An Intelligent, User‐Inclusive Pipeline for Organic Semiconductor Design

Data-guided methodologies for designing new materials are developing apace, yet advances organic crystals have been infrequent. For the case of crystals, data-guided design platforms involve two problems: need to construct regression models that can predict solid-state properties from molecular structures alone and vast number satisfy a targeted property. In this paper, pipeline is presented molecules with electronic properties. Here, first problem overcome by means novel visualization method band structure data, which allows user specify their preferences simplify creation required models. The second allowing intervention in selection final molecule subsequent synthesis. effectiveness demonstrated using it simple bandgap impressive dispersion. This on basis genuine properties, its emphasis user-inclusivity, easily be applied collaborative or industry settings.