Accelerating the inference of string generation-based chemical reaction models for industrial applications [PDF]
Journal of CheminformaticsTransformer-based, template-free SMILES-to-SMILES translation models for reaction prediction and single-step retrosynthesis are of interest to computer-aided synthesis planning systems, as they offer state-of-the-art accuracy.
Mikhail Andronov +4 more
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Circuit Theory for Chemical Reaction Networks [PDF]
Physical Review X, 2023 We lay the foundation of a circuit theory for chemical reaction networks. Chemical reactions are grouped into chemical modules solely characterized by their current-concentration characteristic—as electrical devices by their current-voltage (I-V) curve ...
Francesco Avanzini +2 more
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Comprehensive Review of Models and Methods for Inferences in Bio-Chemical Reaction Networks [PDF]
Frontiers in Genetics, 2019 The key processes in biological and chemical systems are described by networks of chemical reactions. From molecular biology to biotechnology applications, computational models of reaction networks are used extensively to elucidate their non-linear ...
Pavel Loskot +2 more
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Suppressing Chaos for a Fractional-Order Chaotic Chemical Reaction Model via PDζ Controller [PDF]
Journal of Mathematics, 2022 In this work, based on the earlier publications, we build a new fractional-order chemical reaction model. Computer simulations manifest that the fractional-order chemical reaction model presents chaotic behavior under a certain parameter condition.
Hui Wang
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Chemical knowledge-informed framework for privacy-aware retrosynthesis learning [PDF]
Nature CommunicationsChemical reaction data is a pivotal asset, driving advances in competitive fields such as pharmaceuticals, materials science, and industrial chemistry.
Guikun Chen +5 more
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Atmosphere, 2019 Studies in actual urban settings that integrate chemical reaction modeling, radiation, and particular emissions are mandatory to evaluate the effects of traffic-related air pollution on street canyons.
Franchesca G. Gonzalez Olivardia +4 more
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BatGPT-Chem: A Foundation Large Model for Chemical Engineering [PDF]
ResearchLarge language models (LLMs) have showcased remarkable capabilities in the realm of AI for Science, and chemistry has greatly benefited from the advancement of AI tools.
Yifei Yang +7 more
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Evaluation of mental models of prospective science teachers on chemical reactions [PDF]
Journal of Pedagogical Research, 2021 The aim of this study is to examine prospective science teachers' (PSTs) mental models and meanings for the concept of chemical reaction. For this purpose, this study adopted a phenomenological research design including 48 PSTs.
Volkan Bilir, Sedat Karaçam
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The SIR dynamic model of infectious disease transmission and its analogy with chemical kinetics [PDF]
PeerJ Physical Chemistry, 2020 Mathematical models of the dynamics of infectious disease transmission are used to forecast epidemics and assess mitigation strategies. In this article, we highlight the analogy between the dynamics of disease transmission and chemical reaction kinetics ...
Cory M. Simon
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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
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