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Breakout sessions were structured around three key discussion points: predicting reaction outcomes, designing synthetic routes and driving the development of new chemistry.
An overall kinetic model for the catalytic reaction was proposed and empirical equations capable of predicting reaction conversion and product yield were presented.
The presence of the requisite functional group through explicit mapping of constituent atoms and bonds makes it possible to infer the role of a given molecule and its components in a reactive process (Figure 7). Figure 7 Mapping components of an instantiated molecule to reactive transformation definition participants can enable a range of inferences relevant to predicting reaction outcome.
Other features that are essential for completing a high-quality genome-scale metabolic model but are not covered by MicrobesFlux include predicting reaction directions based on thermodynamics (step 10), assigning the location of genes and metabolic reactions (step 11), and correlating genes, proteins and metabolic reactions (step 13).
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And the speculation includes (1) mind reading; (2) predicting events which cannot yet be known (3) predicting reactions to those events.
It was possible that an interaction between a perceptual function and a numerical function would predict reaction time, but no apriori predictions were made.
Additionally, the model correctly predicted reaction times from psychophysical experiments.
Geochemical modeling was performed to predict reaction pathways and evaluate reaction kinetics.
The kinetic model shows good agreement with predicted reaction rates.
The TALYS code is only able to accurately predict reaction thresholds.
Results show that the intermediate species is more sensitive to accuracy of the predicted reaction rates than the major species.
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