Results 1 to 10 of about 17,173,168 (192)
Roles of network topology in the relaxation dynamics of simple chemical reaction network models [PDF]
Scientific ReportsUnderstanding the relationship between the structure of chemical reaction networks and their reaction dynamics is essential for unveiling the design principles of living organisms.
Yusuke Himeoka +3 more
doaj +7 more sources
On Quantitative Comparison of Chemical Reaction Network Models [PDF]
Electronic Proceedings in Theoretical Computer Science, 2019 Chemical reaction networks (CRNs) provide a convenient language for modelling a broad variety of biological systems. These models are commonly studied with respect to the time series they generate in deterministic or stochastic simulations. Their dynamic
Ozan Kahramanoğulları
doaj +5 more sources
Flow matching for reaction pathway generation [PDF]
Nature CommunicationsElucidating reaction mechanisms requires efficient generation of transition states (TSs) and products. Existing diffusion and sequence-based models accelerate parts of this process over traditional string-based methods, but typically still require manual
Ping Tuo, Jiale Chen, Ju Li
doaj +2 more sources
A general-purpose framework for chemical reaction representation with atomic correspondence and flexible condition adaptation [PDF]
Journal of CheminformaticsMotivation Organic synthesis is fundamental to the chemical industry, particularly in domains such as pharmaceutical development. While artificial intelligence offers powerful tools for modeling chemical reactions, current approaches are primarily ...
Kaipeng Zeng +5 more
doaj +2 more sources
Diffusive network connected chemical reaction networks
Systems Science & Control EngineeringA novel type of networked Chemical Reaction Network (CRN) model is proposed in this paper where the CRN subsystem nodes are connected in a bi-directional state-difference-driven way, forming a diffusive network. The diffusive connecting elements can also
Katalin M. Hangos +2 more
doaj +3 more sources
MethodsX, 2023 Homochirality, the phenomenon by which one of two virtually identical (non-superimposable mirror images) compounds is favored over the other in the chemistry of life, has been regarded as a requisite for the emergence of all living things on earth ...
Elkin Cruz +2 more
doaj +1 more source
The GRETOBAPE Gas-phase Reaction Network: The Importance of Being Exothermic
The Astrophysical Journal Supplement Series, 2023 The gas-phase reaction networks are the backbone of astrochemical models. However, due to their complexity and nonlinear impact on the astrochemical modeling, they can be the first source of error in the simulations if incorrect reactions are present ...
Lorenzo Tinacci +7 more
doaj +1 more source
Journal of Cheminformatics, 2023 In recent years, it has been seen that artificial intelligence (AI) starts to bring revolutionary changes to chemical synthesis. However, the lack of suitable ways of representing chemical reactions and the scarceness of reaction data has limited the ...
Baiqing Li +8 more
doaj +1 more source
Improving Chemical Reaction Prediction with Unlabeled Data
Molecules, 2022 Predicting products of organic chemical reactions is useful in chemical sciences, especially when one or more reactants are new organics. However, the performance of traditional learning models heavily relies on high-quality labeled data.
Yu Xie +4 more
doaj +1 more source
The Gompertz model revisited and modified using reaction networks: Mathematical analysis
Biomath, 2021 In the present work we discuss the usage of the framework of chemical reaction networks for the construction of dynamical models and their mathematical analysis.
Svetoslav Marinov Markov
doaj +1 more source