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Topology-Driven Generative Completion of Lacunae in Molecular Data
We introduce an approach to the targeted completion of lacunae in molecular data sets which is driven by topological data analysis, such as Mapper algorithm.
Sample-Efficient Generation of Novel Photo-acid Generator Molecules using a Deep Generative Model
Photo-acid generators (PAGs) are compounds that release acids ($H^+$ ions) when exposed to light.
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