arXiv Machine Learning

Physically Constrained Ensemble Gaussian Process Modelling for Expensive Quantum Systems with Heteroskedastic Noise

arXiv:2606. 11240v1 Announce Type: cross Abstract: Accurate modeling of quantum many-body systems often requires computationally expensive simulations such as Density Matrix Renormalization Group (DMRG) or Quantum Monte Carlo (QMC) calculations.

arXiv Machine Learning
Jul 24

Machine-Learned Compact Subspace Generation for Quantum Selected Configuration Interaction within Density Matrix Embedding Framework

arXiv:2607. 20585v1 Announce Type: cross Abstract: Sample-based Quantum Diagonalization (SQD), an extension of Quantum Selected Configuration Interaction (QSCI), has emerged as a promising hybrid quantum-classical paradigm for computing molecular ground state energies.

By Ashish Kumar Patra, Anurag K. S. V., Ruchika Bhat, Sai Shankar P., Rahul Maitra, Jaiganesh G
arXiv Machine Learning
Aug 21

Quantum Gaussian processes for prediction of channel observations

arXiv:2608. 19306v1 Announce Type: cross Abstract: Given a set of input states, we consider the task of predicting the expectation value of a Pauli observable at the output of an unknown quantum evolution, using only a limited number of measurements.

By Jonas J\"ager, Yaroslav Khmelnitskiy, Paolo Braccia, Artur Miroszewski, Diego Garc\'ia-Mart\'in, M. Cerezo, Piotr Czarnik
arXiv Machine Learning
Jul 22

Enhanced NQS via Annealed Gradient Descent

arXiv:2607. 18865v1 Announce Type: cross Abstract: Neural quantum states offer expressive representations of quantum many-body wave functions, yet their practical accuracy can be limited by stochastic optimization rather than representational capacity.

By Shiwei Zhou, Yiming Huang, Xiao Yuan, Xiaoxia Cai
Hugging Face Trending Papers
Aug 13

AutoQuREO: A Framework for Automated Quantum Resource Estimation and Optimization

As quantum computing progresses from proof-of-principle demonstrations toward practical utility, a significant impediment is the need to augment algorithmic feasibility with system-level optimization across heterogeneous hardware and software stacks. Quantum resource estimation (QRE) plays a central role in this transition, yet existing approaches remain largely compilation-heavy or domain-knowledge-guided symbolic annotations, and tightly coupled to long-term fault-tolerant assumptions, limiting their topical applicability.

arXiv Machine Learning
5d ago

Scaling Density Functional Theory with Gaussian Splatting

The paper introduces Gaussian Splatting for Density Functional Theory (GS‑DFT), a method that represents molecular orbitals as a cloud of Gaussians optimized via gradient descent. GS‑DFT replaces fixed atom‑centered basis sets with an adaptive, differentiable orthogonalization and efficient two‑electron integral evaluation, achieving accuracy comparable to large conventional bases with far fewer parameters. The solver scales quadratically with cloud size, enabling simulations of up to 2,742 atoms on a single four‑GPU node at triple‑zeta precision.

By Andr\'es Guzm\'an-Cordero, Cindy Zhang, Majdi Hassan, Marta Skreta, Kirill Neklyudov, Matija Medvidovi\'c
arXiv Machine Learning
Sep 10

Conformalized Quantum DeepONet Ensembles: Towards Scalable Operator Learning with Distribution-Free Guarantees

The paper introduces Conformalized Quantum DeepONet Ensembles, a framework that combines Quantum Orthogonal Neural Networks (QOrthoNNs) with split conformal calibration to address the quadratic cost of dense neural layers and unreliable uncertainty quantification in operator learning. It demonstrates that QOrthoNNs achieve ×O(n) hidden‑layer running‑time scaling, improving on the ×O(n^2) cost of classical dense layers, while the ensemble approach provides a finite‑sample, distribution‑free lower bound on coverage for new input‑output function pairs. Experiments on synthetic benchmarks and real‑world power‑system dynamics confirm accurate predictions and empirical coverage close to the target under both ideal and noisy quantum simulations.

By Purav Matlia, Christian Moya, Guang Lin
arXiv AI
Aug 14

AutoQuREO: A Framework for Automated Quantum Resource Estimation and Optimization

arXiv:2608. 12936v1 Announce Type: cross Abstract: As quantum computing progresses from proof-of-principle demonstrations toward practical utility, a significant impediment is the need to augment algorithmic feasibility with system-level optimization across heterogeneous hardware and software stacks.

By Harshkumar Oza, Aritra Sarkar, Syed Naqi Abbas, Rahul Bhowmick, Aryan Prakash, Prateek P Kulkarni, Krishna Kumar Sabapathy
arXiv Machine Learning
Aug 4

Adaptive Quantum Physics-Informed Neural Networks for Differential Equations with Applications to Fluid Dynamics

arXiv:2608. 00850v1 Announce Type: new Abstract: Physics-informed neural networks (PINNs) have emerged as a versatile approach for solving nonlinear partial differential equations (PDEs), yet achieving high accuracy efficiently using these techniques remains challenging for high-dimensional or multiscale systems.

By Fabio Pereira dos Santos, Renato Portugal, J\'ulio de Castro Vargas Fernandes, Lucas Timotheo Sanches