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Open Materials Generation with Stochastic Interpolants

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arXiv 2025年

作者： Höllmer, Philipp Egg, Thomas Martirossyan, Maya M. Fuemmeler, Eric Gupta, Amit Shui, Zeren Prakash, Pawan Roitberg, Adrian Liu, Mingjie Karypis, George Transtrum, Mark Hennig, Richard G. Tadmor, Ellad B. Martiniani, Stefano Center for Soft Matter Research Department of Physics New York University New York10003 United States Simons Center for Computational Physical Chemistry Department of Chemistry New York University New York10003 United States Department of Aerospace Engineering and Mechanics University of Minnesota MinneapolisMN55455 United States Department of Computer Science & Engineering University of Minnesota MinneapolisMN55455 United States Department of Physics University of Florida GainesvilleFL32611 United States Department of Chemistry University of Florida GainesvilleFL32611 United States Quantum Theory Project University of Florida GainesvilleFL32611 United States Department of Physics & Astronomy Brigham Young University ProvoUT84602 United States Department of Materials Science & Engineering University of Florida GainesvilleFL32611 United States Courant Institute of Mathematical Sciences New York University New York10003 United States Center for Neural Science New York University New York10003 United States

The discovery of new materials is essential for enabling technological advancements. Computational approaches for predicting novel materials must effectively learn the manifold of stable crystal structures within an infinite design space. We introduce Open Materials Generation (OMG), a unifying framework for the generative design and discovery of inorganic crystalline materials. OMG employs stochastic interpolants (SI) to bridge an arbitrary base distribution to the target distribution of inorganic crystals via a broad class of tunable stochastic processes, encompassing both diffusion models and flow matching as special cases. In this work, we adapt the SI framework by integrating an equivariant graph representation of crystal structures and extending it to account for periodic boundary conditions in unit cell representations. Additionally, we couple the SI flow over spatial coordinates and lattice vectors with discrete flow matching for atomic species. We benchmark OMG’s performance on two tasks: Crystal Structure Prediction (CSP) for specified compositions, and de novo generation (DNG) aimed at discovering stable, novel, and unique structures. In our ground-up implementation of OMG, we refine and extend both CSP and DNG metrics compared to previous works. OMG establishes a new state-of-the-art in generative modeling for materials discovery, outperforming purely flow-based and diffusion-based implementations. These results underscore the importance of designing flexible deep learning frameworks to accelerate progress in materials science. © 2025, CC BY.

关键词： Stochastic systems

Single-Shot Secure quantum Network Coding for General Multiple Unicast Network with Free One-Way Public Communication

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arXiv 2020年

作者： Kato, Go Owari, Masaki Hayashi, Masahito NTT Communication Science Laboratories NTT Corporation Japan Department of Computer Science Faculty of Informatics Shizuoka University Japan Graduate School of Mathematics Nagoya University Japan Shenzhen Institute for Quantum Science and Engineering Southern University of Science and Technology Shenzhen518055 China Quantum Computing Peng Cheng Laboratory Shenzhen518000 China Centre for Quantum Technologies National University of Singapore Singapore

It is natural in a quantum network system that multiple users intend to send their quantum message to their respective receivers, which is called a multiple unicast quantum network. We propose a canonical method to derive a secure quantum network code over a multiple unicast quantum network from a secure classical network code. Our code correctly transmits quantum states when there is no attack. It also guarantees the secrecy of the transmitted quantum state even with the existence of an attack when the attack satisfies a certain natural condition. In our security proof, the eavesdropper is allowed to modify wiretapped information dependently on the previously wiretapped messages. Our protocol guarantees the secrecy by utilizing one-way classical information transmission (public communication) in the same direction as the quantum network although the verification of quantum information transmission requires two-way classical communication. Our secure network code can be applied to several networks including the butterfly network. Copyright © 2020, The Authors. All rights reserved.

关键词： Network coding

Cabibbo-favored hadronic weak decays of the Ξc in the quark model

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Physical Review D 2025年第9期111卷 093004-093004页

作者： Peng-Yu Niu Qian Wang Qiang Zhao Guangdong Provincial Key Laboratory of Nuclear Science Institute of Quantum Matter South China Normal University Guangzhou 510006 China Guangdong-Hong Kong Joint Laboratory of Quantum Matter Southern Nuclear Science Computing Center South China Normal University Guangzhou 510006 China Southern Center for Nuclear-Science Theory (SCNT) Institute of Modern Physics Chinese Academy of Sciences Huizhou 516000 Guangdong Province China Research Center for Nuclear Physics (RCNP) Osaka University Ibaraki 567-0047 Japan Institute of High Energy Physics Chinese Academy of Sciences Beijing 100049 China University of Chinese Academy of Sciences Beijing 100049 China Center for High Energy Physics Henan Academy of Sciences Zhengzhou 450046 China

The Cabibbo-favored hadronic weak decay of the Ξc+→Ξ0π+, Ξc0→Ξ−π+, Ξc0→Ξ0π0, Ξc0→Ξ0η(′), and Ξc0→Ξ+K− are studied in the nonrelativistic constituent quark model. By analyzing their decay mechanisms at the quark level we show that the pole terms are essential for understanding the transition dynamics in addition to the usually considered direct meson emission process and color suppressed process in the charmed baryon hadronic weak decays. The experimentally measurable asymmetry parameters are also predicted in order to further pin down the decay mechanism.

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An implementation of nDGP gravity in Pinocchio

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arXiv 2023年

作者： Song, Yanling Hu, Bin Ruan, Cheng-Zong Moretti, Chiara Monaco, Pierluigi Center for Gravitation and Cosmology College of Physical Science and Technology Yangzhou University Yangzhou225009 China Institute for Frontier in Astronomy and Astrophysics Beijing Normal University Beijing102206 China Department of Astronomy Beijing Normal University Beijing100875 China Institute of Theoretical Astrophysics University of Oslo Oslo0315 Norway SISSA - International School for Advanced Studies Via Bonomea 265 Trieste34136 Italy Centro Nazionale "High Performance Computer Big Data and Quantum Computing" Italy INAF Osservatorio Astronomico di Trieste Via Tiepolo 11 TriesteI-34143 Italy IFPU Institute for Fundamental Physics of the Universe Via Beirut 2 Trieste34014 Italy Dipartimento di Fisica Universitá di Trieste Sezione di Astronomia via Tiepolo 11 TriesteI-34143 Italy INFN Sezione di Trieste Italy

In this paper we investigate dark matter structure formation in the normal branch of the Dvali-Gabadadze-Porrati (nDGP) model using the PINOCCHIO algorithm. We first present 2nd order Lagrangian perturbation theory for the nDGP model, which shows that the 1st- and 2nd-order growth functions in nDGP are larger than those in ΛCDM. We then examine the dynamics of ellipsoidal collapse in nDGP, which is accelerated compared to ΛCDM due to enhanced gravitational interactions. Running the nDGP-PINOCCHIO code with a box size of 512 Mpc h−1 and 10243 particles, we analyze the statistical properties of the output halo catalogs, including the halo power spectrum and halo mass function. The calibrated PINOCCHIO halo power spectrum agrees with N-body simulations within 5% in the comoving wavenumber range k −1) at redshift z = 0. The agreement is extended to smaller scales for higher redshifts. For the cumulative halo mass function, the agreement between N-body and PINOCCHIO is also within the simulation scatter. Copyright © 2023, The Authors. All rights reserved.

关键词： Power spectrum

Fault-Tolerant Compiling of Classically Hard Instantaneous quantum Polynomial Circuits on Hypercubes

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PRX quantum 2025年第2期6卷 020338-020338页

作者： Dominik Hangleiter Marcin Kalinowski Dolev Bluvstein Madelyn Cain Nishad Maskara Xun Gao Aleksander Kubica Mikhail D. Lukin Michael J. Gullans Joint Center for Quantum Information and Computer Science NIST/University of Maryland College Park Maryland 20742 USA D.H. M.K. and D.B. contributed equally. Department of Physics Harvard University Cambridge Massachusetts 02138 USA JILA and Department of Physics University of Colorado Boulder Colorado 80309 USA AWS Center for Quantum Computing Pasadena California 91125 USA California Institute of Technology Pasadena California 91125 USA

Realizing computationally complex quantum circuits in the presence of noise and imperfections is a challenging task. While fault-tolerant quantum computing provides a route to reducing noise, it requires a large overhead for generic algorithms. Here, we develop and analyze a hardware-efficient, fault-tolerant approach to realizing complex sampling circuits. We co-design the circuits with the appropriate quantum error-correcting codes for efficient implementation in a reconfigurable neutral atom-array architecture, constituting what we call a fault-tolerant compilation of the sampling algorithm. Specifically, we consider a family of ⟦2D,D,2⟧ quantum error-detecting codes whose transversal and permutation gate set can realize arbitrary degree-D instantaneous quantum polynomial (IQP) circuits. Using native operations of the code and the atom-array hardware, we compile a fault-tolerant and fast-scrambling family of such IQP circuits in a hypercube geometry, realized recently in the experiments by Bluvstein et al. [Nature 626, 7997 (2024)]. We develop a theory of second-moment properties of degree-D IQP circuits for analyzing hardness and verification of random sampling by mapping to a statistical mechanics model. We provide strong evidence that sampling from these hypercube IQP circuits is classically hard to simulate even at relatively low depths. We analyze the linear cross-entropy benchmark (XEB) in comparison to the average fidelity and, depending on the local noise rate, find two different asymptotic regimes. To realize a fully scalable approach, we first show that Bell sampling from degree-4 IQP circuits is classically intractable and can be efficiently validated. We further devise new families of ⟦O(dD),D,d⟧ color codes of increasing distance d, permitting exponential error suppression for transversal IQP sampling. Our results highlight fault-tolerant compiling as a powerful tool in co-designing algorithms with specific error-correcting codes and realistic hardwa

关键词： Reconfigurable architectures

Experimental Low-Latency Device-Independent quantum Randomness

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Physical Review Letters 2020年第1期124卷 010505-010505页

作者： Yanbao Zhang Lynden K. Shalm Joshua C. Bienfang Martin J. Stevens Michael D. Mazurek Sae Woo Nam Carlos Abellán Waldimar Amaya Morgan W. Mitchell Honghao Fu Carl A. Miller Alan Mink Emanuel Knill NTT Basic Research Laboratories and NTT Research Center for Theoretical Quantum Physics NTT Corporation 3-1 Morinosato-Wakamiya Atsugi Kanagawa 243-0198 Japan National Institute of Standards and Technology Boulder Colorado 80305 USA National Institute of Standards and Technology Gaithersburg Maryland 20899 USA ICFO-Institut de Ciencies Fotoniques The Barcelona Institute of Science and Technology 08860 Castelldefels (Barcelona) Spain ICREA-Institució Catalana de Recerca i Estudis Avançats 08010 Barcelona Spain Department of Computer Science Institute for Advanced Computer Studies and Joint Center for Quantum Information and Computer Science University of Maryland College Park Maryland 20742 USA Theiss Research La Jolla California 92037 USA Center for Theory of Quantum Matter University of Colorado Boulder Colorado 80309 USA

Applications of randomness such as private key generation and public randomness beacons require small blocks of certified random bits on demand. Device-independent quantum random number generators can produce such random bits, but existing quantum-proof protocols and loophole-free implementations suffer from high latency, requiring many hours to produce any random bits. We demonstrate device-independent quantum randomness generation from a loophole-free Bell test with a more efficient quantum-proof protocol, obtaining multiple blocks of 512 random bits with an average experiment time of less than 5 min per block and with a certified error bounded by 2−64≈5.42×10−20.

关键词： Nonlocality Optical quantum information processing quantum cryptography quantum optics

Multipartite channel assemblages

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arXiv 2022年

作者： Banacki, Michal Ramanathan, Ravishankar Horodecki, Pawel International Centre for Theory of Quantum Technologies University of Gdańsk Jana Ba zý nskiego 1A Gdańsk80-309 Poland Institute of Theoretical Physics and Astrophysics Faculty of Mathematics Physics and Informatics University of Gdańsk Wita Stwosza 57 Gdańsk80-308 Poland Department of Computer Science The University of Hong Kong Pokfulam Road Hong Kong Faculty of Applied Physics and Mathematics Gdańsk University of Technology Gabriela Narutowicza 11/12 Gdańsk80-233 Poland

Motivated by the recent studies on post-quantum steering, we generalize notion of bipartite channels steering by introducing the concept of multipartite no-signaling channel assemblages. We show that beyond the bipartite case, no-signaling and quantum description of such scenarios do not coincide. With a help of Choi-Jamiolkowski isomorphism we present full description of considered classes of assemblages and in particular, we use this characterization to provide sufficient conditions for extremality of quantum channel assemblages in the set of all no-signaling channel assemblages. Finally, in the tripartite case, we introduce and discuss a relaxed version of channel steering where only certain subsystems obey no-signaling constrains. In this asymmetric scenario we are able to provide exactly 1 bit of key that is secure against no-signaling eavesdropper. Copyright © 2022, The Authors. All rights reserved.

关键词： Signaling

Tuning Dzyaloshinskii-Moriya interaction in ferrimagnetic GdCo: A first-principles approach

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Physical Review B 2021年第17期103卷 174414-174414页

作者： Md Golam Morshed Khoong Hong Khoo Yassine Quessab Jun-Wen Xu Robert Laskowski Prasanna V. Balachandran Andrew D. Kent Avik W. Ghosh Department of Electrical and Computer Engineering University of Virginia Charlottesville Virginia 22904 USA Institute of High Performance Computing Agency for Science Technology and Research 1 Fusionopolis Way Connexis Singapore 138632 Singapore Center for Quantum Phenomena Department of Physics New York University New York New York 10003 USA Department of Materials Science and Engineering University of Virginia Charlottesville Virginia 22904 USA Department of Mechanical and Aerospace Engineering University of Virginia Charlottesville Virginia 22904 USA Department of Physics University of Virginia Charlottesville Virginia 22904 USA

We present a systematic analysis of our ability to tune chiral Dzyaloshinskii-Moriya interaction (DMI) in compensated ferrimagnetic Pt/GdCo/Pt1−xWx trilayers by cap layer composition. Using first-principles calculations, we show that the DMI increases rapidly for only ∼10% W and saturates thereafter, in agreement with experiments. The calculated DMI shows a spread in values around the experimental mean, depending on the atomic configuration of the cap layer interface. The saturation is attributed to the vanishing of spin-orbit coupling energy at the cap layer and the simultaneous constancy at the bottom interface. Additionally, we predict the DMI in Pt/GdCo/X (X=Ta,W,Ir) and find that W in the cap layer favors a higher DMI than Ta and Ir that can be attributed to the difference in d-band overlap around the Fermi level. Our results open up exciting combinatorial possibilities for controlling the DMI in ferrimagnets towards nucleating and manipulating ultrasmall high-speed skyrmions.

关键词： Dzyaloshinskii-Moriya interaction Ferrimagnetism Magnetic multilayers First-principles calculations

Experimental Simulation of Loop quantum Gravity on a Photonic Chip

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arXiv 2022年

作者： van der Meer, Reinier Huang, Zichang Anguita, Malaquias Correa Qu, Dongxue Hooijschuur, Peter Liu, Hongguang Han, Muxin Renema, Jelmer J. Cohen, Lior MESA+ Institute University of Twente P.O. box 217 Enschede7500AE Netherlands State Key Laboratory of Surface Physics Department of Physics Center for Field Theory and Particle Physics Institute for Nanoelectronic devices and Quantum Computing Fudan University Shanghai200433 China Shanghai Qi Zhi Institute Shanghai200030 China Department of Physics Florida Atlantic University 777 Glades Road Boca RatonFL33431 United States Institut für Quantengravitation Universität Erlangen-Nürnberg Staudtstr. 7/B2 Erlangen91058 Germany Department of Electrical Computer and Energy Engineering University of Colorado Boulder CO80309 United States

The unification of general relativity and quantum theory is one of the fascinating problems of modern physics. One leading solution is Loop quantum Gravity (LQG). Simulating LQG may be important for providing predictions which can then be tested experimentally. However, such complex quantum simulations cannot run efficiently on classical computers, and quantum computers or simulators are needed. Here, we experimentally demonstrate quantum simulations of spinfoam amplitudes of LQG on an integrated photonics quantum processor. We simulate a basic transition of LQG and show that the derived spinfoam vertex amplitude falls within 4% error with respect to the theoretical prediction, despite experimental imperfections. We also discuss how to generalize the simulation for more complex transitions, in realistic experimental conditions, which will eventually lead to a quantum advantage demonstration as well as expand the toolbox to investigate LQG. Copyright © 2022, The Authors. All rights reserved.

关键词： quantum computers