Artificial intelligence in reaction prediction and chemical synthesis
V Venkatasubramanian, V Mann - Current Opinion in Chemical Engineering, 2022 - Elsevier
Recent years have seen a sudden spurt in the use of artificial intelligence (AI) methods for
computational reaction modeling and prediction. Given the diversity of the techniques, we
believe it would be helpful to assess them using a broad conceptual framework within which
the different approaches reside. Towards that goal, we categorize the different methods into
symbolic AI, purely data-driven numeric AI, and hybrid AI methods. Symbolic AI-based
approaches require the translation of a priori chemistry knowledge into clearly encoded …
computational reaction modeling and prediction. Given the diversity of the techniques, we
believe it would be helpful to assess them using a broad conceptual framework within which
the different approaches reside. Towards that goal, we categorize the different methods into
symbolic AI, purely data-driven numeric AI, and hybrid AI methods. Symbolic AI-based
approaches require the translation of a priori chemistry knowledge into clearly encoded …
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