AIMC Topic: Cycloaddition Reaction

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Low-Cost, High-Accuracy Reactivity Modeling: Integrating Genetic Algorithms and Machine Learning with Multilevel DFT Calculations.

Journal of chemical information and modeling Nov 10, 2025
Accurate prediction of Gibbs activation energies (Δ) for Diels-Alder (DA) reactions remains a critical challenge in computational chemistry, as conventional density functional theory (DFT) methods often fail to consistently achieve chemical accuracy ...
Machine Learning Algorithms Density Functional Theory Thermodynamics Cycloaddition Reaction Genetic Algorithms
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Learning To Predict Reaction Conditions: Relationships between Solvent, Molecular Structure, and Catalyst.

Journal of chemical information and modeling Aug 19, 2019
Reaction databases provide a great deal of useful information to assist planning of experiments but do not provide any interpretation or chemical concepts to accompany this information. In this work, reactions are labeled with experimental conditions...
Humans Machine Learning Catalysis Models, Chemical Solvents Chemistry Techniques, Synthetic Cycloaddition Reaction
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