Background Bioassay data analysis continues to be an essential, routine, yet challenging
task in modern drug discovery and chemical biology research. The challenge is to infer …

Molecular crystals play an important role in several fields of science and technology. They
frequently crystallize in different polymorphs with substantially different physical properties …

The accelerated growth rate of repository entries in crystallographic databases makes it
arduous to identify and classify their prototype structures. The open-source AFLOW …

Abstract Background The Chemistry Development Kit (CDK) is a widely used open source
cheminformatics toolkit, providing data structures to represent chemical concepts along with …

Machine learning, applied to chemical and materials data, is transforming the field of
materials discovery and design, yet significant work is still required to fully take advantage of …

Following on from the success of the previous crystal structure prediction blind tests
(CSP1999, CSP2001, CSP2004 and CSP2007), a fifth such collaborative project (CSP2010) …

Chemical heuristics have been fundamental to the advancement of chemistry and materials
science. These heuristics are typically established by scientists using knowledge and …

We describe the implementation of XtalComp, an efficient, reliable, and open-source library
that tests if two crystal descriptions describe the same underlying structure. The algorithm …

Data science and machine learning in materials science require large datasets of
technologically relevant molecules or materials. Currently, publicly available molecular …

Artificial intelligence and specifically machine learning applications are nowadays used in a
variety of scientific applications and cutting-edge technologies, where they have a …