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We investigate what kind of images lie in the high-density regions of diffusion models. We introduce a theoretical mode-tracking process capable of pinpointing the exact mode of the denoising distribution, and we propose a practical high-probability sampler that consistently generates images of higher likelihood than usual samplers. Our empirical findings reveal the existence of significantly higher likelihood samples that typical samplers do not produce, often manifesting as cartoon-like drawings or blurry images depending on the noise level. Curiously, these patterns emerge in datasets devoid of such examples. We also present a novel approach to track sample likelihoods in diffusion SDEs, which remarkably incurs no additional computational cost.

Several generative models with elaborate training and sampling procedures have been proposed recently to accelerate structure-based drug design (SBDD); however, perplexingly, their empirical performance turns out to be suboptimal. We seek to better understand this phenomenon from both theoretical and empirical perspectives. Since most of these models apply graph neural networks (GNNs), one may suspect that they inherit the representational limitations of GNNs. We analyze this aspect, establishing the first such results for protein-ligand complexes. A plausible counterview may attribute the underperformance of these models to their excessive parameterizations, inducing expressivity at the expense of generalization. We also investigate this possibility with a simple metric-aware approach that learns an economical surrogate for affinity to infer an unlabelled molecular graph and optimizes for labels conditioned on this graph and molecular properties. The resulting model achieves state-of-the-art results using 100x fewer trainable parameters and affords up to 1000x speedup. Collectively, our findings underscore the need to reassess and redirect the existing paradigm and efforts for SBDD., Comment: 25 pages, 11 figures

We propose an interferometric scheme for generating the totally antisymmetric state of $N$ identical bosons with $N$ internal levels (generalized singlet). This state is a resource for various problems with dramatic quantum advantage. The procedure uses a sequence of Fourier multi-ports, combined with coincidence measurements filtering the results. Successful preparation of the generalized singlet is confirmed when the $N$ particles of the input state stay separate (anti-bunch) on each multiport. The scheme is robust to local lossless noise and works even with a totally mixed input state., Comment: 5+2 pages, 1 figure

Non-destructive heralded entanglement with photons is a valuable resource for quantum information processing. However, they generally entail ancillary particles and modes that amplify the circuit intricacy. To address this challenge, a recent work (npj Quantum Information (accepted), arXiv:2211.04042) introduced a graph approach for creating multipartite entanglements with boson subtractions. Nonetheless, it remains an essential intermediate step toward practical heralded schemes: the proposition of heralded subtraction operators in bosonic linear quantum networks. This research establishes comprehensive translation rules from subtraction operators to linear optical operators, which provides a seamless path to design heralded schemes with single photons. Our method begets enhanced or previously unreported schemes for the $N$-partite GHZ state with $2N$ photons, $N$-partite W state with $2N+1$ photons and superposition of $N=3$ GHZ and W states with 9 photons. Our streamlined approach can straightforwardly design heralded schemes for multipartite entangled states by assembling the operators according to the guidence of sculpting bigraphs, hence significantly simplifies the quantum circuit design process., Comment: 18 pages, comments welcome; (v2) 19 pages

Quantum dots consisting of an axial Zn0.97Mg0.03Te insertion inside a large bandgap Zn0.9Mg0.1Te nanowire cores are fabricated in a molecular beam epitaxy system by employing the vapor-liquid-solid growth mechanism. Additionally, this structure is coated with a thin ZnSe radial shell which forms type II interface with the dot semiconductor. The resulting radial electron-hole separation is evidenced by several distinct effects which occur in the presence of ZnSe shell, including: the optical emission redshift of about 250 meV, a significant decrease of the emission intensity, the increase of the excitonic lifetime by one order of magnitude and the increase of the biexciton binding energy. The type II nanowire quantum dots where electrons and holes are radially separated constitute a promising platform for potential applications in the field of quantum information technology.

We propose a graph method for systematically searching for schemes that can generate multipartite entanglement in linear bosonic systems with heralding. While heralded entanglement generation offers more tolerable schemes for quantum tasks than postselected ones, it is generally more challenging to find appropriate circuits for multipartite systems. We show that our graph mapping from boson subtractions provides handy tactics to overcome the limitations in circuit designs. We present a practical strategy to mitigate the limitation through the implementation of our graph technique. Our physical setup is based on the sculpting protocol, which utilizes an $ N$ spatially overlapped subtractions of single bosons to convert Fock states of evenly distributed bosons into entanglement. We have identified general schemes for qubit N-partite GHZ and W states, which are significantly more efficient than previous schemes. In addition, our scheme for generating the superposition of $N=3$ GHZ and W entangled states illustrates that our approach can be extended to derive more generalized forms of entangled states. Furthermore, we have found an N-partite GHZ state generation scheme for qudits, which requires substantially fewer particles than previous proposals. These results demonstrate the power of our approach in discovering optimized solutions for the generation of intricate heralded entangled states. As a proof of concept, we propose a linear optical scheme for the generation of the Bell state by heralding detections. We expect our method to serve as a promising tool in generating diverse entanglement., Comment: REVTeX 4.2, 16 pages, comments are welcome; (v2) 19 pages; (v5) Close to accepted version to npj Quantum Information. Video summary: https://youtu.be/iQ4aWQJuRZI

Achieving efficient, high-power harmonic generation in the terahertz spectral domain has technological applications, for example in sixth generation (6G) communication networks. Massless Dirac fermions possess extremely large terahertz nonlinear susceptibilities and harmonic conversion efficiencies. However, the observed maximum generated harmonic power is limited, because of saturation effects at increasing incident powers, as shown recently for graphene. Here, we demonstrate room-temperature terahertz harmonic generation in a Bi$_2$Se$_3$ topological insulator and topological-insulator-grating metamaterial structures with surface-selective terahertz field enhancement. We obtain a third-harmonic power approaching the milliwatt range for an incident power of 75 mW - an improvement by two orders of magnitude compared to a benchmarked graphene sample. We establish a framework in which this exceptional performance is the result of thermodynamic harmonic generation by the massless topological surface states, benefiting from ultrafast dissipation of electronic heat via surface-bulk Coulomb interactions. These results are an important step towards on-chip terahertz (opto)electronic applications.

Discrete-time quantum walks (DTQWs) provide a convenient platform for a realisation of many topological phases in noninteracting systems. They often offer more possibilities than systems with a static Hamiltonian. Nevertheless, researchers are still looking for DTQW symmetries protecting topological phases and for definitions of appropriate topological invariants. Although majority of DTQW studies on this topic focus on the so called split-step quantum walk, two distinct topological phases can be observed in more basic models. Here we infer topological properties of the basic DTQWs directly from the mapping of the Brillouin zone to the Bloch Hamiltonian. We show that for translation symmetric systems they can be characterized by a homotopy relative to special points. We also propose a new topological invariant corresponding to this concept. This invariant indicates the number of edge states at the interface between two distinct phases., Comment: 6 pages

A trion magnetic polaron formed by the exchange interaction of a positively charged exciton (trion) with localized spins of Mn$^{2+}$ ions is found experimentally in a 4\,nm wide Cd$_{0.98}$Mn$_{0.02}$Te/Cd$_{0.78}$Mn$_{0.02}$Mg$_{0.2}$Te quantum well containing resident holes. The experiment is performed at a temperature of 1.6 K using resonant excitation of the trion with circularly polarized light. The trion is formed from a resident hole, which is in a hole magnetic polaron state, and a photogenerated electron-hole pair. The dynamical evolution from the hole magnetic polaron to the trion magnetic polaron is accompanied by a spin-flip of the electron, which results in negative circular polarization of the photoluminescence. The degree of circular polarization reaches $-8\%$ at zero magnetic field and strongly decreases in transverse magnetic fields exceeding 0.2 T. Our model considerations show that different localization sizes of the resident and photogenerated holes and the resulting difference in their exchange interaction with the Mn$^{2+}$ spins maintains Mn spin polarization. The resulting exchange field of Mn acting on the electron provides a robust spin polarization of the trion magnetic polaron. We evaluate the electron exchange energy in the T$^+$MP to be 0.19~meV, and the T$^+$MP binding energy to be about 0.5 - 1 meV.

Measurements of magnetotransport in SnTe/PbTe heterojunctions grown by the MBE technique on (001) undoped CdTe substrates were performed. At low magnetic fields, quantum corrections to conductivity were observed that may be attributed to the presence of topological states at the junction interface. For a sample with 5 nm thick SnTe layer, the data analysis suggests that midgap states are actually gapped. However, the phase coherence effects in 10 nm and 20 nm SnTe/PbTe samples are fully explained assuming existence of gapless Dirac cones. Magnetotransport at higher magnetic fields is described in the framework of mobility spectrum analysis (MSA). We demonstrate that the electron- and hole-like peaks observed simultaneously for all SnTe/PbTe heterojunctions may originate from the concave and convex parts of the energy isosurface for topological states -- and not from the existence of quasiparticles both carrying negative and positive charges. This interpretation is supported by numerical calculations of conductivity tensor components for gapless (100) Dirac cones, performed within a classical model and based on the solutions of Boltzmann transport equation. Our approach shows the feasibility of MSA in application to magnetotransport measurements on topological matter.

Boron-doped molybdenum silicides have been already recognized as attractive candidates for space and ground ultra-high temperature applications far beyond limits of state-of-the-art nickel based superalloys. In this work, we are exploring a new method for fabricating Mo-Si-B alloys (as coatings or small bulk components) by utilizing a pressure-less reactive melt infiltration approach. The basic assumption of this approach is a synthesis of binary and/or ternary and complex intermetallic phases (silicides, borides, borosilicides), through a direct interaction of Si-B melt with molybdenum . The main purpose of this work, was to examine the effect of temperature and time of Si-B melt interaction on the structure and morphology of the formed reaction products. For this purpose, sessile drop experiments were carried out on the eutectic Si-3.2B (wt%) alloy/Mo couples at temperature varying between 1385-1550{\deg}C and holding time between 10 to 30 minutes. The solidified sessile drop couples were subjected to microstructural characterization by means of light microscopy and scanning electron microscopy analyses performed both at "top-view" and cross-sectioned interfaces. The phases formed within the interaction zone were identified by using TEM/SAED and XRD techniques. It was documented that a thickness of both main product layer (MoSi2+Mo5Si3), as well as boron-rich interlayer increases with raising temperature and time of the Si-B melt interaction with Mo substrates.

Characterizing the set of all Bell inequalities is a notably hard task. An insightful method of solving it in case of Bell correlation inequalities for scenarios with two dichotomic measurements per site - for arbitrary number of parties - was given in Refs. [Phys. Rev. A 64, 010102(R) (2001)] and [Phys. Rev. A 64, 032112 (2001)]. Using complex-valued correlation functions, we generalize their approach to a broader class of Bell scenarios, in which the parties may choose from more than 2 multi-outcome measurements. Although the resulting families of Bell inequalities are not always tight, their coefficients have an intuitively understandable structure.We probe their usefulness by numerically testing their ability to detect Bell nonclassicality in simple interferometric experiments. Moreover, we identify a similar structure in the CGLMP inequality expressed in a correlation-based form, which allows us to generalise it to three parties., Comment: 14 pages, 1 figure. Comments are welcome. V2: Minor edits, citations added. V3: minor edits