.483) but demonstrates extreme brittleness with the lowest robustness score (0.011). SAGE exposes critical limitations in current semantic understanding capabilities and provides a more realistic assessment of model robustness for real-world deployment.

Air pollution, a pressing global problem, threatens public health, environmental sustainability, and climate stability. Achieving accurate and scalable forecasting across spatially distributed monitoring stations is challenging due to intricate multi-pollutant interactions, evolving meteorological conditions, and region specific spatial heterogeneity. To address this challenge, we propose AirPCM, a novel deep spatiotemporal forecasting model that integrates multi-region, multi-pollutant dynamics with explicit meteorology-pollutant causality modeling. Unlike existing methods limited to single pollutants or localized regions, AirPCM employs a unified architecture to jointly capture cross-station spatial correlations, temporal auto-correlations, and meteorology-pollutant dynamic causality. This empowers fine-grained, interpretable multi-pollutant forecasting across varying geographic and temporal scales, including sudden pollution episodes. Extensive evaluations on multi-scale real-world datasets demonstrate that AirPCM consistently surpasses state-of-the-art baselines in both predictive accuracy and generalization capability. Moreover, the long-term forecasting capability of AirPCM provides actionable insights into future air quality trends and potential high-risk windows, offering timely support for evidence-based environmental governance and carbon mitigation planning.

Phase-field models of liquid metal dealloying (LMD) can resolve rich microstructural dynamics but become intractable for large domains or long time horizons. We present a conditionally parameterized, fully convolutional U-Net surrogate that generalizes far beyond its training window in both space and time. The design integrates convolutional self-attention and physics-aware padding, while parameter conditioning enables variable time-step skipping and adaptation to diverse alloy systems. Although trained only on short, small-scale simulations, the surrogate exploits the translational invariance of convolutions to extend predictions to much longer horizons than traditional solvers. It accurately reproduces key LMD physics, with relative errors typically under 5% within the training regime and below 10% when extrapolating to larger domains and later times. The method accelerates computations by up to 16,000 times, cutting weeks of simulation down to seconds, and marks an early step toward scalable, high-fidelity extrapolation of LMD phase-field models.

In this work, we develop machine learning (ML) based strategies to predict resources (costs) required for massively parallel chemistry computations, such as coupled-cluster methods, to guide application users before they commit to running expensive experiments on a supercomputer. By predicting application execution time, we determine the optimal runtime parameter values such as number of nodes and tile sizes. Two key questions of interest to users are addressed. The first is the shortest-time question, where the user is interested in knowing the parameter configurations (number of nodes and tile sizes) to achieve the shortest execution time for a given problem size and a target supercomputer. The second is the cheapest-run question in which the user is interested in minimizing resource usage, i.e., finding the number of nodes and tile size that minimizes the number of node-hours for a given problem size. We evaluate a rich family of ML models and strategies, developed based on the collections of runtime parameter values for the CCSD (Coupled Cluster with Singles and Doubles) application executed on the Department of Energy (DOE) Frontier and Aurora supercomputers. Our experiments show that when predicting the total execution time of a CCSD iteration, a Gradient Boosting (GB) ML model achieves a Mean Absolute Percentage Error (MAPE) of 0.023 and 0.073 for Aurora and Frontier, respectively. In the case where it is expensive to run experiments just to collect data points, we show that active learning can achieve a MAPE of about 0.2 with just around 450 experiments collected from Aurora and Frontier.

Predicting molecular properties is a critical component of drug discovery. Recent advances in deep learning--particularly Graph Neural Networks (GNNs)--have enabled end-to-end learning from molecular structures, reducing reliance on manual feature engineering. However, while GNNs and self-supervised learning approaches have advanced molecular property prediction (MPP), the integration of human prior knowledge remains indispensable, as evidenced by recent methods that leverage large language models (LLMs) for knowledge extraction. Despite their strengths, LLMs are constrained by knowledge gaps and hallucinations, particularly for less-studied molecular properties. In this work, we propose a novel framework that, for the first time, integrates knowledge extracted from LLMs with structural features derived from pre-trained molecular models to enhance MPP . Our approach prompts LLMs to generate both domain-relevant knowledge and executable code for molecular vectorization, producing knowledge-based features that are subsequently fused with structural representations. We employ three state-of-the-art LLMs--GPT -4o, GPT -4.1, and DeepSeek-R1--for knowledge extraction. Extensive experiments demonstrate that our integrated method outperforms existing approaches, confirming that the combination of LLM-derived knowledge and structural information provides a robust and effective solution for MPP .

Traditional clustering techniques often rely solely on similarity in the input data, limiting their ability to capture structural or semantic constraints that are critical in many domains. We introduce the Domain Aware Rule Triggered Variational Autoencoder (DARTVAE), a rule guided multimodal clustering framework that incorporates domain specific constraints directly into the representation learning process. DARTVAE extends the VAE architecture by embedding explicit rules, semantic representations, and data driven features into a unified latent space, while enforcing constraint compliance through rule consistency and violation penalties in the loss function. Unlike conventional clustering methods that rely only on visual similarity or apply rules as post hoc filters, DARTVAE treats rules as first class learning signals. The rules are generated by LLMs, structured into knowledge graphs, and enforced through a loss function combining reconstruction, KL divergence, consistency, and violation penalties. Experiments on aircraft and automotive datasets demonstrate that rule guided clustering produces more operationally meaningful and interpretable clusters for example, isolating UAVs, unifying stealth aircraft, or separating SUVs from sedans while improving traditional clustering metrics. However, the framework faces challenges: LLM generated rules may hallucinate or conflict, excessive rules risk overfitting, and scaling to complex domains increases computational and consistency difficulties. By combining rule encodings with learned representations, DARTVAE achieves more meaningful and consistent clustering outcomes than purely data driven models, highlighting the utility of constraint guided multimodal clustering for complex, knowledge intensive settings.

Atmospheric ozone is a crucial absorber of solar radiation and an important greenhouse gas. However, most climate models participating in the Coupled Model Intercomparison Project (CMIP) still lack an interactive representation of ozone due to the high computational costs of atmospheric chemistry schemes. Here, we introduce a machine learning parameterization (mloz) to interactively model daily ozone variability and trends across the troposphere and stratosphere in standard climate sensitivity simulations, including two-way interactions of ozone with the Quasi-Biennial Oscillation. We demonstrate its high fidelity on decadal timescales and its flexible use online across two different climate models -- the UK Earth System Model (UKESM) and the German ICOsahedral Nonhydrostatic (ICON) model. With atmospheric temperature profile information as the only input, mloz produces stable ozone predictions around 31 times faster than the chemistry scheme in UKESM, contributing less than 4 percent of the respective total climate model runtimes. In particular, we also demonstrate its transferability to different climate models without chemistry schemes by transferring the parameterization from UKESM to ICON. This highlights the potential for widespread adoption in CMIP-level climate models that lack interactive chemistry for future climate change assessments, particularly when focusing on climate sensitivity simulations, where ozone trends and variability are known to significantly modulate atmospheric feedback processes.

Democracies rely on opposition and dissent to function, but in emerging democracies, freedom of speech is often restricted. This effect intensifies during regional conflicts. This study examines how the India-Pakistan conflict of May 2025 influenced Pakistani media coverage. Analyzing approximately 2,600 news articles from three major newspapers using a large language model (LLM), the study found that war-related reporting significantly overshadowed coverage of political opposition and dissent. These findings highlight how conflict can marginalize democratic discourse, reinforcing the need to safeguard press freedom in volatile regions.

We investigate strategic deception in large language models using two complementary testbeds: Secret Agenda (across 38 models) and Insider Trading compliance (via SAE architectures). Secret Agenda reliably induced lying when deception advantaged goal achievement across all model families. Analysis revealed that autolabeled SAE features for "deception" rarely activated during strategic dishonesty, and feature steering experiments across 100+ deception-related features failed to prevent lying. Conversely, insider trading analysis using unlabeled SAE activations separated deceptive versus compliant responses through discriminative patterns in heatmaps and t-SNE visualizations. These findings suggest autolabel-driven interpretability approaches fail to detect or control behavioral deception, while aggregate unlabeled activations provide population-level structure for risk assessment. Results span Llama 8B/70B SAE implementations and GemmaScope under resource constraints, representing preliminary findings that motivate larger studies on feature discovery, labeling methodology, and causal interventions in realistic deception contexts.