Artificial intelligence (AI) is being increasingly integrated into scientific discovery to augment
and accelerate research, hel** scientists to generate hypotheses, design experiments …

Electrocatalysts and photocatalysts are key to a sustainable future, generating clean fuels,
reducing the impact of global warming, and providing solutions to environmental pollution …

Novel functional materials enable fundamental breakthroughs across technological
applications from clean energy to information processing,,,,,,,,,–. From microchips to batteries …

Technologies such as batteries, biomaterials and heterogeneous catalysts have functions
that are defined by mixtures of molecular and mesoscale components. As yet, this multi …

Here we summarize recent progress in machine learning for the chemical sciences. We
outline machine-learning techniques that are suitable for addressing research questions in …

Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …

We report a method to convert discrete representations of molecules to and from a
multidimensional continuous representation. This model allows us to generate new …

The discovery of new materials can bring enormous societal and technological progress. In
this context, exploring completely the large space of potential materials is computationally …

Over the last decades, excellent computational chemistry tools have been developed.
Integrating them into a single platform with enhanced accessibility could help reaching their …

An oracle that correctly predicts the outcome of every particle physics experiment, the
products of every possible chemical reaction or the function of every protein would …