Peng Cheng

Sathya Chitturi, Zhurun Ji, Alexander Petsch et al.

The observation and description of collective excitations in solids is a fundamental issue when seeking to understand the physics of a many-body system. Analysis of these excitations is usually carried out by measuring the dynamical structure factor, S(Q, $ω$), with inelastic neutron or x-ray scattering techniques and comparing this against a calculated dynamical model. Here, we develop an artificial intelligence framework which combines a neural network trained to mimic simulated data from a model Hamiltonian with automatic differentiation to recover unknown parameters from experimental data. We benchmark this approach on a Linear Spin Wave Theory (LSWT) simulator and advanced inelastic neutron scattering data from the square-lattice spin-1 antiferromagnet La$_2$NiO$_4$. We find that the model predicts the unknown parameters with excellent agreement relative to analytical fitting. In doing so, we illustrate the ability to build and train a differentiable model only once, which then can be applied in real-time to multi-dimensional scattering data, without the need for human-guided peak finding and fitting algorithms. This prototypical approach promises a new technology for this field to automatically detect and refine more advanced models for ordered quantum systems.

Zhantao Chen, Cheng Peng, Alexander N. Petsch et al.

Advanced experimental measurements are crucial for driving theoretical developments and unveiling novel phenomena in condensed matter and material physics, which often suffer from the scarcity of facility resources and increasing complexities. To address the limitations, we introduce a methodology that combines machine learning with Bayesian optimal experimental design (BOED), exemplified with x-ray photon fluctuation spectroscopy (XPFS) measurements for spin fluctuations. Our method employs a neural network model for large-scale spin dynamics simulations for precise distribution and utility calculations in BOED. The capability of automatic differentiation from the neural network model is further leveraged for more robust and accurate parameter estimation. Our numerical benchmarks demonstrate the superior performance of our method in guiding XPFS experiments, predicting model parameters, and yielding more informative measurements within limited experimental time. Although focusing on XPFS and spin fluctuations, our method can be adapted to other experiments, facilitating more efficient data collection and accelerating scientific discoveries.

Yuan Ni, Zhantao Chen, Alexander N. Petsch et al.

Significant challenges exist in efficient data analysis of most advanced experimental and observational techniques because the collected signals often include unwanted contributions--such as background and signal distortions--that can obscure the physically relevant information of interest. To address this, we have developed a self-supervised machine-learning approach for source separation using a dual implicit neural representation framework that jointly trains two neural networks: one for approximating distortions of the physical signal of interest and the other for learning the effective background contribution. Our method learns directly from the raw data by minimizing a reconstruction-based loss function without requiring labeled data or pre-defined dictionaries. We demonstrate the effectiveness of our framework by considering a challenging case study involving large-scale simulated as well as experimental momentum-energy-dependent inelastic neutron scattering data in a four-dimensional parameter space, characterized by heterogeneous background contributions and unknown distortions to the target signal. The method is found to successfully separate physically meaningful signals from a complex or structured background even when the signal characteristics vary across all four dimensions of the parameter space. An analytical approach that informs the choice of the regularization parameter is presented. Our method offers a versatile framework for addressing source separation problems across diverse domains, ranging from superimposed signals in astronomical measurements to structural features in biomedical image reconstructions.

Cheng Peng, Wei-An Lin, Rama Chellappa et al.

Undersampled MR image recovery has been widely studied for accelerated MR acquisition. However, it has been mostly studied under a single sequence scenario, despite the fact that multi-sequence MR scan is common in practice. In this paper, we aim to optimize multi-sequence MR image recovery from undersampled k-space data under an overall time constraint while considering the difference in acquisition time for various sequences. We first formulate it as a constrained optimization problem and then show that finding the optimal sampling strategy for all sequences and the best recovery model at the same time is combinatorial and hence computationally prohibitive. To solve this problem, we propose a blind recovery model that simultaneously recovers multiple sequences, and an efficient approach to find proper combination of sampling strategy and recovery model. Our experiments demonstrate that the proposed method outperforms sequence-wise recovery, and sheds light on how to decide the undersampling strategy for sequences within an overall time budget.

Zheng-Zhi Sun, Cheng Peng, Ding Liu et al.

Tensor network (TN) has recently triggered extensive interests in developing machine-learning models in quantum many-body Hilbert space. Here we purpose a generative TN classification (GTNC) approach for supervised learning. The strategy is to train the generative TN for each class of the samples to construct the classifiers. The classification is implemented by comparing the distance in the many-body Hilbert space. The numerical experiments by GTNC show impressive performance on the MNIST and Fashion-MNIST dataset. The testing accuracy is competitive to the state-of-the-art convolutional neural network while higher than the naive Bayes classifier (a generative classifier) and support vector machine. Moreover, GTNC is more efficient than the existing TN models that are in general discriminative. By investigating the distances in the many-body Hilbert space, we find that (a) the samples are naturally clustering in such a space; and (b) bounding the bond dimensions of the TN's to finite values corresponds to removing redundant information in the image recognition. These two characters make GTNC an adaptive and universal model of excellent performance.