The COVID-19 pandemic has emphasized the need for novel drug discovery process.
However, the journey from conceptualizing a drug to its eventual implementation in clinical …

Rechargeable batteries have become indispensable implements in our daily life and are
considered a promising technology to construct sustainable energy systems in the future …

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics
simulations using machine learning potentials known as Deep Potential (DP) models. This …

Physics-informed neural networks (PINNs) have been popularized as a deep learning
framework that can seamlessly synthesize observational data and partial differential …

Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

Deep learning (DL) is one of the fastest-growing topics in materials data science, with
rapidly emerging applications spanning atomistic, image-based, spectral, and textual data …

Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …

As a result of global sustainable development, natural fiber composites (NFCs) have
become increasingly attractive due to their remarkable performance, novel functionality, and …

Solid-state batteries offer an alternative promising power source for electric vehicles.
However, the interfacial mechanical stability of inorganic electrolytes is inferior to that of …