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DPA-2:a large atomic model as a multitask learner

npj Computational Materials 2024年第1期10卷 185-199页

作者： Duo Zhang Xinzijian Liu Xiangyu Zhang Chengqian Zhang Chun Cai Hangrui Bi Yiming Du Xuejian Qin Anyang Peng Jiameng Huang Bowen Li Yifan Shan Jinzhe Zeng Yuzhi Zhang Siyuan Liu Yifan Li Junhan Chang Xinyan Wang Shuo Zhou Jianchuan Liu Xiaoshan Luo Zhenyu Wang Wanrun Jiang Jing Wu Yudi Yang Jiyuan Yang Manyi Yang Fu-Qiang Gong Linshuang Zhang Mengchao Shi Fu-Zhi Dai Darrin M.York Shi Liu Tong Zhu Zhicheng Zhong Jian Lv Jun Cheng Weile Jia Mohan Chen Guolin Ke Weinan E Linfeng Zhang Han Wang AI for Science Institute BeijingP.R.China DP Technology BeijingP.R.China Academy for Advanced Interdisciplinary Studies Peking UniversityBeijingP.R.China State Key Lab of Processors Institute of Computing TechnologyChinese Academy of SciencesBeijingP.R.China University of Chinese Academy of Sciences BeijingP.R.China HEDPS CAPTCollege of EngineeringPeking UniversityBeijingP.R.China Ningbo Institute of Materials Technology and Engineering Chinese Academy of SciencesNingboP.R.China CAS Key Laboratory of Magnetic Materials and Devices and Zhejiang Province Key Laboratory of Magnetic Materials and Application Technology Chinese Academy of SciencesNingboP.R.China School of Electronics Engineering and Computer Science Peking UniversityBeijingP.R.China Shanghai Engineering Research Center of Molecular Therapeutics&New Drug Development School of Chemistry and Molecular EngineeringEast China Normal UniversityShanghaiP.R.China Laboratory for Biomolecular Simulation Research Institute for Quantitative Biomedicine and Department of Chemistry and Chemical BiologyRutgers UniversityPiscatawayNJUSA Department of Chemistry Princeton UniversityPrincetonNJUSA College of Chemistry and Molecular Engineering Peking UniversityBeijingP.R.China Yuanpei College Peking UniversityBeijingP.R.China School of Electrical Engineering and Electronic Information Xihua UniversityChengduP.R.China State Key Laboratory of Superhard Materials College of PhysicsJilin UniversityChangchunP.R.China Key Laboratory of Material Simulation Methods&Software of Ministry of Education College of PhysicsJilin UniversityChangchunP.R.China International Center of Future Science Jilin UniversityChangchunP.R.China Key Laboratory for Quantum Materialsof Zhejiang Province Department of PhysicsSchool of ScienceWestlake UniversityHangzhouP.R.China Atomistic Simulations Italian Institute of TechnologyGenovaItaly State Key Laboratory of Physical Chemistry of Solid Surface iChEMCollege of Chemistry and Chemical EngineeringXiame

The rapid advancements in artificial intelligence(AI)are catalyzing transformative changes in atomic modeling,simulation,and ***-driven potential energy models havedemonstrated the capability to conduct large-scale,long-duration simulations with the accuracy of ab initio electronic structure ***,the model generation process remains a bottleneck for large-scale *** propose a shift towards a model-centric ecosystem,wherein a large atomic model(LAM),pretrained across multiple disciplines,can be efficiently fine-tuned and distilled for various downstream tasks,thereby establishing a new framework for molecular *** this study,we introduce the DPA-2 architecture as a prototype for ***-trained on a diverse array of chemical and materials systemsusing a multi-task approach,DPA-2demonstrates superior generalization capabilities across multiple downstream tasks compared to the traditional single-task pre-training and fine-tuning *** approach sets the stage for the development and broad application of LAMs in molecular and materials simulation research.

关键词： DPA establishing thereby

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Machine Learning Enhanced Calculation of quantum-Classical Binding Free Energies

arXiv

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arXiv 2025年

作者： Bensberg, Moritz Eckhoff, Marco Thomasen, F. Emil Bro-Jørgensen, William Teynor, Matthew S. Sora, Valentina Weymuth, Thomas Husistein, Raphael T. Knudsen, Frederik E. Krogh, Anders Lindorff-Larsen, Kresten Reiher, Markus Solomon, Gemma C. ETH Zurich Department of Chemistry and Applied Biosciences Vladimir-Prelog-Weg 2 Zurich8093 Switzerland University of Copenhagen Department of Biology Linderstrøm-Lang Centre for Protein Science Ole Maaløes Vej 5 Copenhagen NDK-2200 Denmark University of Copenhagen Department of Chemistry and Nano-Science Center Universitetsparken 5 Copenhagen ØDK-2100 Denmark University of Copenhagen Niels Bohr Institute NNF Quantum Computing Programme Blegdamsvej 21 Copenhagen ØDK-2100 Denmark University of Copenhagen Department of Computer Science Universitetsparken 1 Copenhagen ØDK-2100 Denmark Center for Health Data Science Department of Public Health Denmark

Binding free energies are a key element in understanding and predicting the strength of protein–drug interactions. While classical free energy simulations yield good results for many purely organic ligands, drugs including transition metal atoms often require quantum chemical methods for an accurate description. We propose a general and automated workflow that samples the potential energy surface with hybrid quantum mechanics/molecular mechanics (QM/MM) calculations and trains a machine learning (ML) potential on the QM energies and forces to enable efficient alchemical free energy simulations. To represent systems including many different chemical elements efficiently and to account for the different description of QM and MM atoms, we propose an extension of element-embracing atom-centered symmetry functions for QM/MM data as an ML descriptor. The ML potential approach takes electrostatic embedding and long-range electrostatics into account. We demonstrate the applicability of the workflow on the well-studied protein–ligand complex of myeloid cell leukemia 1 and the inhibitor 19G and on the anti-cancer drug NKP1339 acting on the glucose-regulated protein 78. Copyright © 2025, The Authors. All rights reserved.

关键词： Ligands

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Low-latency control system for feedback experiments with optical tweezer arrays

arXiv

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arXiv 2025年

作者： Dadpour, Amir H. Khayrullin, Timur Afiouni, Fouad Sabeh, Remy El Mouawad, Amer E. Hajj, Izzat El Cooper, Alexandre Institute for Quantum Computing University of Waterloo Canada Department of Computer Science American University of Beirut Lebanon School of Electrical and Computer Engineering Purdue University United States David R. Cheriton School of Computer Science University of Waterloo Canada Department of Physics and Astronomy University of Waterloo Canada

We present and characterize a modular, open-source system to perform feedback control experiments on configurations of atoms and molecules in arrays of optical tweezers. The system features a modular, cost-effective computer architecture with a motherboard and peripheral cards. It supports efficient data transfer to and from graphics processing units (GPUs) using Remote Direct Memory Access (RDMA), leveraging GPU efficiency in matrix multiplication and parallelism, while enabling direct data transfer between devices without involving the CPU. We first describe the architecture and workflow of the system, detailing its hardware components and software modules. We then evaluate the computational runtime for preparing defect-free chains and grids of atoms using efficient implementations of atom reconfiguration algorithms. Finally, we discuss timing bottlenecks and strategies to reduce latency. Beyond solving reconfiguration problems, the system can readily be used to implement adaptive and feedforward protocols, as well as digital quantum algorithms relying on particle displacement. Our results lay the groundwork for developing low-latency feedback control systems, benchmarking their performance, and advancing scalable quantum hardware. © 2025, CC BY.

关键词： Feedback control

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Feedback-stabilized dynamical steady states in the Bose-Hubbard model

引用

Physical Review Research 2021年第4期3卷 043075-043075页

作者： Jeremy T. Young Alexey V. Gorshkov I. B. Spielman JILA NIST and Department of Physics University of Colorado Boulder Colorado 80309 USA Center for Theory of Quantum Matter University of Colorado Boulder Colorado 80309 USA Joint Quantum Institute NIST/University of Maryland College Park Maryland 20742 USA Joint Center for Quantum Information and Computer Science NIST/University of Maryland College Park Maryland 20742 USA

The implementation of a combination of continuous weak measurement and classical feedback provides a powerful tool for controlling the evolution of quantum systems. In this paper, we investigate the potential of this approach from three perspectives. First, we consider a double-well system in the classical large-atom-number limit, deriving the exact equations of motion in the presence of feedback. Second, we consider the same system in the limit of small atom number, revealing the effect that quantum fluctuations have on the feedback scheme. Finally, we explore the behavior of modest-sized Hubbard chains using exact numerics, demonstrating the near-deterministic preparation of number states, a tradeoff between local and nonlocal feedback for state preparation, and evidence of a feedback-driven symmetry-breaking phase transition.

关键词： Phase transitions quantum feedback quantum state engineering Weak values & weak measurements Bose gases Bose-Hubbard model

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Implementing two-qubit gates at the quantum speed limit

引用

Physical Review Research 2023年第4期5卷 043194-043194页

作者： Joel Howard Alexander Lidiak Casey Jameson Bora Basyildiz Kyle Clark Tongyu Zhao Mustafa Bal Junling Long David P. Pappas Meenakshi Singh Zhexuan Gong Department of Physics Colorado School of Mines Golden Colorado 80401 USA Rigetti Computing 775 Heinz Avenue Berkeley California 94701 USA Department of Computer Science Colorado School of Mines Golden Colorado 80401 USA Department of Physics University of Colorado Boulder Colorado 80309 USA Superconducting Quantum Materials and Systems Center Fermi National Accelerator Laboratory Batavia Illinois 60510 USA National Institute of Standards and Technology Boulder Colorado 80305 USA

The speed of elementary quantum gates, particularly two-qubit gates, ultimately sets the limit on the speed at which quantum circuits can operate. In this work, we experimentally demonstrate commonly used two-qubit gates at nearly the fastest possible speed allowed by the physical interaction strength between two superconducting transmon qubits. We achieve this quantum speed limit by implementing experimental gates designed using a machine-learning-inspired optimal control method. Importantly, our method only requires the single-qubit drive strength to be moderately larger than the interaction strength to achieve an arbitrary two-qubit gate close to its analytical speed limit with high fidelity. Thus the method is applicable to a variety of platforms, including those with comparable single-qubit and two-qubit gate speeds, or those with always-on interactions. We expect our method to offer significant speedups for non-native two-qubit gates that are typically achieved with a long sequence of single-qubit and native two-qubit gates.

关键词： quantum circuits quantum control quantum gates quantum information processing Superconducting qubits

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Traceable random numbers from a nonlocal quantum advantage

arXiv

引用

arXiv 2024年

作者： Kavuri, Gautam A. Palfree, Jasper Reddy, Dileep V. Zhang, Yanbao Bienfang, Joshua C. Mazurek, Michael D. Alhejji, Mohammad A. Siddiqui, Aliza U. Cavanagh, Joseph M. Dalal, Aagam Abellán, Carlos Amaya, Waldimar Mitchell, Morgan W. Stange, Katherine E. Beale, Paul D. Brandão, Luís T.A.N. Booth, Harold Peralta, René Nam, Sae Woo Mirin, Richard P. Stevens, Martin J. Knill, Emanuel Shalm, Lynden K. Department of Physics University of Colorado BoulderCO80309 United States The National Institute of Standards and Technology BoulderCO80305 United States Quantum Information Science Section Computational Sciences and Engineering Division Oak Ridge National Laboratory Oak RidgeTN37831 United States Joint Quantum Institute National Institute of Standards and Technology University of Maryland 100 Bureau Drive GaithersburgMD20899 United States Center for Quantum Information and Control University of New Mexico AlbuquerqueNM87131 United States Department of Electrical Computer and Energy Engineering University of Colorado BoulderCO80309 United States Physical Measurement Laboratory National Institute of Standards and Technology GaithersburgMD20899 United States Quside Technologies S.L. Castelldefels Barcelona Spain ICFO-Institut de Ciencies Fotoniques The Barcelona Institute of Science and Technology Castelldefels Barcelona08860 Spain ICREA - Institució Catalana de Recerca i Estudis Avançats Barcelona08010 Spain Department of Mathematics University of Colorado BoulderCO80309 United States GaithersburgMD20899 United States Information Technology Laboratory National Institute of Standards and Technology GaithersburgMD20899 United States Physical Measurement Laboratory National Institute of Standards and Technology BoulderCO80305 United States Center for Theory of Quantum Matter University of Colorado BoulderCO80305 United States Applied and Computational Mathematics Division National Institute of Standards and Technology BoulderCO80305 United States Quantum Engineering Initiative Department of Electrical Computer and Energy Engineering University of Colorado BoulderCO80309 United States

The unpredictability of random numbers is fundamental to both digital security [1, 2] and applications that fairly distribute resources [3, 4]. However, existing random number generators have limitations—the generation processes cannot be fully traced, audited, and certified to be unpredictable. The algorithmic steps used in pseudorandom number generators [5] are auditable, but they cannot guarantee that their outputs were a priori unpredictable given knowledge of the initial seed. Device-independent quantum random number generators [6–9] can ensure that the source of randomness was unknown beforehand, but the steps used to extract the randomness are vulnerable to tampering. Here, for the first time, we demonstrate a fully traceable random number generation protocol based on device-independent techniques. Our protocol extracts randomness from unpredictable non-local quantum correlations, and uses distributed intertwined hash chains to cryptographically trace and verify the extraction process. This protocol is at the heart of a public traceable and certifiable quantum randomness beacon that we have launched [10]. Over the first 40 days of operation, we completed the protocol 7434 out of 7454 attempts—a success rate of 99.7%. Each time the protocol succeeded, the beacon emitted a pulse of 512 bits of traceable randomness. The bits are certified to be uniform with error times actual success probability bounded by 2−64. The generation of certifiable and traceable randomness represents one of the first public services that operates with an entanglement-derived advantage over comparable classical approaches. Copyright © 2024, The Authors. All rights reserved.

关键词： Random number generation

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RelJoin: Relative-cost-based Selection of Distributed Join Methods for Query Plan Optimization

arXiv

引用

arXiv 2023年

作者： Liang, Feng Lau, Francis C.M. Cui, Heming Li, Yupeng Lin, Bing Li, Chengming Hu, Xiping Artificial Intelligence Research Institute Shenzhen MSU-BIT University Shenzhen China Guangdong-Hong Kong-Macao Joint Laboratory for Emotional Intelligence and Pervasive Computing Shenzhen MSU-BIT University Shenzhen China School of Medical Technology Beijing Institute of Technology Beijing China Department of Computer Science The University of Hong Kong Hong Kong Department of Interactive Media Hong Kong Baptist University Hong Kong College of Physics and Energy Fujian Normal University Fuzhou China Key Laboratory of Quantum Manipulation and New Energy Materials Fuzhou China School of Computer Science Peking University Bejing China

Selecting appropriate distributed join methods for logical join operations in a query plan is crucial for the performance of data-intensive scalable computing (DISC). Different network communication patterns in the data exchange phase generate varying network communication workloads and significantly affect the distributed join performance. However, most cost-based query optimizers focus on the local computing cost and do not precisely model the network communication cost. We propose a cost model for various distributed join methods to optimize join queries in DISC platforms. Our method precisely measures the network and local computing workloads in different execution phases, using information on the size and cardinality statistics of datasets and cluster join parallelism. Our cost model reveals the importance of the relative size of the joining datasets. We implement an efficient distributed join selection strategy, known as RelJoin in SparkSQL, which is an industry-prevalent distributed data processing framework. RelJoin uses runtime adaptive statistics for accurate cost estimation and selects optimal distributed join methods for logical joins to optimize the physical query plan. The evaluation results on the TPC-DS benchmark show that RelJoin performs best in 62 of the 97 queries and can reduce the average query time by 21% compared with other strategies. © 2023, CC BY-NC-ND.

关键词： Electronic data interchange

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Multipartite entanglement vs nonlocality for two families of N-qubit states

arXiv

引用

arXiv 2024年

作者： Srivastava, Sanchit Ghose, Shohini Institute for Quantum Computing University of Waterloo WaterlooONN2L 3G1 Canada Department of Physics and Astronomy University of Waterloo WaterlooONN2L 3G1 Canada Department of Physics and Computer Science Wilfrid Laurier University WaterlooONN2L 3C5 Canada Perimeter Institute for Theoretical Physics 31 Caroline St N WaterlooONN2L 2Y5 Canada

quantum states of multiple qubits can violate Bell-type inequalities when there is entanglement present between the qubits, indicating nonlocal behaviour of correlations. We analyze the relation between multipartite entanglement and genuine multipartite nonlocality, characterized by Svetlichny inequality violations, for two families of N-qubit states. We show that for the generalized GHZ family of states, Svetlichny inequality is not violated when the n-tangle is less than 1/2 for any number of qubits. On the other hand, the maximal slice states always violate the Svetlichny inequality when n-tangle is nonzero, and the violation increases monotonically with tangle when the number of qubits is even. Our work generalizes the relations between tangle and Svetlichny inequality violation previously derived for three qubits. © 2024, CC BY.

关键词： quantum entanglement

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Provably efficient variational generative modeling of quantum many-body systems via quantum-probabilistic information geometry

arXiv

引用

arXiv 2022年

作者： Sbahi, Faris M. Martinez, Antonio J. Patel, Sahil Saberi, Dmitri Yoo, Jae Hyeon Roeder, Geoffrey Verdon, Guillaume X Mountain View Mountain ViewCA United States Google Brain Mountain ViewCA United States Department of Computer Science UC Berkeley Berkeley United States Department of Mathematics Stanford University Stanford United States Institute for Quantum Computing University of Waterloo ON Canada Department of Applied Mathematics University of Waterloo ON Canada Department of Computer Science Princeton University PrincetonNJ United States

The dual tasks of quantum Hamiltonian learning and quantum Gibbs sampling are relevant to many important problems in physics and chemistry. In the low temperature regime, algorithms for these tasks often suffer from intractabilities, for example from poor sample- or time-complexity. With the aim of addressing such intractabilities, we introduce a generalization of quantum natural gradient descent to parameterized mixed states, as well as provide a robust first-order approximating algorithm, quantum-Probabilistic Mirror Descent. We prove data sample efficiency for the dual tasks using tools from information geometry and quantum metrology, thus generalizing the seminal result of classical Fisher efficiency to a variational quantum algorithm for the first time. Our approaches extend previously sample-efficient techniques to allow for flexibility in model choice, including to spectrally-decomposed models like quantum Hamiltonian-Based Models, which may circumvent intractable time complexities. Our first-order algorithm is derived using a novel quantum generalization of the classical mirror descent duality. Both results require a special choice of metric, namely, the Bogoliubov-Kubo-Mori metric. To test our proposed algorithms numerically, we compare their performance to existing baselines on the task of quantum Gibbs sampling for the transverse field Ising model. Finally, we propose an initialization strategy leveraging geometric locality for the modelling of sequences of states such as those arising from quantum-stochastic processes. We demonstrate its effectiveness empirically for both real and imaginary time evolution while defining a broader class of potential applications. Copyright © 2022, The Authors. All rights reserved.

关键词： Mirrors

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Local Inaccessibility of Random Classical Information: Conditional Nonlocality demands Entanglement

arXiv

引用

arXiv 2023年

作者： Ghosh, Subhendu B. Chowdhury, Snehasish Roy Gupta, Tathagata Bhowmik, Anandamay Das Saha, Sutapa Bhattacharya, Some Sankar Guha, Tamal Physics and Applied Mathematics Unit Indian Statistical Institute 203 B.T. Road Kolkata700108 India Department of Astrophysics and High Energy Physics S. N. Bose National Center for Basic Sciences Block JD Sector III Salt Lake Kolkata700106 India International Centre for Theory of Quantum Technologies University of Gdansk Wita Stwosza 63 Gdansk80-308 Poland QICI Quantum Information and Computation Initiative Department of Computer Science The University of Hong Kong Pokfulam Road Hong Kong

Discrimination of quantum states under local operations and classical communication (LOCC) is an intriguing question in the context of local retrieval of classical information, encoded in the multipartite quantum systems. All the local quantum state discrimination premises, considered so far, mimic a basic communication set-up, where the spatially separated decoding devices are independent of any additional input. Here, exploring a generalized communication scenario we introduce a framework for input-dependent local quantum state discrimination, which we call local random authentication (LRA). Referring to the term nonlocality, often used to indicate the impossibility of local state discrimination, we coin the term conditional nonlocality for the impossibility associated with the task LRA. We report that conditional nonlocality necessitates the presence of entangled states in the ensemble, a feature absent from erstwhile nonlocality arguments based on local state discrimination. Conversely, all the states in a complete basis set being entangled implies conditional nonlocality. However, the impossibility of LRA also exhibits more conditional nonlocality with less entanglement. The relation between the possibility of LRA and local state discrimination for sets of multipartite quantum states, both in the perfect and conclusive cases, has also been established. The results highlight a completely new aspect of the interplay between the security of information in a network and quantum entanglement under the LOCC paradigm. © 2023, CC BY.

关键词： quantum entanglement

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