Results 31 to 40 of about 822,154 (239)

Computer Aided Aroma Design. I. Molecular knowledge framework [PDF]

, 2008
Computer Aided Aroma Design (CAAD) is likely to become a hot issue as the REACH EC document targets many aroma compounds to require substitution. The two crucial steps in CAMD are the generation of candidate molecules and the estimation of properties ...
Floquet, Pascal, Gerbaud, Vincent, Joulia, Xavier, Korichi, Mourad, Meniai, A.-Hassan, Nacef, Salif   +5 more
core   +3 more sources

Quantitative structure-property relationship studies for the prediction of the vapor pressure of volatile organic compounds [PDF]

Journal of the Serbian Chemical Society, 2019
A theoretical model (QSPR) using multiple linear regression analysis for predicting the vapor pressure (pv) of volatile organic compounds (VOCs) has been developed. A series of 51 compounds were analyzed by multiple linear regression analysis. First, the
Zine Mounia, Bouakkadia Amel, Lourici Leila, Messadi Djelloul   +3 more
doaj   +1 more source

Design of novel high-performance fuels with artificial intelligence: Case study for spark-ignition engine applications

Applications in Energy and Combustion Science
The ever-increasing importance of both energy security and sustainability motivates the design of carbon-neutral petroleum replacements from renewable resources. Fuel candidates are conventionally selected from existing databases with limited scope. This
Zhuo Chen, Florian vom Lehn, Heinz Pitsch, Liming Cai   +3 more
doaj   +1 more source

Minimum Detour Index of Tricyclic Graphs

Journal of Chemistry, 2019
The detour index of a connected graph is defined as the sum of the detour distances (lengths of longest paths) between unordered pairs of vertices of the graph.
Wei Fang, Zheng-Qun Cai, Xiao-Xin Li
doaj   +1 more source

Descriptors-based machine-learning prediction of cetane number using quantitative structure–property relationship

Energy and AI
The physicochemical properties of liquid alternative fuels are important but difficult to measure/predict, especially when complex surrogate fuels are concerned.
Rodolfo S.M. Freitas, Xi Jiang
doaj   +1 more source

Quantitative multi-objective verification for probabilistic systems [PDF]

, 2011
We present a verification framework for analysing multiple quantitative objectives of systems that exhibit both nondeterministic and stochastic behaviour.
A. Bianco, A. Hinton, C. Baier, C. Baier, C. Courcoubetis, J. Kemeny, K. Chatterjee, K. Chatterjee, K. Chatterjee, K. Etessami, L. Benini, L. Feng, M. Kwiatkowska, T. Brázdil   +13 more
core   +2 more sources

Machine-learning-driven QSPR models for energetic molecules: A review on safety and energetic properties prediction

Chemical Engineering Journal Advances
The performance prediction and rational design of energetic molecules (EMs) remain central challenges in their development. Traditional experimental methods are constrained by prohibitively high costs and inherent safety risks, highlighting the urgent ...
Mingchi Gao, Tengxin Huang, Mingtian Li, Yingjun Zhang, Liangliang Wang, Junjie Ding   +5 more
doaj   +1 more source

Artificial Intelligence in Drug Design

Molecules, 2018
Artificial Intelligence (AI) plays a pivotal role in drug discovery. In particular artificial neural networks such as deep neural networks or recurrent networks drive this area.
Gerhard Hessler, Karl-Heinz Baringhaus
doaj   +1 more source

Minimum total irregularity index of tricyclic graphs

Kuwait Journal of Science, 2023
The quantitative characterization of the topological structures of irregular graphs has been demonstrated through several irregularity measures. In the literature, not only different chemical and physical properties can be well comprehended but also ...
Hassan Ahmed, Akhlaq Ahmad Bhatti
doaj   +1 more source

Novel high-index resists for 193nm immersion lithography and beyond [PDF]

, 2007
A preliminary Quantitative Structure Property Relationship (QSPR) model for predicting the refractive index of small molecules and polymers at 193 nm is presented.
Blakey, Idriss, Chen, Lan, Conley, Will, Dargaville, Bronwin, Lui, Heping, Piscani, Emil, Rich, George, Whittaker, Andrew, Williams, Alvina, Zimmerman, Paul   +9 more
core   +1 more source