Retrosynthesis aims to efficiently plan the synthesis of desirable chemicals by strategically
breaking down molecules into readily available building block compounds. Having a long …

Designing efficient synthetic routes for a target molecule remains a major challenge in
organic synthesis. Atom environments are ideal, stand-alone, chemically meaningful …

Tokenization is an important preprocessing step in natural language processing that may
have a significant influence on prediction quality. This research showed that the traditional …

Abstract Machine learning-assisted retrosynthesis planning aims to utilize machine learning
(ML) algorithms to find synthetic pathways for target compounds. In recent years, with the …

As a continuation of our work on develo** a density functional theory-based p K a
predictor, we present conceptual improvements to our previously published shell model …

Descriptions of molecular environments have many applications in chemoinformatics,
including chemical shift prediction. Hierarchically ordered spherical environment (HOSE) …

In this chapter, we will give a brief introduction to intelligence and automation in organic
synthesis. The chapter includes five main sections. In the first section, selected examples of …

It is clear that the COVID-19 pandemic has brought renewed attention to the urgent need for
the development of efficient strategies for drug discovery and development. In particular …

This chapter includes a tutorial exploring data curation. The tutorial is divided into two
sections devoted to theoretical background, and software applications, respectively, with the …

The origin of life remains unknowable to current science. Scientists cannot see into the
origin of life on Earth, and until humanity discovers life elsewhere in the universe and begin …