We discuss the challenges and propose research directions for using AI to revolutionize the development of high-performance computing (HPC) software. AI technologies, in particular large language models, have transformed every aspect of software development. For its part, HPC software is recognized as a highly specialized scientific field of its own. We discuss the challenges associated with leveraging state-of-the-art AI technologies to develop such a unique and niche class of software and outline our research directions in the two US Department of Energy--funded projects for advancing HPC Software via AI: Ellora and Durban.

Deep neural networks (DNNs) and Kolmogorov-Arnold networks (KANs) are popular methods for function approximation due to their flexibility and expressivity. However, they typically require a large number of trainable parameters to produce a suitable approximation. Beyond making the resulting network less transparent, overparameterization creates a large optimization space, likely producing local minima in training that have quite different generalization errors. In this case, network initialization can have an outsize impact on the model's out-of-sample accuracy. For these reasons, we propose shallow universal polynomial networks (SUPNs). These networks replace all but the last hidden layer with a single layer of polynomials with learnable coefficients, leveraging the strengths of DNNs and polynomials to achieve sufficient expressivity with far fewer parameters. We prove that SUPNs converge at the same rate as the best polynomial approximation of the same degree, and we derive explicit formulas for quasi-optimal SUPN parameters. We complement theory with an extensive suite of numerical experiments involving SUPNs, DNNs, KANs, and polynomial projection in one, two, and ten dimensions, consisting of over 13,000 trained models. On the target functions we numerically studied, for a given number of trainable parameters, the approximation error and variability are often lower for SUPNs than for DNNs and KANs by an order of magnitude. In our examples, SUPNs even outperform polynomial projection on non-smooth functions.

Higher-order networks, naturally described as hypergraphs, are essential for modeling real-world systems involving interactions among three or more entities. Stochastic block models offer a principled framework for characterizing mesoscale organization, yet their extension to hypergraphs involves a trade-off between expressive power and computational complexity. A recent simplification, a single-order model, mitigates this complexity by assuming a single affinity pattern governs interactions of all orders. This universal assumption, however, may overlook order-dependent structural details. Here, we propose a framework that relaxes this assumption by introducing a multi-order block structure, in which different affinity patterns govern distinct subsets of interaction orders. Our framework is based on a multi-order stochastic block model and searches for the optimal partition of the set of interaction orders that maximizes out-of-sample hyperlink prediction performance. Analyzing a diverse range of real-world networks, we find that multi-order block structures are prevalent. Accounting for them not only yields better predictive performance over the single-order model but also uncovers sharper, more interpretable mesoscale organization. Our findings reveal that order-dependent mechanisms are a key feature of the mesoscale organization of real-world higher-order networks.

Deepfake (DF) audio detectors still struggle to generalize to out of distribution inputs. A central reason is spectral bias, the tendency of neural networks to learn low-frequency structure before high-frequency (HF) details, which both causes DF generators to leave HF artifacts and leaves those same artifacts under-exploited by common detectors. To address this gap, we propose Spectral-cONtrastive Audio Residuals (SONAR), a frequency-guided framework that explicitly disentangles an audio signal into complementary representations. An XLSR encoder captures the dominant low-frequency content, while the same cloned path, preceded by learnable SRM, value-constrained high-pass filters, distills faint HF residuals. Frequency cross-attention reunites the two views for long-and short-range frequency dependencies, and a frequency-aware Jensen-Shannon contrastive loss pulls real content-noise pairs together while pushing fake embeddings apart, accelerating optimization and sharpening decision boundaries. By elevating faint high-frequency residuals to first-class learning signals, SONAR unveils a fully data-driven, frequency-guided contrastive framework that splits the latent space into two disjoint manifolds: natural-HF for genuine audio and distorted-HF for synthetic audio, thereby sharpening decision boundaries. Because the scheme operates purely at the representation level, it is architecture-agnostic and, in future work, can be seamlessly integrated into any model or modality where subtle high-frequency cues are decisive. Generative AI now enables the creation of photorealistic images, video, and speech. In 2024, political deepfakes flooded social media during global elections, while voice-cloning scams caused multimillion-dollar losses, including a 25M$ transfer [1, 2].

Understanding how chemical perturbations propagate through biological systems is essential for robust molecular property prediction. While most existing methods focus on chemical structures alone, recent advances highlight the crucial role of cellular responses such as morphology and gene expression in shaping drug effects. However, current cell-aware approaches face two key limitations: (1) modality incompleteness in external biological data, and (2) insufficient modeling of hierarchical dependencies across molecular, cellular, and genomic levels. We propose CHMR (Cell-aware Hierarchical Multi-modal Representations), a robust framework that jointly models local-global dependencies between molecules and cellular responses and captures latent biological hierarchies via a novel tree-structured vector quantization module. Evaluated on nine public benchmarks spanning 728 tasks, CHMR outperforms state-of-the-art baselines, yielding average improvements of 3.6% on classification and 17.2% on regression tasks. These results demonstrate the advantage of hierarchy-aware, multimodal learning for reliable and biologically grounded molecular representations, offering a generalizable framework for integrative biomedical modeling. The code is in https://github.com/limengran98/CHMR.

In low-resource languages like Burmese, classification tasks often fine-tune only the final classification layer, keeping pre-trained encoder weights frozen. While Multi-Layer Perceptrons (MLPs) are commonly used, their fixed non-linearity can limit expressiveness and increase computational cost. This work explores Kolmogorov-Arnold Networks (KANs) as alternative classification heads, evaluating Fourier-based FourierKAN, Spline-based EfficientKAN, and Grid-based FasterKAN-across diverse embeddings including TF-IDF, fastText, and multilingual transformers (mBERT, Distil-mBERT). Experimental results show that KAN-based heads are competitive with or superior to MLPs. EfficientKAN with fastText achieved the highest F1-score (0.928), while FasterKAN offered the best trade-off between speed and accuracy. On transformer embeddings, EfficientKAN matched or slightly outperformed MLPs with mBERT (0.917 F1). These findings highlight KANs as expressive, efficient alternatives to MLPs for low-resource language classification.

Climate change has intensified the frequency and severity of wildfires, making rapid and accurate prediction of fire spread essential for effective mitigation and response. Physics-based simulators such as FARSITE offer high-fidelity predictions but are computationally intensive, limiting their applicability in real-time decision-making, while existing deep learning models often yield overly smooth predictions that fail to capture the complex, nonlinear dynamics of wildfire propagation. This study proposes an autoregressive conditional generative adversarial network (CGAN) for probabilistic wildfire spread prediction. By formulating the prediction task as an autoregressive problem, the model learns sequential state transitions, ensuring long-term prediction stability. Experimental results demonstrate that the proposed CGAN-based model outperforms conventional deep learning models in both overall predictive accuracy and boundary delineation of fire perimeters. These results demonstrate that adversarial learning allows the model to capture the strong nonlinearity and uncertainty of wildfire spread, instead of simply fitting the pixel average. Furthermore, the autoregressive framework facilitates systematic temporal forecasting of wildfire evolution. The proposed CGAN-based autoregressive framework enhances both the accuracy and physical interpretability of wildfire spread prediction, offering a promising foundation for time-sensitive response and evacuation planning.

Multimodal large reasoning models (MLRMs) are increasingly deployed for vision-language tasks that produce explicit intermediate rationales. However, reasoning traces can contain unsafe content even when the final answer is non-harmful, creating deployment risks. Existing multimodal safety guards primarily evaluate only the input question and the final answer, neglecting the intermediate reasoning process. This oversight allows undetected harm, such as biased inferences or policy-violating use of visual context, to emerge during reasoning. We introduce GuardTrace-VL, a vision-aware safety auditor that monitors the full Question-Thinking-Answer (QTA) pipeline via joint image-text analysis, enabling detection of unsafe content as it emerges in the reasoning stage. To support training and evaluation, we construct the GuardTrace dataset, which is generated through diverse prompting strategies and refined via a MLRM- and human-based voting and verification pipeline. Furthermore, we propose a three-stage progressive training scheme combined with the data refinement process, enabling the model to learn nuanced and context-dependent safety preferences according to different risk levels. On our proposed test set covering both in-domain and out-of-domain scenarios, GuardTrace-VL model achieves an F1 score of 93.1% on unsafe reasoning detection tasks, representing a 13.5% improvement in F1 score compared to the previous strongest multimodal safety defense methods. The codes will be made publicly available.

The home space for optimal control is a Sobolev space. The home space for pseudospectral theory is also a Sobolev space. It thus seems natural to combine pseudospectral theory with optimal control theory and construct ``pseudospectral optimal control theory,'' a term coined by Ross. In this paper, we review key theoretical results in pseudospectral optimal control that have proven to be critical for a successful flight. Implementation details of flight demonstrations onboard NASA spacecraft are discussed along with emerging trends and techniques in both theory and practice. The 2011 launch of pseudospectral optimal control in embedded platforms is changing the way in which we see solutions to challenging control problems in aerospace and autonomous systems.

We develop a data-driven approach for runtime safety monitoring in flight testing, where pilots perform maneuvers on aircraft with uncertain parameters. Because safety violations can arise unexpectedly as a result of these uncertainties, pilots need clear, preemptive criteria to abort the maneuver in advance of safety violation. To solve this problem, we use offline stochastic trajectory simulation to learn a calibrated statistical model of the short-term safety risk facing pilots. We use flight testing as a motivating example for data-driven learning/monitoring of safety due to its inherent safety risk, uncertainty, and human-interaction. However, our approach consists of three broadly-applicable components: a model to predict future state from recent observations, a nearest neighbor model to classify the safety of the predicted state, and classifier calibration via conformal prediction. We evaluate our method on a flight dynamics model with uncertain parameters, demonstrating its ability to reliably identify unsafe scenarios, match theoretical guarantees, and outperform baseline approaches in preemptive classification of risk.