Data-driven de novo design of super-adhesive hydrogels.

Abstract

Data-driven methodologies have transformed the discovery and prediction of hard materials with well-defined atomic structures by leveraging standardized datasets, enabling accurate property predictions and facilitating efficient exploration of design spaces1-3. However, their application to soft materials remains challenging because of complex, multiscale structure-property relationships4-6. Here we present a data-driven approach that integrates data mining, experimentation and machine learning to design high-performance adhesive hydrogels from scratch, tailored for demanding underwater environments. By leveraging protein databases, we developed a descriptor strategy to statistically replicate protein sequence patterns in polymer strands by ideal random copolymerization, enabling targeted hydrogel design and dataset construction. Using machine learning, we optimized hydrogel formulations from an initial dataset of 180 bioinspired hydrogels, achieving remarkable improvements in adhesive strength, with a maximum value exceeding 1 MPa. These super-adhesive hydrogels hold immense potential across diverse applications, from biomedical engineering to deep-sea exploration, marking a notable advancement in data-driven innovation for soft materials.