4 papers
El Agente: An Autonomous Agent for Quantum Chemistry
Yunheng Zou, Austin H. Cheng, Abdulrahman Aldossary +13
Computational chemistry tools are widely used to study the behaviour of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and cha…
Chemically Motivated Simulation Problems are Efficiently Solvable by a Quantum Computer
Philipp Schleich, Lasse Bjørn Kristensen, Jorge A. Campos Gonzalez Angulo +6
Simulating chemical systems is highly sought after and computationally challenging, as the number of degrees of freedom increases exponentially with the size of the system. Quantum…
Faster Algorithmic Quantum and Classical Simulations by Corrected Product Formulas
Mohsen Bagherimehrab, Luis Mantilla Calderon, Dominic W. Berry +6
Hamiltonian simulation using product formulas is arguably the most straightforward and practical approach for algorithmic simulation of a quantum system's dynamics on a quantum com…
Spiers Memorial Lecture: How to do impactful research in artificial intelligence for chemistry and materials science
Austin Cheng, Cher Tian Ser, Marta Skreta +8
Machine learning has been pervasively touching many fields of science. Chemistry and materials science are no exception. While machine learning has been making a great impact, it i…