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Quantum kernel methods (QKMs) offer an appealing framework for machine learning on near-term quantum computers. However, QKMs generically suffer from exponential concentration, requiring an exponential number of measurements to resolve the…

Strongly Correlated Electrons · Physics 2025-08-15 Ayana Sarkar , Martin Schnee , Roya Radgohar , Mojde Fadaie , Victor Drouin-Touchette , Stefanos Kourtis

Transformers have attained outstanding performance across various modalities, owing to their simple but powerful scaled-dot-product (SDP) attention mechanisms. Researchers have attempted to migrate Transformers to graph learning, but most…

Machine Learning · Computer Science 2026-01-30 Liheng Ma , Soumyasundar Pal , Yingxue Zhang , Philip H. S. Torr , Mark Coates

Crystal structure determination from powder diffraction patterns is a complex challenge in materials science, often requiring extensive expertise and computational resources. This study introduces DiffractGPT, a generative pre-trained…

Materials Science · Physics 2025-08-13 Kamal Choudhary

Tomographic reconstruction of the many-body quantum state of a scalable qubit system is of paramount importance in quantum computing technologies. However, conventional approaches which use tomographically orthogonal base measurements…

Quantum Physics · Physics 2024-10-31 Kangheun Kim , Jaewook Ahn

In the context of Rydberg anti-blockade, this paper proposes a new scheme for a high-fidelity controlled-unitary gate based on non-adiabatic holonomic quantum computation. Under specific detuning and interaction conditions, the scheme…

Quantum Physics · Physics 2026-03-19 Le-Jiang Yu , Jia Zheng , Kun Pu , Chao Gao

Generative Adversarial Networks (GANs) have demonstrated immense potential in synthesizing diverse and high-fidelity images. However, critical questions remain unanswered regarding how quantum principles might best enhance their…

Simulating quantum dynamics of lattice gauge theories (LGTs) is an exciting frontier in quantum science. Programmable quantum simulators based on neutral atom arrays are a promising approach to achieve this goal, since strong Rydberg…

Quantum Physics · Physics 2024-08-07 Johannes Feldmeier , Nishad Maskara , Nazlı Uğur Köylüoğlu , Mikhail D. Lukin

We present a novel graph Transformer generative adversarial network (GTGAN) to learn effective graph node relations in an end-to-end fashion for challenging graph-constrained architectural layout generation tasks. The proposed…

Computer Vision and Pattern Recognition · Computer Science 2024-01-17 Hao Tang , Ling Shao , Nicu Sebe , Luc Van Gool

It is believed that one of the first useful applications for a quantum computer will be the preparation of groundstates of molecular Hamiltonians. A crucial task involving state preparation and readout is obtaining physical observables of…

Graph Transformers (GTs) have recently demonstrated remarkable performance across diverse domains. By leveraging attention mechanisms, GTs are capable of modeling long-range dependencies and complex structural relationships beyond local…

Machine Learning · Computer Science 2025-06-06 Jiachen Tang , Zhonghao Wang , Sirui Chen , Sheng Zhou , Jiawei Chen , Jiajun Bu

In quantum many-body systems, measurements can induce qualitative new features, but their simulation is hindered by the exponential complexity involved in sampling the measurement results. We propose to use machine learning to assist the…

Quantum Physics · Physics 2024-12-03 Yuchen Zhu , Molei Tao , Yuebo Jin , Xie Chen

Graph Transformers (GTs) have demonstrated significant advantages in graph representation learning through their global attention mechanisms. However, the self-attention mechanism in GTs tends to neglect the inductive biases inherent in…

Machine Learning · Computer Science 2024-12-04 Lei Yu , Hongyang Chen , Jingsong Lv , Linyao Yang

Novel concepts are essential for design innovation and can be generated with the aid of data stimuli and computers. However, current generative design algorithms focus on diagrammatic or spatial concepts that are either too abstract to…

Computation and Language · Computer Science 2021-11-17 Qihao Zhu , Jianxi Luo

Graph pre-training has been concentrated on graph-level tasks involving small graphs (e.g., molecular graphs) or learning node representations on a fixed graph. Extending graph pre-trained models to web-scale graphs with billions of nodes…

Machine Learning · Computer Science 2025-11-07 Yufei He , Zhenyu Hou , Yukuo Cen , Jun Hu , Feng He , Xu Cheng , Jie Tang , Bryan Hooi

We propose an approach for learning probability distributions as differentiable quantum circuits (DQC) that enable efficient quantum generative modelling (QGM) and synthetic data generation. Contrary to existing QGM approaches, we perform…

Quantum Physics · Physics 2024-11-15 Oleksandr Kyriienko , Annie E. Paine , Vincent E. Elfving

We develop an approach to realize a quantum switch for Rydberg excitation in atoms with $Y$-typed level configuration. We find that the steady population on two different Rydberg states can be reversibly exchanged in a controllable way by…

Atomic Physics · Physics 2017-09-14 Jing Qian

As the computing power of modern hardware is increasing strongly, pre-trained deep learning models (e.g., BERT, GPT-3) learned on large-scale datasets have shown their effectiveness over conventional methods. The big progress is mainly…

Computer Vision and Pattern Recognition · Computer Science 2021-11-09 Hanting Chen , Yunhe Wang , Tianyu Guo , Chang Xu , Yiping Deng , Zhenhua Liu , Siwei Ma , Chunjing Xu , Chao Xu , Wen Gao

Interatomic potentials learned using machine learning methods have been successfully applied to atomistic simulations. However, accurate models require large training datasets, while generating reference calculations is computationally…

Machine Learning · Computer Science 2024-01-23 John Falk , Luigi Bonati , Pietro Novelli , Michele Parrinello , Massimiliano Pontil

In this work, we adopt the Gradient Projection Method (GPM) to problems of quantum control. For general $N$-level closed and open quantum systems, we derive the corresponding adjoint systems and gradients of the objective functionals, and…

Quantum Physics · Physics 2025-09-03 Oleg Morzhin , Alexander Pechen

The de novo generation of molecules with desirable properties is a critical challenge, where diffusion models are computationally intensive and autoregressive models struggle with error propagation. In this work, we introduce the Graph…

Machine Learning · Computer Science 2025-12-03 Haozhuo Zheng , Cheng Wang , Yang Liu