Nature

InvDesFlow-AL: active learning-based workflow for inverse design of functional materials

The discovery of new materials 1,2 plays a vital role in advancing technological progress and providing essential solutions to global challenges, e.g., photovoltaic and battery materials 3, ...
Nature

Inverse Design Using Goal-Conditioned Reinforcement Learning for Organic Semiconductor ...

We present a machine learning approach for the inverse design of organic semiconductor materials from benzene and thiophene-based polycyclic aromatic compounds (PACs). Inverse design is an efficient ...