Drug discovery and development affects various aspects of human health and dramatically
impacts the pharmaceutical market. However, investments in a new drug often go …

The field of computational chemistry has seen a significant increase in the integration of
machine learning concepts and algorithms. In this Perspective, we surveyed 179 open …

General conditions for organic reactions are important but rare, and efforts to identify them
usually consider only narrow regions of chemical space. Discovering more general reaction …

Raman spectroscopy has been widely used to provide the structural fingerprint for molecular
identification. Due to interference from coexisting components, noise, baseline, and …

Solution-processed colloidal quantum dot light-emitting diodes (QLEDs) have received
significant attention as a new route for optoelectronic applications. However, there are …

Accurate prediction of reactivity and selectivity provides the desired guideline for synthetic
development. Due to the high-dimensional relationship between molecular structure and …

The problem of human trust is one of the most fundamental problems in applied artificial
intelligence in drug discovery. In silico models have been widely used to accelerate the …

The discovery of superior molecular solutions through computational methods is critical for
innovative technologies and their role in addressing pressing resources, health, and …

The growth of catalytic asymmetric C–H bond activation reactions, as well as that in a
seemingly disparate domain like machine learning (ML), has been unprecedented. In due …

Motivation As the third-generation sequencing technology, nanopore sequencing has been
used for high-throughput sequencing of DNA, RNA, and even proteins. Recently, many …