Exploring Chemical Reaction Space With Reaction Difference Fingerprints and Parametric t-SNE [PDF]
, 2021 Humans prefer visual representations for the analysis of large databases. In this work, we suggest a method for the visualization of the chemical reaction space.
Sergey, Sosnin +2 more
core +1 more source
Chemical Reaction Spectrum [PDF]
, 2018 We proposed a new method of chemical reaction spectrum (CRS) in terms of chemical characterization, and established a method to fulfill it by combining with 3D chemical printing technology and 2D sampling.
Qiannan, Duan +10 more
core +1 more source
Improving machine learning performance on small chemical reaction data with unsupervised contrastive pretraining [PDF]
, 2022 Machine learning (ML) methods have great potential to transform chemical discovery by accelerating the exploration of chemical space and drawing scientific insights from data.
Samuel M., Blau +4 more
core +1 more source
Modelling Chemical Reasoning to Predict Reactions
CoRR, 2016 17 pages, 8 ...
Marwin H. S. Segler, Mark P. Waller
openaire +2 more sources
Quantitative Interpretation Explains Machine Learning Models for Chemical Reaction Prediction and Uncovers Bias [PDF]
, 2020 Organic synthesis remains a stumbling block in drug discovery. Although a plethora of machine learning models have been proposed as solutions in the literature, they suffer from being opaque black-boxes.
William, McCorkindale +2 more
core +1 more source
Deterministic Models of the Simplest Chemical Reactions
Journal of Statistical Physics, 2005 zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Bunimovich, Leonid A., Demers, Mark
openaire +3 more sources
Rigorous Multicomponent Reactive Separations Modelling : Complete Consideration of Reaction-Diffusion Phenomena [PDF]
, 2010 This paper gives the first step of the development of a rigorous multicomponent reactive separation model. Such a model is highly essential to further the optimization of acid gases removal plants (CO2 capture, gas treating, etc.) in terms of size and ...
Ahmadi, Aras +20 more
core +1 more source
Linking Chemical Reaction Intermediates of the Click Reaction to Their Molecular Diffusivity [PDF]
, 2021 Bipolar reactions have been provoked by reports of boosted diffusion during chemical and enzymatic reactions. To some, it is intuitively reasonable that relaxation to truly Brownian motion after passing an activation barrier can be slow, but to others ...
Tian, Huang +3 more
core +1 more source
Circuit Theory for Chemical Reaction Networks
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
doaj +1 more source
Liquid-liquid extraction with and without a chemical reaction [PDF]
, 2011 The extraction of mercaptans with alkaline solution is accompanied by a second- order instantaneous reaction. As explained in Section 2.2, in this case, the mass transfer coefficients can be calculated as for the physical extraction, since the mass ...
Claudia Irina Koncsag +4 more
core +1 more source