Quantum machine learning

Quantum machine learning is the integration of quantum algorithms within machine learning programs. The most common use of the term refers to machine learning algorithms for the analysis of classical data executed on a quantum computer, i.e. quantum-enhanced machine learning. While machine learning algorithms are used to compute immense quantities of data, quantum machine learning utilizes qubits and quantum operations or specialized quantum systems to improve computational speed and data storage done by algorithms in a program. This includes hybrid methods that involve both classical and quantum processing, where computationally difficult subroutines are outsourced to a quantum device. These routines can be more complex in nature and executed faster on a quantum computer. Furthermore, quantum algorithms can be used to analyze quantum states instead of classical data. Beyond quantum computing, the term "quantum machine learning" is also associated with classical ma

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A data-science approach to predict the heat capacity of nanoporous materials

Mehrdad Asgari, Özge Kadioglu, Seyedmohamad Moosavi, Elias Moubarak, Balázs Álmos Novotny, Daniele Ongari, Andres Adolfo Ortega Guerrero, Berend Smit

The heat capacity of a material is a fundamental property of great practical importance. For example, in a carbon capture process, the heat required to regenerate a solid sorbent is directly related to the heat capacity of the material. However, for most materials suitable for carbon capture applications, the heat capacity is not known, and thus the standard procedure is to assume the same value for all materials. In this work, we developed a machine learning approach, trained on density functional theory simulations, to accurately predict the heat capacity of these materials, that is, zeolites, metal-organic frameworks and covalent-organic frameworks. The accuracy of our prediction is confirmed with experimental data. Finally, for a temperature swing adsorption process that captures carbon from the flue gas of a coal-fired power plant, we show that for some materials, the heat requirement is reduced by as much as a factor of two using the correct heat capacity.

NATURE PORTFOLIO2022

Human- and machine-centred designs of molecules and materials for sustainability and decarbonization

Sokseiha Muy, Yang Yu

Data-driven approaches based on high-throughput capabilities and machine learning hold promise in revolutionizing human-centred materials discovery for sustainability and decarbonization. This Review examines the strengths and limitations of different traditional and emerging approaches to demonstrate their inherent connection and highlight the evolving paradigms of materials design. Breakthroughs in molecular and materials discovery require meaningful outliers to be identified in existing trends. As knowledge accumulates, the inherent bias of human intuition makes it harder to elucidate increasingly opaque chemical and physical principles. Moreover, given the limited manual and intellectual throughput of investigators, these principles cannot be efficiently applied to design new materials across a vast chemical space. Many data-driven approaches, following advances in high-throughput capabilities and machine learning, have tackled these limitations. In this Review, we compare traditional, human-centred methods with state-of-the-art, data-driven approaches to molecular and materials discovery. We first introduce the limitations of human-centred Edisonian, model-system and descriptor-based approaches. We then discuss how data-driven approaches can address these limitations by promoting throughput, reducing cognitive overload and biases, and establishing atomistic understanding that is transferable across a broad chemical space. We examine how high-throughput capabilities can be combined with active learning and inverse design to efficiently optimize materials out of millions or an intractable number of candidates. Lastly, we pinpoint challenges to accelerate future workflows and ultimately enable self-driving platforms, which automate and streamline the optimization of molecules and materials in iterative cycles.

NATURE PORTFOLIO2022

Thermally reconfigurable metalens

Anna Archetti, Fateme Kiani Shahvandi, Ren-Jie Lin, Nathanaël Restori, Giulia Tagliabue, Theodoros Tsoulos

Reconfigurable metalenses are compact optical components composed by arrays of meta-atoms that offer unique opportunities for advanced optical systems, from microscopy to augmented reality platforms. Although poorly explored in the context of reconfigurable metalenses, thermo-optical effects in resonant silicon nanoresonators have recently emerged as a viable strategy to realize tunable meta-atoms. In this work, we report the proof-of-concept design of an ultrathin (300 nm thick) and thermo-optically reconfigurable silicon metalens operating at a fixed, visible wavelength (632 nm). Importantly, we demonstrate continuous, linear modulation of the focal-length up to 21% (from 165 mu m at 20 degrees C to 135 mu m at 260 degrees C). Operating under right-circularly polarized light, our metalens exhibits an average conversion efficiency of 26%, close to mechanically modulated devices, and has a diffraction-limited performance. Overall, we envision that, combined with machine-learning algorithms for further optimization of the meta-atoms, thermally reconfigurable metalenses with improved performance will be possible. Also, the generality of this approach could offer inspiration for the realization of active metasurfaces with other emerging materials within field of thermo-nanophotonics.

WALTER DE GRUYTER GMBH2022

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