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Current Opinion in Structural Biology

Impact of quantum and neuromorphic computing on biomolecular simulations: Current status and perspectives

Sandra Diaz-Pier, Paolo Carloni

Published May 24, 2024• 6 citations
Publisher

Abstract

New high-performance computing architectures are becoming operative, in addition to exascale computers. Quantum computers (QC) solve optimization problems with unprecedented efficiency and speed, while neuromorphic hardware (NMH) simulates neural network dynamics. Albeit, at the moment, both find no practical use in all atom biomolecular simulations, QC might be exploited in the not-too-far future to simulate systems for which electronic degrees of freedom play a key and intricate role for biological function, whereas NMH might accelerate molecular dynamics simulations with low energy consumption. Machine learning and artificial intelligence algorithms running on NMH and QC could assist in the analysis of data and speed up research. If these implementations are successful, modular supercomputing could further dramatically enhance the overall computing capacity by combining highly optimized software tools into workflows, linking these architectures to exascale computers.

DOI
10.1016/j.sbi.2024.102817

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New high-performance computing architectures are becoming operative, in addition to exascale computers. Quantum computers (QC) solve optimization problems with unprecedented efficiency and speed, while neuromorphic hardware (NMH) simulates neural network dynamics. Albeit, at the moment, both find no practical use in all atom biomolecular simulations, QC might be exploited in the not-too-far future to simulate systems for which electronic degrees of freedom play a key and intricate role for biological function, whereas NMH might accelerate molecular dynamics simulations with low energy consumption. Machine learning and artificial intelligence algorithms running on NMH and QC could assist in the analysis of data and speed up research. If these implementations are successful, modular supercomputing could further dramatically enhance the overall computing capacity by combining highly optimized software tools into workflows, linking these architectures to exascale computers.
The convergence of quantum computing and neuromorphic engineering represents a promising frontier for next-generation artificial intelligence. Hybrid quantum-neuromorphic intelligence is emerging as an alternative to conventional von Neumann computing by combining the strengths of both paradigms. Quantum systems provide powerful capabilities for optimization, simulation, and complex problem solving, while neuromorphic systems enable energy-efficient, event-driven processing inspired by biological neural networks. Their integration offers new opportunities to address challenges related to computational complexity, scalability, energy consumption, and adaptive learning. Quantum machine learning, quantum neural networks, spiking neural networks, hybrid optimization approaches, and applications in healthcare, smart cities, cybersecurity, and autonomous systems. It also highlights explainability, ethical considerations, and future research directions, concluding that quantum-neuromorphic intelligence could become a key enabler of future AI industries and advanced intelligent systems.
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