Joshua J. Turner

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.

Abhijatmedhi Chotrattanapituk, Ryotaro Okabe, Eunbi Rha et al.

Magnetic order is a fundamental property of materials, governing collective behavior and enabling a broad range of functionalities. Yet magnetic structure remains difficult to determine: experiments are costly and specialized, while first-principles methods often struggle with the noncollinear and incommensurate orders found in real materials. Here we introduce magnetic structure network (MSN), an E(3) equivariant graph neural network that predicts both collinear and non-collinear magnetic structures directly from atomic crystal structures, trained directly on experimentally determined structures from MAGNDATA. By proposing the primitive modulated structure representation (PMSR), we are able to encode commensurate and incommensurate structures in a unified way without symmetry assumptions. The model achieves strong performance across all modulation components and reconstructs experimental magnetic structures with high fidelity. Our approach provides a scalable framework for rapid magnetic structure prediction and opens a route to data-driven discovery of magnetic materials.

Zhantao Chen, Cong Wang, Mingye Gao et al.

The development of X-ray Free Electron Lasers (XFELs) has opened numerous opportunities to probe atomic structure and ultrafast dynamics of various materials. Single Particle Imaging (SPI) with XFELs enables the investigation of biological particles in their natural physiological states with unparalleled temporal resolution, while circumventing the need for cryogenic conditions or crystallization. However, reconstructing real-space structures from reciprocal-space x-ray diffraction data is highly challenging due to the absence of phase and orientation information, which is further complicated by weak scattering signals and considerable fluctuations in the number of photons per pulse. In this work, we present an end-to-end, self-supervised machine learning approach to recover particle orientations and estimate reciprocal space intensities from diffraction images only. Our method demonstrates great robustness under demanding experimental conditions with significantly enhanced reconstruction capabilities compared with conventional algorithms, and signifies a paradigm shift in SPI as currently practiced at XFELs.

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.

Yuan Ni, Zhantao Chen, Cheng Peng et al.

Implicit neural representations (INRs) have emerged as a compact and parametric alternative to discrete array-based data representations, encoding information directly in neural network weights to enable resolution-independent representation and memory efficiency. However, existing INR approaches, when constrained to compact network sizes, struggle to faithfully represent the multi-scale structures, high-frequency information, and fine textures that characterize the majority of scientific datasets. To address this limitation, we propose WIEN-INR, a wavelet-informed implicit neural representation that distributes modeling across different resolution scales and employs a specialized kernel network at the finest scale to recover subtle details. This multi-scale architecture allows for the use of smaller networks to retain the full spectrum of information while preserving the training efficiency and reducing storage cost. Through extensive experiments on diverse scientific datasets spanning different scales and structural complexities, WIEN-INR achieves superior reconstruction fidelity while maintaining a compact model size. These results demonstrate WIEN-INR as a practical neural representation framework for high-fidelity scientific data encoding, extending the applicability of INRs to domains where efficient preservation of fine detail is essential.