Scientific deep learning (DL) at scale typically trains on terabyte-scale datasets across thousands of accelerators, placing immense pressure on storage systems to keep pace with computation. Existing solutions respond to this demand by tuning individual I/O parameters to accelerate training performance. However, these techniques are limited by costly experiments, configuration space explosion, and inability to generalize application-specific optimizations. This leads to applications running with suboptimal configurations that reduce training efficiency, system utilization, or both. To address the challenge of finding the optimal configuration efficiently, we developed GLANCED-IO, a cross-layer I/O optimization framework that optimizes DL pipelines with high-fidelity approximation and efficient configuration space exploration. Through this work, we identified the following three key findings. First, independently optimizing either the application or system configurations leaves up to 2.4 × performance on the table for scientists to efficiently run DL pipelines on HPC systems. Second, GLANCED-IO’s one-factor-at-a-time (OFAT)-guided greedy exploration strategy achieved results comparable to more-expensive autotuning techniques while removing the pre-training required by ML-based approaches. Third, GLANCED-IO avoids executing the full application during optimization by operating on representative data subsets without GPUs, yet preserves 93% performance fidelity on average when deployed in DL pipelines. We demonstrate the efficacy of GLANCED-IO by optimizing large-scale global weather forecasting DL workloads, achieving up to 1.57 × better performance than state-of-the-art with 2.3 × fewer configuration evaluations than AIIO and 3.3 × faster optimization than DeepHyper.

Generative machine learning offers new opportunities to better understand complex Earth system dynamics. Recent diffusion-based methods address spectral biases and improve ensemble calibration in weather forecasting compared to deterministic methods, yet have so far proven difficult to scale stably at high resolutions. We introduce AERIS, a 1.3 to 80B parameter pixel-level Swin diffusion transformer to address this gap, and SWiPe, a generalizable technique that composes window parallelism with sequence and pipeline parallelism to shard window-based transformers without added communication cost or increased global batch size. On Aurora (10,080 nodes), AERIS sustains 10.21 ExaFLOPS (mixed precision) and a peak performance of 11.21 ExaFLOPS with 1 × 1 patch size on the 0.25° ERA5 dataset, achieving 95.5% weak scaling efficiency, and 81.6% strong scaling efficiency. AERIS outperforms the IFS ENS and remains stable on seasonal scales to 90 days, highlighting the potential of billion-parameter diffusion models for weather and climate prediction.

We present a scalable, end-to-end workflow for protein design. By augmenting protein sequences with natural language descriptions of their biochemical properties, we train generative models that can be preferentially aligned with protein fitness landscapes. Through complex experimental-and simulation-based observations, we integrate these measures as preferred parameters for generating new protein variants and demonstrate our workflow on five diverse supercomputers. We achieve >1 ExaFLOPS sustained performance in mixed precision on each supercomputer and a maximum sustained performance of 4.11 Ex-aFLOPS and peak performance of 5.57 ExaFLOPS. We establish the scientific performance of our model on two tasks: (1) across a predetermined benchmark dataset of deep mutational scanning experiments to optimize the fitness-determining mutations in the yeast protein HIS7, and (2) in optimizing the design of the enzyme malate dehydrogenase to achieve lower activation barriers (and therefore increased catalytic rates) using simulation data. Our implementation thus sets high watermarks for multimodal protein design workflows.