TREXIO: A file format and library for quantum chemistry.

TREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It is designed with the goal of providing a reliable and efficient method of storing and exchanging wave function parameters and matrix elements, making it an important tool for researchers in the field of quantum chemistry. In this work, we present an overview of the TREXIO file format and library. The library consists of a front-end implemented in the C programming language and two different back-ends: a text back-end and a binary back-end utilizing the hierarchical data format version 5 library, which enables fast read and write operations. It is compatible with a variety of platforms and has interfaces for Fortran, Python, and OCaml programming languages. In addition, a suite of tools have been developed to facilitate the use of the TREXIO format and library, including converters for popular quantum chemistry codes and utilities for validating and manipulating data stored in TREXIO files. The simplicity, versatility, and ease of use of TREXIO make it a valuable resource for researchers working with quantum chemistry data.

Comparing perturbation models for evaluating stability of neuroimaging pipelines.

With an increase in awareness regarding a troubling lack of reproducibility in analytical software tools, the degree of validity in scientific derivatives and their downstream results has become unclear. The nature of reproducibility issues may vary across domains, tools, data sets, and computational infrastructures, but numerical instabilities are thought to be a core contributor. In neuroimaging, unexpected deviations have been observed when varying operating systems, software implementations, or adding negligible quantities of noise. In the field of numerical analysis, these issues have recently been explored through Monte Carlo Arithmetic, a method involving the instrumentation of floating-point operations with probabilistic noise injections at a target precision. Exploring multiple simulations in this context allows the characterization of the result space for a given tool or operation. In this article, we compare various perturbation models to introduce instabilities within a typical neuroimaging pipeline, including (i) targeted noise, (ii) Monte Carlo Arithmetic, and (iii) operating system variation, to identify the significance and quality of their impact on the resulting derivatives. We demonstrate that even low-order models in neuroimaging such as the structural connectome estimation pipeline evaluated here are sensitive to numerical instabilities, suggesting that stability is a relevant axis upon which tools are compared, alongside more traditional criteria such as biological feasibility, computational efficiency, or, when possible, accuracy. Heterogeneity was observed across participants which clearly illustrates a strong interaction between the tool and data set being processed, requiring that the stability of a given tool be evaluated with respect to a given cohort. We identify use cases for each perturbation method tested, including quality assurance, pipeline error detection, and local sensitivity analysis, and make recommendations for the evaluation of stability in a practical and analytically focused setting. Identifying how these relationships and recommendations scale to higher order computational tools, distinct data sets, and their implication on biological feasibility remain exciting avenues for future work.

Numerical uncertainty in analytical pipelines lead to impactful variability in brain networks.

The analysis of brain-imaging data requires complex processing pipelines to support findings on brain function or pathologies. Recent work has shown that variability in analytical decisions, small amounts of noise, or computational environments can lead to substantial differences in the results, endangering the trust in conclusions. We explored the instability of results by instrumenting a structural connectome estimation pipeline with Monte Carlo Arithmetic to introduce random noise throughout. We evaluated the reliability of the connectomes, the robustness of their features, and the eventual impact on analysis. The stability of results was found to range from perfectly stable (i.e. all digits of data significant) to highly unstable (i.e. 0 - 1 significant digits). This paper highlights the potential of leveraging induced variance in estimates of brain connectivity to reduce the bias in networks without compromising reliability, alongside increasing the robustness and potential upper-bound of their applications in the classification of individual differences. We demonstrate that stability evaluations are necessary for understanding error inherent to brain imaging experiments, and how numerical analysis can be applied to typical analytical workflows both in brain imaging and other domains of computational sciences, as the techniques used were data and context agnostic and globally relevant. Overall, while the extreme variability in results due to analytical instabilities could severely hamper our understanding of brain organization, it also affords us the opportunity to increase the robustness of findings.