RESUMO
Being able to predict molecular properties and interactions is of utmost interest for academia as well as industry. But the vast complexity of strongly correlated molecular systems limits the performance of classical algorithms. In contrast, quantum computation has the potential to be a game changer in the field of molecular simulations. Despite the hope in quantum computation, the capabilities of current quantum computers are still insufficient for handling molecular systems of interest. In this paper, we propose a variational ansatz for today's noisy quantum computers to calculate the ground state with the help of imaginary time evolution. Although the imaginary time evolution operator is not unitary, it can be implemented on a quantum computer by a linear decomposition and subsequent Taylor series expansion. This has the advantage that only a set of shallow circuits needs to be computed on a quantum computer. The parallel nature of this algorithm can be exploited to speed-up simulations even further, if a privileged access to quantum computers is granted.
RESUMO
Artificial intelligence and machine learning have demonstrated their potential role in predictive chemistry and synthetic planning of small molecules; there are at least a few reports of companies employing in silico synthetic planning into their overall approach to accessing target molecules. A data-driven synthesis planning program is one component being developed and evaluated by the Machine Learning for Pharmaceutical Discovery and Synthesis (MLPDS) consortium, comprising MIT and 13 chemical and pharmaceutical company members. Together, we wrote this perspective to share how we think predictive models can be integrated into medicinal chemistry synthesis workflows, how they are currently used within MLPDS member companies, and the outlook for this field.
