Knowledge of chemical reaction mechanisms can facilitate catalyst optimization, but extracting that knowledge from a complex system is often challenging. Here, we present a data-intensive method for deriving and then predictively applying a mechanistic model of an enantioselective organic reaction. As a validating case study, we selected an intramolecular dehydrogenative C-N coupling reaction, ...

The Matsuda-Heck reaction, usually performed with palladium catalysts, can be carried out under transition-metal-free conditions in the presence of a KOtBu/DMF couple. This system allows selective and direct synthesis stilbenes from aryldiazonium salts mild temperature (20 °C). Mechanistic studies suggest radical pathway which DMF acts as initiator overall process.

The modelling of Earth observation data is a challenging problem, typically approached by either purely mechanistic or data-driven methods. Mechanistic models encode the domain knowledge and physical rules governing system. Such models, however, need correct specification all interactions between variables in problem appropriate parameterization challenge itself. On other hand, machine learning...

In the literature on dynamical models in cognitive science, two issues have recently caused controversy. First, what is the relation between dynamical and mechanistic models? I will argue that dynamical models can be upgraded to be mechanistic as well, and that there are mechanistic and non-mechanistic dynamical models. Second, there is the issue of explanatory power. Since it is uncontested th...

I sketch a new objective interpretation of probability, called “mechanistic probability”, and more specifically what I call “far-flung frequency (FFF) mechanistic probability”. FFF mechanistic probability is defined in terms of facts about the causal structure of devices and certain sets of collections of frequencies in the actual world. The relevant kind of causal structure is a generalization...

Mechanistic modelling is a common approach to predict design parameters such as flow pattern, pressure drop, or liquid holdup in gas-liquid pipes. This starts with the application of continuity and momentum balance required supplementary relationships close system equations. These additional equations are also called closure which developed experimental results for given conditions. evolved tim...