Engineering Papers⌕ Search
Home/Archive/DOE OSTI

DOE OSTI · 2427999

Good Practices for High-Quality Scientific Computing

Dubey, Anshu
View original source ↗Read source document ↗Export metadata ↓

Abstract

Experimental and observational sciences have developed robust practices for conducting experiments, maintaining their instruments, and record keeping for provenance. Computational science has only recently begun to confront the issue of quality of their instrument, the software, and the credibility of their scientific output. Most of the available literature in software engineering relates to enterprise software. While it can inform practices in scientific software, adjustments are usually needed. From time to time quality conscious practitioners have published collections of best practices for scientific software. Here, this article provides one more such list but with updated suggestions, motivated by the need to keep up with the rapid changes in the computing industry.

Explore related subjects

97 MATHEMATICS AND COMPUTINGbest practicesindustriesinstrumentsprofessional communicationscientific computingsoftware engineering

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

Dubey, Anshu. 2023-06-06. Good Practices for High-Quality Scientific Computing. https://doi.org/10.1109/mcse.2023.3259259

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related reports

DOE OSTI2026

TANTE: Time-adaptive operator learning via neural Taylor expansion

Operator learning for time-dependent partial differential equations (PDEs) has seen rapid progress in recent years, enabling efficient approximation of complex spatiotemporal dynamics. However, most existing methods rely on fixed time step sizes during rollout, which limits their ability to adapt to varying temporal complexity and often leads to error accumulation. In this work, we propose the Time-Adaptive Transformer with Neural Taylor Expansion (TANTE), a novel operator-learning framework that produces continuous-time predictions with adaptive step sizes. TANTE predicts future states by performing a Taylor expansion at the current state, where neural networks learn both the higher-order temporal derivatives and the local radius of convergence. This allows the model to dynamically adjust its rollout based on the local behavior of the solution, thereby reducing cumulative error and improving computational efficiency. We demonstrate the effectiveness of TANTE across a wide range of PDE benchmarks, achieving superior accuracy and adaptability compared to fixed-step baselines, delivering accuracy gains of 60-80 % and speed-ups of 30-40 % at inference time.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Structured illumination for surface-resolved grazing-incidence X-ray scattering

Grazing-incidence (GI) scattering techniques are widely used to characterize thin films, offering high surface sensitivity and insight into morphology and structure. However, these approaches typically provide statistical averaged information due to elongated footprint or limited spatial resolution due to beam size. Here we introduce a method that combines structured illumination with GI X-ray scattering and leverages our computational imaging approach to resolve local structural details. We demonstrate that our method captures local features of an organic semiconductor thin film without the need for sample rotation as in tomography. The method expands GI techniques from statistical averaging to high-resolution imaging, thereby providing the capability for detailed analysis of local material properties, such as domain shape, orientation and polymorphism, which are critical for advancing material design towards more efficient and tailored materials.

97 MATHEMATICS AND COMPUTING↗