The age of cognitive computing and artificial intelligence (AI) is just dawning. Inspired by its
successes and promises, several AI ecosystems are blossoming, many of them within the …

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

Batteries are of paramount importance for the energy storage, consumption, and
transportation in the current and future society. Recently machine learning (ML) has …

Artificial intelligence (AI) based approaches are beginning to impact several domains of
human life, science and technology. Polymer informatics is one such domain where AI and …

Rational design of compounds with specific properties requires understanding and fast
evaluation of molecular properties throughout chemical compound space—the huge set of …

The advent of big data and algorithmic developments in the field of machine learning (and
artificial intelligence, in general) have greatly impacted the entire spectrum of physical …

Chemical compound space (CCS), the set of all theoretically conceivable combinations of
chemical elements and (meta-) stable geometries that make up matter, is colossal. The first …

Polymer Genome is a web-based machine-learning capability to perform near-
instantaneous predictions of a variety of polymer properties. The prediction models are …

For many systems in science and engineering, the governing differential equation is either
not known or known in an approximate sense. Analyses and design of such systems are …

Predicting the properties of a material from the arrangement of its atoms is a fundamental
goal in materials science. While machine learning has emerged in recent years as a new …