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At least 649 records · Page 36

Identifying emerging phenomenon in long temporal phenotyping experiments

Abstract Motivation The rapid improvement of phenotyping capability, accuracy and throughput have greatly increased the volume and diversity of phenomics data. A remaining challenge is an efficient way to identify phenotypic patterns to improve our understanding of the quantitative variation of complex phenotypes, and to attribute gene functions. To address this challenge, we developed a new algorithm to identify emerging phenomena from large-scale temporal plant phenotyping experiments. An emerging phenomenon is defined as a group of genotypes who exhibit a coherent phenotype pattern during a relatively short time. Emerging phenomena are highly transient and diverse, and are dependent in complex ways on both environmental conditions and development. Identifying emerging phenomena may help biologists to examine potential relationships among phenotypes and genotypes in a genetically diverse population and to associate such relationships with the change of environments or development. Results We present an emerging phenomenon identification tool called Temporal Emerging Phenomenon Finder (TEP-Finder). Using large-scale longitudinal phenomics data as input, TEP-Finder first encodes the complicated phenotypic patterns into a dynamic phenotype network. Then, emerging phenomena in different temporal scales are identified from dynamic phenotype network using a maximal clique based approach. Meanwhile, a directed acyclic network of emerging phenomena is composed to model the relationships among the emerging phenomena. The experiment that compares TEP-Finder with two state-of-art algorithms shows that the emerging phenomena identified by TEP-Finder are more functionally specific, robust and biologically significant. Availability and implementation The source code, manual and sample data of TEP-Finder are all available at: http://phenomics.uky.edu/TEP-Finder/. Supplementary information Supplementary data are available at Bioinformatics online.

Biochemistry & Molecular Biology↗

CoBAMP: a Python framework for metabolic pathway analysis in constraint-based models

Abstract Summary CoBAMP is a modular framework for the enumeration of pathway analysis concepts, such as elementary flux modes (EFM) and minimal cut sets in genome-scale constraint-based models (CBMs) of metabolism. It currently includes the K-shortest EFM algorithm and facilitates integration with other frameworks involving reading, manipulation and analysis of CBMs. Availability and implementation The software is implemented in Python 3, supported on most operating systems and requires a mixed-integer linear programming optimizer supported by the optlang framework. Source-code is available at https://github.com/BioSystemsUM/cobamp.

Vieira, Vítor (ORCID:0000000196049586)↗

Harnessing the predicted maize pan-interactome for putative gene function prediction and prioritization of candidate genes for important traits

Abstract The recent assembly and annotation of the 26 maize nested association mapping population founder inbreds have enabled large-scale pan-genomic comparative studies. These studies have expanded our understanding of agronomically important traits by integrating pan-transcriptomic data with trait-specific gene candidates from previous association mapping results. In contrast to the availability of pan-transcriptomic data, obtaining reliable protein–protein interaction (PPI) data has remained a challenge due to its high cost and complexity. We generated predicted PPI networks for each of the 26 genomes using the established STRING database. The individual genome-interactomes were then integrated to generate core- and pan-interactomes. We deployed the PPI clustering algorithm ClusterONE to identify numerous PPI clusters that were functionally annotated using gene ontology (GO) functional enrichment, demonstrating a diverse range of enriched GO terms across different clusters. Additional cluster annotations were generated by integrating gene coexpression data and gene description annotations, providing additional useful information. We show that the functionally annotated PPI clusters establish a useful framework for protein function prediction and prioritization of candidate genes of interest. Our study not only provides a comprehensive resource of predicted PPI networks for 26 maize genomes but also offers annotated interactome clusters for predicting protein functions and prioritizing gene candidates. The source code for the Python implementation of the analysis workflow and a standalone web application for accessing the analysis results are available at https://github.com/eporetsky/PanPPI.

Genetics & Heredity↗

Multiphysics modelling in PyLith: poroelasticity

SUMMARY PyLith, a community, open-source code for modelling quasi-static and dynamic crustal deformation with an emphasis on earthquake faulting, has recently been updated with a flexible multiphysics implementation. We demonstrate the versatility of the multiphysics implementation by extending the code to model fully coupled continuum poromechanics. We verify the newly incorporated physics using standard benchmarks for a porous medium saturated with a slightly compressible fluid. The benchmarks include the 1-D consolidation problem as outlined by Terzaghi, Mandel’s problem for the 2-D case, and Cryer’s problem for the 3-D case. All three benchmarks have been added to the PyLith continuous integration test suite. We compare the closed form analytical solution for each benchmark against solutions generated by our updated code, and lastly, demonstrate that the poroelastic material formulation may be used alongside the existing fault implementation in PyLith.

Geochemistry & Geophysics↗

A differentiable model of the evolution of dark matter halo concentration

ABSTRACT We introduce a new model of the evolution of the concentration of dark matter haloes, c(t). For individual haloes, our model approximates c(t) as a power law with a time-dependent index, such that at early times, concentration has a nearly constant value of c ≈ 3–4, and as cosmic time progresses, c(t) smoothly increases. Using large samples of halo merger trees taken from the Bolshoi–Planck and MultiDark Planck 2 cosmological simulations, we demonstrate that our three-parameter model can approximate the evolution of the concentration of individual haloes with a typical accuracy of 0.1 dex for $t\gtrsim 2\, {\rm Gyr}$ for all Bolshoi–Planck and MultiDark Planck 2 haloes of present-day peak mass $M_{0}\gtrsim 10^{11.5}\, {\rm M}_{\odot }$. We additionally present a new model of the evolution of the concentration of halo populations, which we show faithfully reproduces both average concentration growth and the diversity of smooth trajectories of c(t), including capturing correlations with halo mass and halo assembly history. Our publicly available source code, diffprof, can be used to generate Monte Carlo realizations of the concentration histories of cosmologically representative halo populations. diffprof is differentiable due to its implementation in the jax autodiff library, which facilitates the incorporation of our model into existing analytical halo model frameworks.

Stevanovich, Dash↗

cMonkey2: Automated, systematic, integrated detection of co-regulated gene modules for any organism

The cMonkey integrated biclustering algorithm identifies conditionally co-regulated modules of genes (biclusters). cMonkey integrates various orthogonal pieces of information which support evidence of gene co-regulation, and optimizes biclusters to be supported simultaneously by one or more of these prior constraints. The algorithm served as the cornerstone for constructing the first global, predictive Environmental Gene Regulatory Influence Network (EGRIN) model for a free-living cell, and has now been applied to many more organisms. However, due to its computational inefficiencies, long run-time and complexity of various input data types, cMonkey was not readily usable by the wider community. To address these primary concerns, we have significantly updated the cMonkey algorithm and refactored its implementation, improving its usability and extendibility. These improvements provide a fully functioning and user-friendly platform for building co-regulated gene modules and the tools necessary for their exploration and interpretation. We show, via three separate analyses of data for E. coli, M. tuberculosis and H. sapiens, that the updated algorithm and inclusion of novel scoring functions for new data types (e.g. ChIP-seq and transcription factor over-expression [TFOE]) improve discovery of biologically informative co-regulated modules. The complete cMonkey2 software package, including source code, is available at https://github.com/baliga-lab/cmonkey2.

59 BASIC BIOLOGICAL SCIENCES↗

SIFTER search: a web server for accurate phylogeny-based protein function prediction

We are awash in proteins discovered through high-throughput sequencing projects. As only a minuscule fraction of these have been experimentally characterized, computational methods are widely used for automated annotation. Here, we introduce a user-friendly web interface for accurate protein function prediction using the SIFTER algorithm. SIFTER is a state-of-the-art sequence-based gene molecular function prediction algorithm that uses a statistical model of function evolution to incorporate annotations throughout the phylogenetic tree. Due to the resources needed by the SIFTER algorithm, running SIFTER locally is not trivial for most users, especially for large-scale problems. The SIFTER web server thus provides access to precomputed predictions on 16 863 537 proteins from 232 403 species. Users can explore SIFTER predictions with queries for proteins, species, functions, and homologs of sequences not in the precomputed prediction set. Lastly, the SIFTER web server is accessible at http://sifter.berkeley.edu/ and the source code can be downloaded.

59 BASIC BIOLOGICAL SCIENCES↗

ProteoSign: an end-user online differential proteomics statistical analysis platform

Profiling of proteome dynamics is crucial for understanding cellular behavior in response to intrinsic and extrinsic stimuli and maintenance of homeostasis. Over the last 20 years, mass spectrometry (MS) has emerged as the most powerful tool for large-scale identification and characterization of proteins. Bottom-up proteomics, the most common MS-based proteomics approach, has always been challenging in terms of data management, processing, analysis and visualization, with modern instruments capable of producing several gigabytes of data out of a single experiment. Here, we present ProteoSign, a freely available web application, dedicated in allowing users to perform proteomics differential expression/abundance analysis in a userfriendly and self-explanatory way. Although several non-commercial standalone tools have been developed for post-quantification statistical analysis of proteomics data, most of them are not end-user appealing as they often require very stringent installation of programming environments, third-party software packages and sometimes further scripting or computer programming. To avoid this bottleneck, we have developed a user-friendly software platform accessible via a web interface in order to enable proteomics laboratories and core facilities to statistically analyse quantitative proteomics data sets in a resource-efficient manner. ProteoSign is available at http://bioinformatics.med.uoc.gr/ProteoSign and the source code at https://github.com/yorgodillo/ ProteoSign.

59 BASIC BIOLOGICAL SCIENCES↗

Measuring stomatal and guard cell metrics for plant physiology and growth using StoManager1

Abstract Automated guard cell detection and measurement are vital for understanding plant physiological performance and ecological functioning in global water and carbon cycles. Most current methods for measuring guard cells and stomata are laborious, time-consuming, prone to bias, and limited in scale. We developed StoManager1, a high-throughput tool utilizing geometrical, mathematical algorithms, and convolutional neural networks to automatically detect, count, and measure over 30 guard cell and stomatal metrics, including guard cell and stomatal area, length, width, stomatal aperture area/guard cell area, orientation, stomatal evenness, divergence, and aggregation index. Combined with leaf functional traits, some of these StoManager1-measured guard cell and stomatal metrics explained 90% and 82% of tree biomass and intrinsic water use efficiency (iWUE) variances in hardwoods, making them substantial factors in leaf physiology and tree growth. StoManager1 demonstrated exceptional precision and recall (mAP@0.5 over 0.96), effectively capturing diverse stomatal properties across over 100 species. StoManager1 facilitates the automation of measuring leaf stomatal and guard cells, enabling broader exploration of stomatal control in plant growth and adaptation to environmental stress and climate change. This has implications for global gross primary productivity (GPP) modeling and estimation, as integrating stomatal metrics can enhance predictions of plant growth and resource usage worldwide. Easily accessible open-source code and standalone Windows executable applications are available on a GitHub repository (https://github.com/JiaxinWang123/StoManager1) and Zenodo (https://doi.org/10.5281/zenodo.7686022).

Wang, Jiaxin (ORCID:0000000348085085)↗

Heavy quark mass effects in charged-current deep-inelastic scattering at approximate NNLO in the Aivazis-Collins-Olness-Tung scheme

The approximate SACOT-𝜒 scheme for heavy quark production in deep-inelastic scattering was initially formulated for the neutral current structure functions 𝐹 2 and 𝐹 𝐿 . We extend this approach to the charged current case (also including 𝐹 3 ), and thereby complete the definitions for the most relevant inclusive structure functions. Furthermore, we implement these structure functions in the open-source code APFEL++ which provides fast numerical evaluations over a wide kinematic range; this addition to the APFEL++ code is publicly available, with details provided in the Appendix. This SACOT-𝜒 implementation enables detailed numerical insights on the mass dependence of the structure functions and cross sections in the (𝑥,𝑄 2 )-plane for both neutral and charged current processes. We consider kinematic regions relevant for the experimental measurements from fixed-target 𝜈⁢ DIS experiments (NuTeV, CCFR, and Chorus) and HERA, and also projections for the upcoming EIC. In particular, the 𝜈⁢ DIS experiments reveal a surprisingly strong dependence on the mass effects, offering valuable insights that may help resolve long-standing challenges in accurately describing these datasets.

Risse, P. [Westfälische Wilhelms-Universität Münst↗

Structural complexity of snapshots of two-dimensional Fermi-Hubbard systems

The development of quantum gas microscopy for two-dimensional optical lattices has provided an unparalleled tool to study the Fermi-Hubbard model (FHM) with ultracold atoms. Spin-resolved projective measurements, or snapshots, have played a significant role in quantifying correlation functions, theory verification, and thus the uncovering of underlying physical phenomena such as antiferromagnetism at commensurate filling on bipartite lattices and other charge and spin correlations, as well as dynamical properties at various densities. Here we employ a recent concept, the multiscale structural complexity, and show that when computed for the snapshots (of single spin species, local moments, or total density) it can provide a theory-free property, immediately accessible to experiments. Specifically, after benchmarking results for Ising and $XY$ models, we study the structural complexity of snapshots of the repulsive FHM in the two-dimensional square lattice as a function of doping and temperature. We generate projective measurements using determinant quantum Monte Carlo and compare their complexities against those from the experiment. We demonstrate that these complexities are linked to relevant physical observables such as the entropy and double occupancy. Their behaviors capture the development of correlations and relevant length scales in the system. Furthermore, we provide an open-source code in python which can be implemented into data analysis routines in experimental settings for the square lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

First-principles residual resistivity using a locally self-consistent multiple scattering method

The locally self-consistent multiple scattering (LSMS) method can perform efficient first-principles calculations of systems with a large number of atoms. Here, in this paper, we combine the Kubo-Greenwood equation with LSMS, enabling us to calculate the first-principles residual resistivity of large systems. This has been implemented in the open-source code LSMS . We apply this method to selected pure elements and binary random alloys. The results compare well with experiment, and with values obtained from a first-principles effective medium technique (the Korringa-Kohn-Rostoker coherent potential approximation). We discuss future applications of this method to complex systems where other methods are not applicable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Improved Monte Carlo Glauber predictions at present and future nuclear colliders

We present the results of an improved Monte Carlo Glauber (MCG) model of relevance for collisions involving nuclei at center-of-mass energies of the BNL Relativistic Heavy Ion Collider ( s NN = 0.2 TeV), CERN Large Hadron Collider (LHC) ( s NN = 2.76 – 8.8 TeV ), and proposed future hadron colliders ( s NN ≈ 10 – 63 TeV). The inelastic p p cross sections as a function of s NN are obtained from a precise data-driven parametrization that exploits the many available measurements at LHC collision energies. We describe the nuclear density of a lead nucleus with two separated two-parameter Fermi distributions for protons and neutrons to account for their different densities close to the nuclear periphery. Furthermore, we model the nucleon degrees of freedom inside the nucleus through a lattice with a minimum nodal separation, combined with a “recentering and reweighting” procedure, that overcomes some limitations of previous MCG approaches. The nuclear overlap function, number of participant nucleons and binary nucleon-nucleon collisions, participant eccentricity and triangularity, overlap area, and average path length are presented in intervals of percentile centrality for lead-lead (PbPb) and proton-lead ( p Pb ) collisions at all collision energies. We demonstrate for collisions at s NN = 5.02 TeV that the central values of the Glauber quantities change by up to 7% in a few bins of reaction centrality, due to the improvements implemented, though typically they remain within the previously assigned systematic uncertainties, while their new associated uncertainties are generally smaller (mostly below 5%) at all centralities than for earlier calculations. Tables for all quantities versus centrality at present and foreseen collision energies involving Pb nuclei, as well as for collisions of XeXe at s NN = 5.44 TeV , and AuAu and CuCu at s NN = 0.2 TeV , are provided. The source code for the improved Monte Carlo Glauber model is made publicly available.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

A convolutional neural network approach to calibrating the rotation axis for X-ray computed tomography

This paper presents an algorithm to calibrate the center-of-rotation for X-ray tomography by using a machine learning approach, the Convolutional Neural Network (CNN). The algorithm shows excellent accuracy from the evaluation of synthetic data with various noise ratios. It is further validated with experimental data of four different shale samples measured at the Advanced Photon Source and at the Swiss Light Source. The results are as good as those determined by visual inspection and show better robustness than conventional methods. CNN has also great potential for reducing or removing other artifacts caused by instrument instability, detector non-linearity, etc . An open-source toolbox, which integrates the CNN methods described in this paper, is freely available through GitHub at tomography/xlearn and can be easily integrated into existing computational pipelines available at various synchrotron facilities. Source code, documentation and information on how to contribute are also provided.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Deep-learning-based image registration for nano-resolution tomographic reconstruction

Nano-resolution full-field transmission X-ray microscopy has been successfully applied to a wide range of research fields thanks to its capability of non-destructively reconstructing the 3D structure with high resolution. Due to constraints in the practical implementations, the nano-tomography data is often associated with a random image jitter, resulting from imperfections in the hardware setup. Without a proper image registration process prior to the reconstruction, the quality of the result will be compromised. Here a deep-learning-based image jitter correction method is presented, which registers the projective images with high efficiency and accuracy, facilitating a high-quality tomographic reconstruction. This development is demonstrated and validated using synthetic and experimental datasets. We report the method is effective and readily applicable to a broad range of applications. Together with this paper, the source code is published and adoptions and improvements from our colleagues in this field are welcomed.

deep learning↗

Pseudonymization at Scale: OLCF’s Summit Usage Data Case Study

The analysis of vast amounts of data and the processing of complex computational jobs have traditionally relied upon high performance computing (HPC) systems, which offer reliable and efficient management of large-scale computational and data resources. Understanding these analyses’ needs is paramount for designing solutions that can lead to better science, and similarly, understanding the characteristics of the user behavior on those systems is important for improving user experiences on HPC systems. A common approach to gathering data about user behavior is to extract workload characteristics from system log data available only to system administrators. Recently at Oak Ridge Leadership Computing Facility (OLCF), however, we unveiled user behavior about the Summit supercomputer by collecting data from a user’s point of view with ordinary Unix commands.In this paper, we discuss the process, challenges, and lessons learned while preparing this dataset for publication and submission to an open data challenge. The original dataset contains personal identifiable information (PII) about the users of OLCF which needed be masked prior to publication, and we determined that anonymization, which scrubs PII completely, destroyed too much of the structure of the data to be interesting for the data challenge. We instead chose to pseudonymize the dataset, which reduced the linkability of the dataset to the users’ identities. Pseudonymization is significantly more computationally expensive than anonymization, and the size of our dataset, which is approximately 175 million lines of raw text, necessitated the development of a parallelized workflow that could be reused on different HPC machines. We demonstrate the scaling behavior of the workflow on two leadership class HPC systems at OLCF, and we show that we were able to bring the overall makespan time from an impractical 20+ hours on a single node down to around 2 hours. As a result of this work, we release the entire pseudonymized dataset and make the workflows and source code publicly available.

Maheshwari, Ketan↗

IRIS-BLAS: Towards a Performance Portable and Heterogeneous BLAS Library

This paper presents IRIS-BLAS, a novel heterogeneous and performance portable BLAS library. IRIS-BLAS is built on top of the IRIS runtime and multiple vendor and open-source BLAS libraries. It can transparently use all the architectures/devices available in a heterogeneous system, using the appropriate BLAS library based on the task mapping at run time. Thus, IRIS-BLAS is portable across a broad spectrum of architectures and BLAS libraries, alleviating the worry of application developers about modifying the application source code. Even though the emphasis is on portability, IRIS-BLAS provides competitive or even better performance than other state-of-the-art references. Moreover, IRIS-BLAS offers new features such as efficiently using extremely heterogeneous systems composed of multiple GPUs from different hardware vendors.

Miniskar, Narasinga Rao↗