Scientific discovery in the age of artificial intelligence
Artificial intelligence (AI) is being increasingly integrated into scientific discovery to augment
and accelerate research, hel** scientists to generate hypotheses, design experiments …
and accelerate research, hel** scientists to generate hypotheses, design experiments …
Generative models as an emerging paradigm in the chemical sciences
Traditional computational approaches to design chemical species are limited by the need to
compute properties for a vast number of candidates, eg, by discriminative modeling …
compute properties for a vast number of candidates, eg, by discriminative modeling …
Recent advances and applications of deep learning methods in materials science
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 …
rapidly emerging applications spanning atomistic, image-based, spectral, and textual data …
Design of functional and sustainable polymers assisted by artificial intelligence
Artificial intelligence (AI)-based methods continue to make inroads into accelerated
materials design and development. Here, we review AI-enabled advances made in the …
materials design and development. Here, we review AI-enabled advances made in the …
Applied machine learning as a driver for polymeric biomaterials design
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 …
products is similarly pervasive. Despite this, the diversity in commercial polymers used in …
Molecular representations in AI-driven drug discovery: a review and practical guide
The technological advances of the past century, marked by the computer revolution and the
advent of high-throughput screening technologies in drug discovery, opened the path to the …
advent of high-throughput screening technologies in drug discovery, opened the path to the …
Molecular characterization of polymer networks
Polymer networks are complex systems consisting of molecular components. Whereas the
properties of the individual components are typically well understood by most chemists …
properties of the individual components are typically well understood by most chemists …
SELFIES and the future of molecular string representations
Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad
applications to challenging tasks in chemistry and materials science. Examples include the …
applications to challenging tasks in chemistry and materials science. Examples include the …
Polymer informatics: Current status and critical next steps
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 …
human life, science and technology. Polymer informatics is one such domain where AI and …
Polymer networks: from plastics and gels to porous frameworks
Polymer networks, which are materials composed of many smaller components—referred to
as “junctions” and “strands”—connected together via covalent or non‐covalent …
as “junctions” and “strands”—connected together via covalent or non‐covalent …