Results 1 to 10 of about 470,770 (313)

Accelerating the inference of string generation-based chemical reaction models for industrial applications [PDF]

Journal of Cheminformatics
Transformer-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, Natalia Andronova, Michael Wand, Jürgen Schmidhuber, Djork-Arné Clevert   +4 more
doaj   +2 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

AutoTemplate: enhancing chemical reaction datasets for machine learning applications in organic chemistry

Journal of Cheminformatics
This paper presents AutoTemplate, an innovative data preprocessing protocol, addressing the crucial need for high-quality chemical reaction datasets in the realm of machine learning applications in organic chemistry.
Lung-Yi Chen, Yi-Pei Li
doaj   +2 more sources

Chemical Graph-Based Transformer Models for Yield Prediction of High-Throughput Cross-Coupling Reaction Datasets

ACS Omega
The chemical reaction yield is an important factor to determine the reaction conditions. Recently, many data-driven models for yield prediction using high-throughput experimentation datasets have been reported.
Akinori Sato, Ryosuke Asahara, Tomoyuki Miyao   +2 more
doaj   +2 more sources

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
doaj   +1 more source

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
doaj   +2 more sources

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, Simón Ferrada-Chamorro, Cecilia Ceccarelli, Stefano Pantaleone, Daniela Ascenzi, Andrea Maranzana, Nadia Balucani, Piero Ugliengo   +7 more
doaj   +1 more source

Comparison of chemical reaction kinetic models for corn cob pyrolysis

Energy Reports, 2020
This study used thermogravimetric analysis to investigate activation energy and pre-exponential factor of corn cob pyrolysis via various model-free methods.
Kiattikhoon Phuakpunk, Benjapon Chalermsinsuwan, Suttichai Assabumrungrat   +2 more
doaj   +1 more source

Machine Learning Models Capable of Chemical Deduction for Identifying Reaction Products

, 2023
Deductive solution strategies are required in prediction scenarios that are under determined, when contradictory information is available, or more generally wherever one-to-many non-functional mappings occur.
Qiyuan, Zhao, Tianfan, Jin, Brett Matthew, Savoie, Andrew B, Schofield   +3 more
core   +1 more source

Conceitos de química dos ingressantes nos cursos de graduação do Instituto de Química da Universidade de São Paulo Chemistry concepts held by freshmen students of the Institute of Chemistry, University of São Paulo

Química Nova, 2008
A diagnostic instrument was developed to evaluate the basic chemistry concepts held by freshmen students of the three Chemistry undergraduate courses offered by the University of São Paulo.
Carmen Fernandez, José Otavio Baldinato, Peter W. Tiedemann, Mauro Bertotti   +3 more
doaj   +1 more source