Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …

Polymers are ubiquitous to almost every aspect of modern society and their use in medical
products is similarly pervasive. Despite this, the diversity in commercial polymers used in …

Abstract The Computational 2D Materials Database (C2DB) is a highly curated open
database organising a wealth of computed properties for more than 4000 atomically thin two …

Machine learning (ML) is a field of computer science that uses algorithms and techniques for
automating solutions to complex problems that are hard to program using conventional …

Abstract Machine learning is a powerful tool that can provide a way to revolutionize the
material science. Its use for the designing and screening of materials for polymer solar cells …

In the space of only a few years, deep generative modeling has revolutionized how we think
of artificial creativity, yielding autonomous systems which produce original images, music …

In the past few years, de novo molecular design has increasingly been using generative
models from the emergent field of Deep Learning, proposing novel compounds that are …

With the development of modern society, the requirement for energy has become
increasingly important on a global scale. Therefore, the exploration of novel materials for …

Theoretical simulations of electronic excitations and associated processes in molecules are
indispensable for fundamental research and technological innovations. However, such …

Machine learning (ML) methods are being used in almost every conceivable area of
electronic structure theory and molecular simulation. In particular, ML has become firmly …