This review discussed the dilemma of small data faced by materials machine learning. First,
we analyzed the limitations brought by small data. Then, the workflow of materials machine …

Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …

Analysis of electron wavefunction is a key component of quantum chemistry investigations
and is indispensable for the practical research of many chemical problems. After more than …

Density functional theory (DFT) plays a pivotal role in chemical and materials science
because of its relatively high predictive power, applicability, versatility, and computational …

In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …

Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural
sciences. Today, AI has started to advance natural sciences by improving, accelerating, and …

Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …

Data‐driven epoch, the development of machine learning (ML) in materials and device
design is an irreversible trend. Its ability and efficiency to handle nonlinear and game …

Deep learning methods outperform human capabilities in pattern recognition and data
processing problems and now have an increasingly important role in scientific discovery. A …