Author

Peng Xu

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Preprint Aug 2026

An Agentic Workflow for Legacy HPC Modernization: Converting the Two-Electron-Integral Core of GAMESS

Modernizing legacy Fortran is a problem of volume: the transformations are individually routine, but the codebases can be enormous, and across much of computational science the work simply goes undone. We propose an agentic workflow that takes this work on at production scale, and we set out to measure how far such del...

Yuzhong Shen, M. Sosonkina, Peng Xu et al. · 0 citations

Preprint Aug 2026

Validating LLM-Modernized Scientific Software Through Differential Fault Injection

A harness instruments the shared self-consistent-field driver of GAMESS at twelve sites and applies identical, deterministic faults to the original and LLM-modernized implementations, isolating the converted integral kernels.

Evan Coleman, Yuzhong Shen, M. Sosonkina et al. · 0 citations

Preprint Jul 2026

Uni-XAS: Alignment-Driven Bidirectional Multimodal Learning for X-ray Absorption Spectroscopy

Uni-XAS is presented, a unified benchmark and learning framework that reframes bidirectional XAS modeling as a cross-modal alignment and conditional generation problem, and introduces Permutation-Rectified Flow Matching, which integrates type-wise optimal transport into a continuous generative flow to provide a princip...

Suyang Zhong, Yuhao Zhao, Boying Huang et al. · 0 citations