Treffer: Human versus Robots in the Discovery and Crystallization of Gigantic Polyoxometalates.

The discovery of new gigantic molecules formed by self-assembly and crystal growth is challenging as it combines two contingent events; first is the formation of a new molecule, and second its crystallization. Herein, we construct a workflow that can be followed manually or by a robot to probe the envelope of both events and employ it for a new polyoxometalate cluster, Na<subscript>6</subscript>[Mo<subscript>120</subscript>Ce<subscript>6</subscript>O<subscript>366</subscript>H<subscript>12</subscript>(H<subscript>2</subscript>O)<subscript>78</subscript>]⋅200 H<subscript>2</subscript>O ( 1) which has a trigonal-ring type architecture (yield 4.3 % based on Mo). Its synthesis and crystallization was probed using an active machine-learning algorithm developed by us to explore the crystallization space, the algorithm results were compared with those obtained by human experimenters. The algorithm-based search is able to cover ca. 9 times more crystallization space than a random search and ca. 6 times more than humans and increases the crystallization prediction accuracy to 82.4±0.7 % over 77.1±0.9 % from human experimenters. [ABSTRACT FROM AUTHOR]

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