Results 51 to 60 of about 680,508 (291)

A unified approach to inferring chemical compounds with the desired aqueous solubility

Journal of Cheminformatics
Aqueous solubility (AS) is a key physiochemical property that plays a crucial role in drug discovery and material design. We report a novel unified approach to predict and infer chemical compounds with the desired AS based on simple deterministic graph ...
Muniba Batool, Naveed Ahmed Azam, Jianshen Zhu, Kazuya Haraguchi, Liang Zhao, Tatsuya Akutsu   +5 more
doaj   +1 more source

Presolving linear bilevel optimization problems

EURO Journal on Computational Optimization, 2021
Linear bilevel optimization problems are known to be strongly NP-hard and the computational techniques to solve these problems are often motivated by techniques from single-level mixed-integer optimization.
Thomas Kleinert, Julian Manns, Martin Schmidt, Dieter Weninger   +3 more
doaj   +1 more source

Kinetic Insights into Precursor‐Assisted Soft Sphere Close Packing Revealed by In Situ GISAXS with Implications for Gas Sensing

Advanced Functional Materials, EarlyView.
The versatile precursor‐assisted soft sphere close packing during slot‐die coating is investigated with in situ X‐ray scattering. The soft crystallization pathways towards a close packing involve multistep structural transitions such as surface nucleation, in‐plane, and out‐of‐plane crystallization.
Guangjiu Pan, Wenhe Xie, Suzhe Liang, Ting Tian, Shanshan Yin, Lixing Li, Altantulga Buyan‐Arivjikh, Jinsheng Zhang, Thomas Baier, Zhuijun Xu, Matthias Schwartzkopf, Sarathlal Koyiloth Vayalil, Stephan V. Roth, Yonghui Deng, Peter Müller‐Buschbaum   +14 more
wiley   +1 more source

A Survey of the Differential Geometry of Discrete Curves [PDF]

, 2013
Discretization of curves is an ancient topic. Even discretization of curves with an eye toward differential geometry is over a century old. However there is no general theory or methodology in the literature, despite the ubiquitous use of discrete curves
Carroll, Daniel, Hankins, Eleanor, Köse, Emek, Sterling, Ivan   +3 more
core  

Energy Minimization of Discrete Protein Titration State Models Using Graph Theory

, 2016
There are several applications in computational biophysics which require the optimization of discrete interacting states; e.g., amino acid titration states, ligand oxidation states, or discrete rotamer angles. Such optimization can be very time-consuming
Baker, Nathan A., Jurrus, Elizabeth, Monson, Kyle, Purvine, Emilie, Star, Keith   +4 more
core   +2 more sources

The competition number of a generalized line graph is at most two [PDF]

Discrete Mathematics & Theoretical Computer Science, 2012
Graph ...
Boram Park, Yoshio Sano
doaj   +1 more source

Corrigendum to: “Some modular considerations regarding odd perfect numbers – Part II” [Notes on Number Theory and Discrete Mathematics, 2020, Vol. 26, No. 3, 8–24] [PDF]

, 2023
Jose Arnaldo B. Dris, Immanuel Tobias San Diego   +1 more
openalex   +1 more source

An Ultra‐Robust Memristor Based on Vertically Aligned Nanocomposite with Highly Defective Vertical Channels for Neuromorphic Computing

Advanced Functional Materials, EarlyView.
An ultra‐robust memristor based on SrTiO3‐CeO2 (S‐C) vertically aligned nanocomposite (VAN) achieving exceptional endurance of 1012 switching cycles via interface engineering. Artificial neural networks (ANNs) integrated with S‐C VAN memristors exhibit high training accuracy across multiple datasets.
Zedong Hu, Hongyi Dou, Jeremy B. Gan, Cun Li, Xuanyu Sheng, Juanjuan Lu, Abhijeet Choudhury, Jialong Huang, Yizhi Zhang, Zhongxia Shang, Ye Cao, Xinghang Zhang, Haiyan Wang   +12 more
wiley   +1 more source

Discrete mathematics [PDF]

, 2014
Робоча програма дисципліни “Дискретна математика” для студентів галузі знань 0403 “Системні науки та кібернетика” напряму підготовки 6.040302 “Інформатика”.Рабочая программа дисциплины "Дискретная математика" для студентов области знаний 0403 "Системные ...
Нестерова, Олена Дмитрівна
core  

(1,2)-PDS in graphs with the small number of vertices of large degrees [PDF]

Opuscula Mathematica
We define and study a perfect \((1,2)\)-dominating set which is a special case of a \((1,2)\)-dominating set. We discuss the existence of a perfect \((1,2)\)-dominating set in graphs with at most two vertices of maximum degree.
Urszula Bednarz, Mateusz Pirga
doaj   +1 more source