Chirality-assisted enhancement of tripartite entanglement in waveguide QED.

We study the generation and control of genuine tripartite entanglement among quantum emitters (QEs) that are side-coupled to one-dimensional spin-momentum locked (or chiral) waveguides. By applying the machinery of Fock state master equations along with the recently proposed concurrence fill measure of tripartite entanglement [S. Xie and J. H. Eberly, Phys. Rev. Lett. 127, 040403 (2021)], we analyze how three-photon Gaussian wavepackets can distribute entanglement among two and three QEs. We show that with a five times larger waveguide decay rate in the right direction as compared to the left direction, the maximum value of tripartite entanglement can be elevated by 35 % as compared to the symmetric scenario where both left, and right direction decay rates are equal. Additionally, chirality can maintain the tripartite entanglement for longer than the corresponding symmetric decay rate. Finally, we study the influence of detunings and spontaneous emission on the resulting entanglement. We envision quantum networking and long-distance quantum communication as two main areas of applications of this work.

Sculpting ultrastrong light-matter coupling through spatial matter structuring.

The central theme of cavity quantum electrodynamics is the coupling of a single optical mode with a single matter excitation, leading to a doublet of cavity polaritons which govern the optical properties of the coupled structure. Especially in the ultrastrong coupling regime, where the ratio of the vacuum Rabi frequency and the quasi-resonant carrier frequency of light, ΩR/ω c, approaches unity, the polariton doublet bridges a large spectral bandwidth 2ΩR, and further interactions with off-resonant light and matter modes may occur. The resulting multi-mode coupling has recently attracted attention owing to the additional degrees of freedom for designing light-matter coupled resonances, despite added complexity. Here, we experimentally implement a novel strategy to sculpt ultrastrong multi-mode coupling by tailoring the spatial overlap of multiple modes of planar metallic THz resonators and the cyclotron resonances of Landau-quantized two-dimensional electrons, on subwavelength scales. We show that similarly to the selection rules of classical optics, this allows us to suppress or enhance certain coupling pathways and to control the number of light-matter coupled modes, their octave-spanning frequency spectra, and their response to magnetic tuning. This offers novel pathways for controlling dissipation, tailoring quantum light sources, nonlinearities, correlations as well as entanglement in quantum information processing.

Novel method for identifying the heaviest QED atom.

QED atoms are composed of unstructured and point-like lepton pairs bound together by the electromagnetic force. The smallest and heaviest QED atom is formed by a τ+τ- pair. Currently, the only known atoms of this type are the e+e- and µ+e- atoms, which were discovered 64 years ago and remain the sole examples found thus far. We demonstrate that the Jτ (τ+τ- atom with JPC=1--) atom signal can be observed with a significance larger than 5σ including both statistical and systematic uncertainties, via. the process e+e-→X+Y-Ɇ (X,Y=e,µ,π,K, or ρ, and Ɇ is the missing energy due to unobserved neutrinos) with 1.5ab-1 data taken around the τ pair production threshold. The τ lepton mass can be measured with a precision of 1 keV with the same data sample. This is within one year's running time of the proposed super tau-charm facility in China or super charm-tau factory in Russia.

Fried-Yennie Gauge in Pseudo-QED.

The Fried-Yennie gauge is a covariant gauge for which the mass-shell renormalization procedure can be performed without introducing spurious infrared divergences to the theory. It is usually applied in calculations in regular Quantum Electrodynamics (QED), but it is particularly interesting when employed in the framework of pseudo-QED (PQED), where fermions are constrained to 2 + 1 dimensions while the dynamical fields interacting with these fermions live in the bulk of a 3 + 1 space. In this context, the gauge parameter can be adjusted to match the power of the external momentum in the denominator of the photon propagator, simplifying the infrared region without the need for a photon mass. In this work, we apply this machinery, for the first time, to PQED, generalizing the procedure to calculate the self energy in arbitrary dimensions, allowing, of course, for different dimensionalities of fermions and gauge fields.

De Novo Drug Design Using Transformer-Based Machine Translation and Reinforcement Learning of an Adaptive Monte Carlo Tree Search.

The discovery of novel therapeutic compounds through de novo drug design represents a critical challenge in the field of pharmaceutical research. Traditional drug discovery approaches are often resource intensive and time consuming, leading researchers to explore innovative methods that harness the power of deep learning and reinforcement learning techniques. Here, we introduce a novel drug design approach called drugAI that leverages the Encoder-Decoder Transformer architecture in tandem with Reinforcement Learning via a Monte Carlo Tree Search (RL-MCTS) to expedite the process of drug discovery while ensuring the production of valid small molecules with drug-like characteristics and strong binding affinities towards their targets. We successfully integrated the Encoder-Decoder Transformer architecture, which generates molecular structures (drugs) from scratch with the RL-MCTS, serving as a reinforcement learning framework. The RL-MCTS combines the exploitation and exploration capabilities of a Monte Carlo Tree Search with the machine translation of a transformer-based Encoder-Decoder model. This dynamic approach allows the model to iteratively refine its drug candidate generation process, ensuring that the generated molecules adhere to essential physicochemical and biological constraints and effectively bind to their targets. The results from drugAI showcase the effectiveness of the proposed approach across various benchmark datasets, demonstrating a significant improvement in both the validity and drug-likeness of the generated compounds, compared to two existing benchmark methods. Moreover, drugAI ensures that the generated molecules exhibit strong binding affinities to their respective targets. In summary, this research highlights the real-world applications of drugAI in drug discovery pipelines, potentially accelerating the identification of promising drug candidates for a wide range of diseases.

Geometric Phase of a Transmon in a Dissipative Quantum Circuit.

Superconducting circuits reveal themselves as promising physical devices with multiple uses. Within those uses, the fundamental concept of the geometric phase accumulated by the state of a system shows up recurrently, as, for example, in the construction of geometric gates. Given this framework, we study the geometric phases acquired by a paradigmatic setup: a transmon coupled to a superconductor resonating cavity. We do so both for the case in which the evolution is unitary and when it is subjected to dissipative effects. These models offer a comprehensive quantum description of an anharmonic system interacting with a single mode of the electromagnetic field within a perfect or dissipative cavity, respectively. In the dissipative model, the non-unitary effects arise from dephasing, relaxation, and decay of the transmon coupled to its environment. Our approach enables a comparison of the geometric phases obtained in these models, leading to a thorough understanding of the corrections introduced by the presence of the environment.

Reduced QED with Few Planes and Fermion Gap Generation.

The formalism of reduced quantum electrodynamics is generalized to the case of heterostructures composed of a few atomically thick layers, and the corresponding effective (2+1)-dimensional gauge theory is formulated. This dimensionally reduced theory describes charged fermions confined to N planes and contains N vector fields with Maxwell's action modified by non-local form factors whose explicit form is determined. Taking into account the polarization function, the explicit formulae for the screened electromagnetic interaction are presented in the case of two and three layers. For a heterostructure with two atomically thick layers and charged fermions described by the massless Dirac equation, the dynamical gap generation of the excitonic type is studied. It is found that additional screening due to the second layer increases the value of the critical coupling constant for the gap generation compared to that in graphene.

Ancilla-Assisted Generation of Photons from Vacuum via Time-Modulation of Extracavity Qubit.

We propose a scheme for the generation of photons from a vacuum via time-modulation of a quantum system indirectly coupled to the cavity field through some ancilla quantum subsystem. We consider the simplest case when the modulation is applied to an artificial two-level atom (we call 't-qubit', that can be located even outside the cavity), while the ancilla is a stationary qubit coupled via the dipole interaction both to the cavity and t-qubit. We find that tripartite entangled states with a small number of photons can be generated from the system ground state under resonant modulations, even when the t-qubit is far detuned from both the ancilla and the cavity, provided its bare and modulation frequencies are properly adjusted. We attest our approximate analytic results by numeric simulations and show that photon generation from vacuum persists in the presence of common dissipation mechanisms.

Collective Microwave Response for Multiple Gate-Defined Double Quantum Dots.

We fabricate and characterize a hybrid quantum device that consists of five gate-defined double quantum dots (DQDs) and a high-impedance NbTiN transmission resonator. The controllable interactions between DQDs and the resonator are spectroscopically explored by measuring the microwave transmission through the resonator in the detuning parameter space. Utilizing the high tunability of the system parameters and the high cooperativity (Ctotal > 17.6) interaction between the qubit ensemble and the resonator, we tune the charge-photon coupling and observe the collective microwave response changing from linear to nonlinear. Our results present the maximum number of DQDs coupled to a resonator and manifest a potential platform for scaling up qubits and studying collective quantum effects in semiconductor-superconductor hybrid cavity quantum electrodynamics systems.

Effects of Ultra-Weak Fractal Electromagnetic Signals on Malassezia furfur.

Malassezia spp. are dimorphic, lipophilic fungi that are part of the normal human cutaneous commensal microbiome. However, under adverse conditions, these fungi can be involved in various cutaneous diseases. In this study, we analysed the effect of ultra-weak fractal electromagnetic (uwf-EMF) field exposure (12.6 nT covering 0.5 to 20 kHz) on the growth dynamics and invasiveness of M. furfur. The ability to modulate inflammation and innate immunity in normal human keratinocytes was also investigated. Using a microbiological assay, it was possible to demonstrate that, under the influence of uwf-EMF, the invasiveness of M. furfur was drastically reduced (d = 2.456, p < 0.001), while at the same time, its growth dynamic after 72 h having been in contact with HaCaT cells both without (d = 0.211, p = 0.390) and with (d = 0.118, p = 0.438) uwf-EM exposure, were hardly affected. Real-time PCR analysis demonstrated that a uwf-EMF exposure is able to modulate human-ß-defensin-2 (hBD-2) in treated keratinocytes and at the same time reduce the expression of proinflammatory cytokines in human keratinocytes. The findings suggest that the underlying principle of action is hormetic in nature and that this method might be an adjunctive therapeutic tool to modulate the inflammatory properties of Malassezia in related cutaneous diseases. The underlying principle of action becomes understandable by means of quantum electrodynamics (QED). Given that living systems consist mainly of water and within the framework of QED, this water, as a biphasic system, provides the basis for electromagnetic coupling. The oscillatory properties of water dipoles modulated by weak electromagnetic stimuli not only affect biochemical processes, but also pave the way for a more general understanding of the observed nonthermal effects in biota.

Explore drug-like space with deep generative models.

The process of design/discovery of drugs involves the identification and design of novel molecules that have the desired properties and bind well to a given disease-relevant target. One of the main challenges to effectively identify potential drug candidates is to explore the vast drug-like chemical space to find novel chemical structures with desired physicochemical properties and biological characteristics. Moreover, the chemical space of currently available molecular libraries is only a small fraction of the total possible drug-like chemical space. Deep molecular generative models have received much attention and provide an alternative approach to the design and discovery of molecules. To efficiently explore the drug-like space, we first constructed the drug-like dataset and then performed the generative design of drug-like molecules using a Conditional Randomized Transformer approach with the molecular access system (MACCS) fingerprint as a condition and compared it with previously published molecular generative models. The results show that the deep molecular generative model explores the wider drug-like chemical space. The generated drug-like molecules share the chemical space with known drugs, and the drug-like space captured by the combination of quantitative estimation of drug-likeness (QED) and quantitative estimate of protein-protein interaction targeting drug-likeness (QEPPI) can cover a larger drug-like space. Finally, we show the potential application of the model in design of inhibitors of MDM2-p53 protein-protein interaction. Our results demonstrate the potential application of deep molecular generative models for guided exploration in drug-like chemical space and molecular design.

Vibration induced transparency: Simulating an optomechanical system via the cavity QED setup with a movable atom.

We simulate an optomechanical system via a cavity QED scenario with a movable atom and investigate its application in the tiny mass sensing. We find that the steady-state solution of the system exhibits a multiple stability behavior, which is similar to that in the optomechanical system. We explain this phenomenon by the opto-mechanical interaction term in the effective Hamiltonian. Due to the dressed states formed by the effective coupling between the vibration degree of the atom and the optical mode in the cavity, we observe a narrow transparent window in the output field. We utilize this vibration induced transparency phenomenon to perform the tiny mass sensing. We hope our study will broaden the application of the cavity QED system to quantum technologies.

Few-mode field quantization for multiple emitters.

The control of the interaction between quantum emitters using nanophotonic structures holds great promise for quantum technology applications, while its theoretical description for complex nanostructures is a highly demanding task as the electromagnetic (EM) modes form a high-dimensional continuum. We here introduce an approach that permits a quantized description of the full EM field through a small number of discrete modes. This extends the previous work in ref. (I. Medina, F. J. García-Vidal, A. I. Fernández-Domínguez, and J. Feist, "Few-mode field quantization of arbitrary electromagnetic spectral densities," Phys. Rev. Lett., vol. 126, p. 093601, 2021) to the case of an arbitrary number of emitters, without any restrictions on the emitter level structure or dipole operators. The low computational demand of this method makes it suitable for studying dynamics for a wide range of parameters. We illustrate the power of our approach for a system of three emitters placed within a hybrid metallodielectric photonic structure and show that excitation transfer is highly sensitive to the properties of the hybrid photonic-plasmonic modes.

V-Dock: Fast Generation of Novel Drug-like Molecules Using Machine-Learning-Based Docking Score and Molecular Optimization.

We propose a computational workflow to design novel drug-like molecules by combining the global optimization of molecular properties and protein-ligand docking with machine learning. However, most existing methods depend heavily on experimental data, and many targets do not have sufficient data to train reliable activity prediction models. To overcome this limitation, protein-ligand docking calculations must be performed using the limited data available. Such docking calculations during molecular generation require considerable computational time, preventing extensive exploration of the chemical space. To address this problem, we trained a machine-learning-based model that predicted the docking energy using SMILES to accelerate the molecular generation process. Docking scores could be accurately predicted using only a SMILES string. We combined this docking score prediction model with the global molecular property optimization approach, MolFinder, to find novel molecules exhibiting the desired properties with high values of predicted docking scores. We named this design approach V-dock. Using V-dock, we efficiently generated many novel molecules with high docking scores for a target protein, a similarity to the reference molecule, and desirable drug-like and bespoke properties, such as QED. The predicted docking scores of the generated molecules were verified by correlating them with the actual docking scores.

Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions.

Drug-likeness quantification is useful for screening drug candidates. Quantitative estimates of drug-likeness (QED) are commonly used to assess quantitative drug efficacy but are not suitable for screening compounds targeting protein-protein interactions (PPIs), which have recently gained attention. Therefore, we developed a quantitative estimate index for compounds targeting PPIs (QEPPI), specifically for early-stage screening of PPI-targeting compounds. QEPPI is an extension of the QED method for PPI-targeting drugs that models physicochemical properties based on the information available for drugs/compounds, specifically those reported to act on PPIs. FDA-approved drugs and compounds in iPPI-DB, which comprise PPI inhibitors and stabilizers, were evaluated using QEPPI. The results showed that QEPPI is more suitable than QED for early screening of PPI-targeting compounds. QEPPI was also considered an extended concept of the "Rule-of-Four" (RO4), a PPI inhibitor index. We evaluated the discriminatory performance of QEPPI and RO4 for datasets of PPI-target compounds and FDA-approved drugs using F-score and other indices. The F-scores of RO4 and QEPPI were 0.451 and 0.501, respectively. QEPPI showed better performance and enabled quantification of drug-likeness for early-stage PPI drug discovery. Hence, it can be used as an initial filter to efficiently screen PPI-targeting compounds.

Making ab initio QED functional(s): Nonperturbative and photon-free effective frameworks for strong light-matter coupling.

Strong light-matter coupling provides a promising path for the control of quantum matter where the latter is routinely described from first principles. However, combining the quantized nature of light with this ab initio tool set is challenging and merely developing as the coupled light-matter Hilbert space is conceptually different and computational cost quickly becomes overwhelming. In this work, we provide a nonperturbative photon-free formulation of quantum electrodynamics (QED) in the long-wavelength limit, which is formulated solely on the matter Hilbert space and can serve as an accurate starting point for such ab initio methods. The present formulation is an extension of quantum mechanics that recovers the exact results of QED for the zero- and infinite-coupling limit and the infinite-frequency as well as the homogeneous limit, and we can constructively increase its accuracy. We show how this formulation can be used to devise approximations for quantum-electrodynamical density-functional theory (QEDFT), which in turn also allows us to extend the ansatz to the full minimal-coupling problem and to nonadiabatic situations. Finally, we provide a simple local density-type functional that takes the strong coupling to the transverse photon degrees of freedom into account and includes the correct frequency and polarization dependence. This QEDFT functional accounts for the quantized nature of light while remaining computationally simple enough to allow its application to a large range of systems. All approximations allow the seamless application to periodic systems.

Heat transport through a two-level system embedded between two harmonic resonators.

We investigate heat transport through an assembly consisting of a two-level system coupled between two harmonic oscillators, which is described by the quantum Rabi model, as a prototype of nanoscale heat devices using controllable multi-level systems. Using the noninteracting-blip approximation, we find that the linear thermal conductance shows a characteristic temperature dependence with a two-peak structure. We also show that heat transport is sensitive to model parameters for weak system-bath coupling and strong hybridization between the two-level system and the harmonic oscillators. This property characteristic of the multi-level system is advantageous for applications such as a heat transistor, and can be examined in superconducting circuits.

Strong Coupling between Localized Surface Plasmons and Molecules by Coupled Cluster Theory.

Plasmonic nanocavities enable the confinement of molecules and electromagnetic fields within nanometric volumes. As a consequence, the molecules experience a remarkably strong interaction with the electromagnetic field to such an extent that the quantum states of the system become hybrids between light and matter: polaritons. Here, we present a nonperturbative method to simulate the emerging properties of such polaritons: it combines a high-level quantum chemical description of the molecule with a quantized description of the localized surface plasmons in the nanocavity. We apply the method to molecules of realistic complexity in a typical plasmonic nanocavity, featuring also a subnanometric asperity (picocavity). Our results disclose the effects of the mutual polarization and correlation of plasmons and molecular excitations, disregarded so far. They also quantify to what extent the molecular charge density can be manipulated by nanocavities and stand as benchmarks to guide the development of methods for molecular polaritonics.

Asymptotic Entanglement Sudden Death in Two Atoms with Dipole-Dipole and Ising Interactions Coupled to a Radiation Field at Non-Zero Detuning.

We investigate the time evolution and asymptotic behavior of a system of two two-level atoms (qubits) interacting off-resonance with a single mode radiation field. The two atoms are coupled to each other through dipole-dipole as well as Ising interactions. An exact analytic solution for the system dynamics that spans the entire phase space is provided. We focus on initial states that cause the system to evolve to entanglement sudden death (ESD) between the two atoms. We find that combining the Ising and dipole-dipole interactions is very powerful in controlling the entanglement dynamics and ESD compared with either one of them separately. Their effects on eliminating ESD may add up constructively or destructively depending on the type of Ising interaction (Ferromagnetic or anti-Ferromagnetic), the detuning parameter value, and the initial state of the system. The asymptotic behavior of the ESD is found to depend substantially on the initial state of the system, where ESD can be entirely eliminated by tuning the system parameters except in the case of an initial correlated Bell state. Interestingly, the entanglement, atomic population and quantum correlation between the two atoms and the field synchronize and reach asymptotically quasi-steady dynamic states. Each one of them ends up as a continuous irregular oscillation, where the collapse periods vanish, with a limited amplitude and an approximately constant mean value that depend on the initial state and the system parameters choice. This indicates an asymptotic continuous exchange of energy (and strong quantum correlation) between the atoms and the field takes place, accompanied by diminished ESD for these chosen setups of the system. This system can be realized in spin states of quantum dots or Rydberg atoms in optical cavities, and superconducting or hybrid qubits in linear resonators.

Quantum control of bosonic modes with superconducting circuits.

Bosonic modes have wide applications in various quantum technologies, such as optical photons for quantum communication, magnons in spin ensembles for quantum information storage and mechanical modes for reversible microwave-to-optical quantum transduction. There is emerging interest in utilizing bosonic modes for quantum information processing, with circuit quantum electrodynamics (circuit QED) as one of the leading architectures. Quantum information can be encoded into subspaces of a bosonic superconducting cavity mode with long coherence time. However, standard Gaussian operations (e.g., beam splitting and two-mode squeezing) are insufficient for universal quantum computing. The major challenge is to introduce additional nonlinear control beyond Gaussian operations without adding significant bosonic loss or decoherence. Here we review recent advances in universal control of a single bosonic code with superconducting circuits, including unitary control, quantum feedback control, driven-dissipative control and holonomic dissipative control. Various approaches to entangling different bosonic modes are also discussed.