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.

Remote sensing change captioning is an emerging and popular research task that aims to describe, in natural language, the content of interest that has changed between two remote sensing images captured at different times. Existing methods typically employ CNNs/Transformers to extract visual representations from the given images or incorporate auxiliary tasks to enhance the final results, with weak region awareness and limited temporal alignment. To address these issues, this paper explores the use of the SAM (Segment Anything Model) foundation model to extract region-level representations and inject region-of-interest knowledge into the captioning framework. Specifically, we employ a CNN/Transformer model to extract global-level vision features, leverage the SAM foundation model to delineate semantic- and motion-level change regions, and utilize a specially constructed knowledge graph to provide information about objects of interest. These heterogeneous sources of information are then fused via cross-attention, and a Transformer decoder is used to generate the final natural language description of the observed changes. Extensive experimental results demonstrate that our method achieves state-of-the-art performance across multiple widely used benchmark datasets. The source code of this paper will be released on https://github.com/Event-AHU/SAM_ChangeCaptioning

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.

Abstract--Score-based generative models (SGMs) have demonstrated unparalleled sampling quality and diversity in numerous fields, such as image generation, voice synthesis, and tabular data synthesis, etc. Inspired by those outstanding results, we apply SGMs to synthesize time-series by learning its conditional score function. T o this end, we present a conditional score network for time-series synthesis, deriving a denoising score matching loss tailored for our purposes. In particular, our presented denoising score matching loss is the conditional denoising score matching loss for time-series synthesis. In addition, our framework is such flexible that both regular and irregular time-series can be synthesized with minimal changes to our model design. Finally, we obtain exceptional synthesis performance on various time-series datasets, achieving state-of-the-art sampling diversity and quality. Time-series frequently occurs in our daily lives, e.g., stock data, climate data, and so on. Especially, time-series forecasting and classification are popular research topics in the field of machine learning [1], [2]. In many cases, however, time-series samples are incomplete and/or the number of samples is insufficient, in which case training machine learning models cannot be fulfilled in a robust way. To overcome the limitation, time-series synthesis has been studied actively recently [3], [4]. These synthesis models have been designed in various ways, including variational autoencoders (V AEs) and generative adversarial networks (GANs) [5]-[7].

Thermoelectrics (TEs) are promising candidates for energy harvesting with performance quantified by figure of merit, $ZT$. To accelerate the discovery of high-$ZT$ materials, efforts have focused on identifying compounds with low thermal conductivity $κ$. Using a curated dataset of 71,913 entries, we show that high-$ZT$ materials reside not only in the low-$κ$ regime but also cluster near a lattice-to-total thermal conductivity ratio ($κ_\mathrm{L}/κ$) of approximately 0.5, consistent with the phonon-glass electron-crystal design concept. Building on this insight, we construct a framework consisting of two machine learning models for the lattice and electronic components of thermal conductivity that jointly provide both $κ$ and $κ_\mathrm{L}/κ$ for screening and guiding the optimization of TE materials. Among 104,567 compounds screened, our models identify 2,522 ultralow-$κ$ candidates. Follow-up case studies demonstrate that this framework can reliably provide optimization strategies by suggesting new dopants and alloys that shift pristine materials toward the $κ_\mathrm{L}/κ$ approaching 0.5 regime. Ultimately, by integrating rapid screening with PGEC-guided optimization, our data-driven framework effectively bridges the critical gap between materials discovery and performance enhancement.

Open-V ocabulary Object Detection (OVOD) aims to enable detectors to generalize across categories by leveraging semantic information. Although existing methods are pre-trained on large vision-language datasets, their inference is still limited to fixed category names, creating a gap between multimodal training and unimodal inference. Previous work has shown that improving textual representation can significantly enhance OVOD performance, indicating that the textual space is still underexplored. T o this end, we propose OVOD-Agent, which transforms passive category matching into proactive visual reasoning and self-evolving detection. Inspired by the Chain-of-Thought (CoT) paradigm, OVOD-Agent extends the textual optimization process into an interpretable Visual-CoT with explicit actions. OVOD's lightweight nature makes LLM-based management unsuitable; instead, we model visual context transitions as a W eakly Markovian Decision Process (w-MDP) over eight state spaces, which naturally represents the agent's state, memory, and interaction dynamics. A Bandit module generates exploration signals under limited supervision, helping the agent focus on uncertain regions and adapt its detection policy. W e further integrate Markov transition matrices with Bandit trajectories for self-supervised Reward Model (RM) optimization, forming a closed loop from Bandit exploration to RM learning. Experiments on COCO and LVIS show that OVOD-Agent provides consistent improvements across OVOD backbones, particularly on rare categories, confirming the effectiveness of the proposed framework.

Evolutionary program synthesis systems such as AlphaEvolve, OpenEvolve, and ShinkaEvolve offer a new approach to AI-assisted mathematical discovery. These systems utilize teams of large language models (LLMs) to generate candidate solutions to a problem as human readable code. These candidate solutions are then 'evolved' with the goal of improving them beyond what an LLM can produce in a single shot. While existing mathematical applications have mostly focused on problems of establishing bounds (e.g., sphere packing), the program synthesis approach is well suited to any problem where the solution takes the form of an explicit construction. With this in mind, in this paper we explore the use of OpenEvolve for combinatorial bijection discovery. We describe the results of applying OpenEvolve to three bijection construction problems involving Dyck paths, two of which are known and one of which is open. We find that while systems like OpenEvolve show promise as a valuable tool for combinatorialists, the problem of finding novel, research-level bijections remains a challenging task for current frontier systems, reinforcing the need for human mathematicians in the loop. We describe some lessons learned for others in the field interested in exploring the use of these systems.

Efficiency and reliability are both crucial for energy management, especially in multi-microgrid systems (MMSs) integrating intermittent and distributed renewable energy sources. This study investigates an economic and reliable energy management problem in MMSs under a distributed scheme, where each microgrid independently updates its energy management policy in a decentralized manner to optimize the long-term system performance collaboratively. We introduce the mean and variance of the exchange power between the MMS and the main grid as indicators for the economic performance and reliability of the system. Accordingly, we formulate the energy management problem as a mean-variance team stochastic game (MV-TSG), where conventional methods based on the maximization of expected cumulative rewards are unsuitable for variance metrics. To solve MV-TSGs, we propose a fully distributed independent policy gradient algorithm, with rigorous convergence analysis, for scenarios with known model parameters. For large-scale scenarios with unknown model parameters, we further develop a deep reinforcement learning algorithm based on independent policy gradients, enabling data-driven policy optimization. Numerical experiments in two scenarios validate the effectiveness of the proposed methods. Our approaches fully leverage the distributed computational capabilities of MMSs and achieve a well-balanced trade-off between economic performance and operational reliability.

Neural Radiance Fields (NeRFs) have demonstrated remarkable capabilities in 3D reconstruction and novel view synthesis. However, most existing NeRF frameworks require complete retraining when new views are introduced incrementally, limiting their applicability in domains where data arrives sequentially. This limitation is particularly problematic in satellite-based terrain analysis, where regions are repeatedly observed over time. Incremental refinement of NeRFs remains underexplored, and naive approaches suffer from catastrophic forgetting when past data is unavailable. We propose $Δ$-NeRF, a unique modular residual framework for incremental NeRF refinement. $Δ$-NeRF introduces several novel techniques including: (1) a residual controller that injects per-layer corrections into a frozen base NeRF, enabling refinement without access to past data; (2) an uncertainty-aware gating mechanism that prevents overcorrection by adaptively combining base and refined predictions; and (3) a view selection strategy that reduces training data by up to 47\% while maintaining performance. Additionally, we employ knowledge distillation to compress the enhanced model into a compact student network (20\% of original size). Experiments on satellite imagery demonstrate that $Δ$-NeRF achieves performance comparable to joint training while reducing training time by 30-42\%. $Δ$-NeRF consistently outperforms existing baselines, achieving an improvement of up to 43.5\% in PSNR over naive fine-tuning and surpassing joint training on some metrics.

The increasing availability of data and advancements in computational intelligence have accelerated the adoption of data-driven methods (DDMs) in product development. However, their integration into product development remains fragmented. This fragmentation stems from uncertainty, particularly the lack of clarity on what types of DDMs to use and when to employ them across the product development lifecycle. To address this, a necessary first step is to investigate the usage of DDM in engineering design by identifying which methods are being used, at which development stages, and for what application. This paper presents a PRISMA systematic literature review. The V-model as a product development framework was adopted and simplified into four stages: system design, system implementation, system integration, and validation. A structured search across Scopus, Web of Science, and IEEE Xplore (2014--2024) retrieved 1{,}689 records. After screening, 114 publications underwent full-text analysis. Findings show that machine learning (ML) and statistical methods dominate current practice, whereas deep learning (DL), though still less common, exhibits a clear upward trend in adoption. Additionally, supervised learning, clustering, regression analysis, and surrogate modeling are prevalent in design, implementation, and integration system stages but contributions to validation remain limited. Key challenges in existing applications include limited model interpretability, poor cross-stage traceability, and insufficient validation under real-world conditions. Additionally, it highlights key limitations and opportunities such as the need for interpretable hybrid models. This review is a first step toward design-stage guidelines; a follow-up synthesis should map computer science algorithms to engineering design problems and activities.