Computing the ground state of interacting quantum matter is a long-standing challenge, especially for complex two-dimensional systems. Recent developments have highlighted the potential of neural quantum states to solve the quantum many-body problem by encoding the many-body wavefunction into artificial neural networks. However, this method has faced the critical limitation that existing optimization algorithms are not suitable for training modern large-scale deep network architectures. Here, we introduce a minimum-step stochastic-reconfiguration optimization algorithm, which allows us to train deep neural quantum states with up to 10 parameters. We demonstrate our method for paradigmatic frustrated spin-1/2 models on square and triangular lattices, for which our trained deep networks approach machine precision and yield improved variational energies compared to existing results. Equipped with our optimization algorithm, we find numerical evidence for gapless quantum-spin-liquid phases in the considered models, an open question to date. We present a method that captures the emergent complexity in quantum many-body problems through the expressive power of large-scale artificial neural networks.
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http://dx.doi.org/10.1038/s41567-024-02566-1 | DOI Listing |
J Chem Theory Comput
January 2025
Lehrstuhl für Theoretische Chemie II, Ruhr-Universität Bochum, Bochum 44780, Germany.
Training accurate machine learning potentials requires electronic structure data comprehensively covering the configurational space of the system of interest. As the construction of this data is computationally demanding, many schemes for identifying the most important structures have been proposed. Here, we compare the performance of high-dimensional neural network potentials (HDNNPs) for quantum liquid water at ambient conditions trained to data sets constructed using random sampling as well as various flavors of active learning based on query by committee.
View Article and Find Full Text PDFEnviron Sci Technol
January 2025
Shandong Key Laboratory of Water Pollution Control and Resource Reuse, School of Environmental Science and Engineering, Shandong University, Qingdao 266237, P. R. China.
Membrane distillation (MD) efficiently desalinizes and treats high-salinity water as well as addresses the challenges in handling concentrated brines and wastewater. However, silica scaling impeded the effectiveness of MD for treating hypersaline water and wastewater. Herein, the effects of humic acid (HA) on silica scaling behavior during MD are systematically investigated.
View Article and Find Full Text PDFPCN Rep
March 2025
Advanced Neuroimaging Center, Institute for Quantum Medical Science National Institutes for Quantum Science and Technology Chiba Japan.
Aim: Superiority illusion (SI), a cognitive bias where individuals perceive themselves as better than others, may serve as a psychological mechanism that contributes to well-being and resilience in older adults. However, the specific neural basis of SI in elderly populations remains underexplored. This study aims to identify brain regions partially associated with SI, exploring its potential role in adaptive psychological processes.
View Article and Find Full Text PDFAnal Chim Acta
February 2025
School of Life Sciences, The Second Affiliated Hospital, Medical Science and Technology Innovation Center, Shandong First Medical University & Shandong Academy of Medical Sciences, Jinan, 250117, PR China. Electronic address:
Background: Glioma accounts for 80 % of all malignant primary brain tumors with a high mortality rate. Histopathological examination is the current diagnostic methods for glioma, but its invasive surgical interventions can cause cerebral edema or impair neural functioning. Liquid biopsy proves to be an efficient method for glioma detection.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
BIFOLD─Berlin Institute for the Foundations of Learning and Data, 10587 Berlin, Germany.
While machine learning (ML) models have been able to achieve unprecedented accuracies across various prediction tasks in quantum chemistry, it is now apparent that accuracy on a test set alone is not a guarantee for robust chemical modeling such as stable molecular dynamics (MD). To go beyond accuracy, we use explainable artificial intelligence (XAI) techniques to develop a general analysis framework for atomic interactions and apply it to the SchNet and PaiNN neural network models. We compare these interactions with a set of fundamental chemical principles to understand how well the models have learned the underlying physicochemical concepts from the data.
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