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Mining the C-C Cross-Coupling Genome using Machine Learning
Applications of machine-learning (ML) techniques to the study of catalytic processes have begun to appear in the literature with increasing frequency. The computational speed up... -
Mining the C-C Cross-Coupling Genome using Machine Learning
Applications of machine-learning (ML) techniques to the study of catalytic processes have begun to appear in the literature with increasing frequency. The computational speed up... -
Machine learning meets volcano plots: Computational discovery of cross-coupli...
The application of modern machine learning to challenges in atomistic simulation is gaining attraction. We present new machine learning models that can predict the energy of the... -
Mining the C-C Cross-Coupling Genome using Machine Learning
Applications of machine-learning (ML) techniques to the study of catalytic processes have begun to appear in the literature with increasing frequency. The computational speed up... -
Genetic optimization of homogeneous catalysts
We present the NaviCatGA package, a versatile genetic algorithm capable of optimizing molecular catalyst structures using well-suited fitness functions to achieve a set of...
