One aspirational goal of computational chemistry is to predict potent and drug-like binders
for any protein, such that only those that bind are synthesized. In this Roadmap, we describe …

Abstract Machine learning has the potential to accelerate materials discovery by accurately
predicting materials properties at a low computational cost. However, the model inputs …

Organic synthesis is one of the key stumbling blocks in medicinal chemistry. A necessary
yet unsolved step in planning synthesis is solving the forward problem: Given reactants and …

Accurate forecasting of lithium-ion battery performance is essential for easing consumer
concerns about the safety and reliability of electric vehicles. Most research on battery health …

During the coronavirus disease 2019 (COVID-19) pandemic, a wave of rapid and collaborative
drug discovery efforts took place in academia and industry, culminating in several …

According to classical electrolyte theories interactions in dilute (low ion density) electrolytes
decay exponentially with distance, with the Debye screening length the characteristic length …

Forecasting the state of health and remaining useful life of Li-ion batteries is an unsolved
challenge that limits technologies such as consumer electronics and electric vehicles. Here, we …

Intracellular phase separation of proteins into biomolecular condensates is increasingly
recognized as a process with a key role in cellular compartmentalization and regulation. …

To the Editor—In 2002 and 2003 the SARS-CoV pandemic paralysed the Far East 1. However,
drug discovery efforts into the virus largely halted after the crisis subsided. The COVID-19 …

An important question in understanding the structure of ionic liquids is whether ions are truly
“free” and mobile, which would correspond to a concentrated ionic melt, or are rather “bound…