The research program in my group is focused on employing computational simulations, big data analytics, and machine learning to characterize, understand, and design new soft materials. We investigate the fundamental structure-property relationships at the molecular-level resolution. Specifically, we are interested in (i) semiconductive polymers with potential applications in wearable devices and soft robotics, (ii) peptides, proteins, and RNAs as therapeutic agents, and (iii) impacts of addictives/solvents in microplastics on human health. We also developed all-atom and coarse-grained molecular models for macromolecules such as polymers, proteins, RNAs, etc. Our work would complement the experimental study and further provide insight into materials design, processing, and application in an efficient and sustainable way.