Alán Aspuru‐Guzik

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules.

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

Inverse molecular design using machine learning: Generative models for matter engineering

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

Quantum computational chemistry

One of the most promising suggested applications of quantum computing is solving classically intractable chemistry problems. This may help to answer unresolved questions about p...

A variational eigenvalue solver on a photonic quantum processor

Simulated Quantum Computation of Molecular Energies

The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrat...

Noisy intermediate-scale quantum algorithms

A universal fault-tolerant quantum computer that can efficiently solve problems such as integer factorization and unstructured database search requires millions of qubits with l...

Deep learning enables rapid identification of potent DDR1 kinase inhibitors

Rational design of layered oxide materials for sodium-ion batteries

Layering the charge Layered metal oxides such as lithium cobalt oxide have attracted great attention for rechargeable batteries. In lithium cells, only the octahedral structure ...