AI3SD Video: Discovery of synthesisable organic materials

Steven Bennett
The computational discovery of new materials with useful properties is currently hindered by the difficulty in transitioning from a computational prediction to synthetic realisation. Attempts at experimental validation are often time-consuming, expensive, and frequently, the key bottleneck of material discovery.[1] Porous organic cages (POCs) have been discovered as a possible alternative material for molecular separations, catalysis, and sensing applications.[2] For POCs, a priori property prediction is possible,[3] however, it can be time-consuming and computationally expensive...
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