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Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one…

生物大分子 · 定量生物学 2016-08-02 Irem Altan , Patrick Charbonneau , Edward H. Snell

X-ray crystallography is the predominant method for obtaining atomic-scale information about biological macromolecules. Despite the success of the technique, obtaining well diffracting crystals still critically limits going from protein to…

The peer-review process, in its present form, has been repeatedly criticized. Of the many critiques ranging from publication delays to referee bias, this paper will focus specifically on the issue of how submitted manuscripts are…

数字图书馆 · 计算机科学 2021-08-23 Marko A. Rodriguez , Johan Bollen , Herbert Van de Sompel

Crystalline phase structure is essential for understanding the performance and properties of a material. Therefore, this study identified and quantified the crystalline phase structure of a sample based on the diffraction pattern observed…

材料科学 · 物理学 2023-09-27 Ryo Murakami , Yoshitaka Matsushita , Kenji Nagata , Hayaru Shouno , Hideki Yoshikawa

Refereeing is a crucial component of publishing astronomical research, but few professional astronomers receive formal training on how to effectively referee a manuscript. In this article, we lay out considerations and best practices for…

Powder X-ray diffraction analysis is a critical component of materials characterization methodologies. Discerning characteristic Bragg intensity peaks and assigning them to known crystalline phases is the first qualitative step of…

材料科学 · 物理学 2023-04-12 Jaimie Greasley , Patrick Hosein

Purpose The purpose of this paper is to explore which structures of academic articles referees would pay more attention to, what specific content referees focus on, and whether the distribution of PRC is related to the citations.…

计算与语言 · 计算机科学 2022-09-07 Chenglei Qin , Chengzhi Zhang

Materials identification and structural understanding from powder X-ray diffraction (PXRD) data is a long-standing challenge in materials science, fundamental to discovering and characterizing novel materials. A prerequisite for full…

Atomic structure analysis of crystalline materials is a paramount endeavor in both chemical and material sciences. This sophisticated technique necessitates not only a solid foundation in crystallography but also a profound comprehension of…

机器学习 · 计算机科学 2026-04-27 Kaipeng Zheng , Weiran Huang , Wanli Ouyang , Han-Sen Zhong , Yuqiang Li

The selection of referees for evaluation of research projects under competitive financing appears particularly critical: the greater the competence of the referee concerning the core topic, the more their judgment is trustworthy and the…

数字图书馆 · 计算机科学 2018-11-01 Giovanni Abramo , Ciriaco Andrea D'Angelo , Fulvio Viel

Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…

材料科学 · 物理学 2024-07-09 Stefano Racioppi , Alberto Otero De la Roza , Samad Hajinazar , Eva Zurek

The peer-review process is the most widely accepted certification mechanism for officially accepting the written results of researchers within the scientific community. An essential component of peer-review is the identification of…

数字图书馆 · 计算机科学 2008-12-02 Marko A. Rodriguez , Johan Bollen

Emerging coherent X-ray scattering patterns of single particles have shown dominant morphological signatures in agreement with predictions of the scattering model used for conventional protein crystallography. The key question is if and to…

生物大分子 · 定量生物学 2014-07-28 Aliakbar Jafarpour

The advancement of various fields of science depends on the actions of individual scientists via the peer review process. The referees' work patterns and stochastic nature of decision making both relate to the particular features of…

物理与社会 · 物理学 2013-04-19 T. Hartonen , M. J. Alava

Citation recommendation is the task of finding appropriate citations based on a given piece of text. The proposed datasets for this task consist mainly of several scientific fields, lacking some core ones, such as law. Furthermore, citation…

信息检索 · 计算机科学 2023-11-13 Doğukan Arslan , Saadet Sena Erdoğan , Gülşen Eryiğit

Systems that answer questions by reviewing the scientific literature are becoming increasingly feasible. To draw reliable conclusions, these systems should take into account the quality of available evidence from different studies, placing…

Statistical learning of materials properties or functions so far starts with a largely silent, non-challenged step: the choice of the set of descriptive parameters (termed descriptor). However, when the scientific connection between the…

数据分析、统计与概率 · 物理学 2015-03-13 Luca M. Ghiringhelli , Jan Vybiral , Sergey V. Levchenko , Claudia Draxl , Matthias Scheffler

Generative models trained on public databases of protein structures, most of which have been determined by X-ray crystallography, now provide powerful priors for structure prediction. However, they are not readily conditioned on the…

机器学习 · 计算机科学 2026-05-18 Minseo Kim , Huanghao Mai , Jay Shenoy , Alec Follmer , Gordon Wetzstein , Frederic Poitevin

X-ray spectroscopy is a powerful technique for the analysis of the energy distribution of X-rays from astrophysical sources. It allows for the study of the properties, composition, and physical processes taking place at the site of…

高能天体物理现象 · 物理学 2023-09-22 L. Ducci , C. Malacaria

Open and reproducible research in materials science relies on the availability of data, code, and common metadata standards. Journal research data policies (RDPs) remain a primary mechanism by which publication norms are defined and…

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