The discovery of high-performance functional materials is crucial for overcoming technical issues in modern industries. Extensive efforts have been devoted toward accelerating and facilitating this process, not only experimentally but also from the viewpoint of materials design. Recently, machine learning has attracted considerable attention, as it can provide rational guidelines for efficient material exploration without time-consuming iterations or prior human knowledge. In this regard, here we develop an inverse design model based on a deep encoder-decoder architecture for targeted molecular design. Inspired by neural machine language translation, the deep neural network encoder extracts hidden features between molecular structures and their material properties, while the recurrent neural network decoder reconstructs the extracted features into new molecular structures having the target properties. In material design tasks, the proposed fully data-driven methodology successfully learned design rules from the given databases and generated promising light-absorbing molecules and host materials for a phosphorescent organic light-emitting diode by creating new ligands and combinatorial rules.

The n-doped poly(phenanthrenequinone) is electrically conductive to be successfully used as the binder for nano-silicon negative electrodes.

Self-powered and solution-processable halide perovskite-based photodetector exhibited an outstanding on/off photocurrent and superior stability under UVC illumination.

Remove contents from tin …︁ Thiol esters have been successfully synthesized through tin‐free radical carbonylation (see scheme; V‐40=initiator). This approach can be further extended to sequential radical reactions involving cyclization, carbonylation, and trapping of acyl radicals by phenyl benzenethiosulfonate.