Land-use change simulation and assessment of driving factors in the loess hilly region - a case study as Pengyang County

The main objective of this study is to evaluate the land-use change and its relationship with its driving factors in the loess hilly region. In this study, a case study was carried out in Pengyang County. We set two land-use demand scenarios (a baseline scenario (scenario 1) and a real land-use requirement scenario (scenario 2)) during year 2001-2005 via assuming the effect of driving factors on land-use change keeps stable from 1993 to 2005. Two simulated land-use patterns of 2005 are therefore achieved accordingly by use of the conversion of land use and its effects model at small regional extent. Kappa analyses are conducted to compare each simulated land-use pattern with the reality. Results show that (1) the associated kappa values were decreased from 0.83 in 1993-2000 to 0.27 (in scenario 1) and 0.23 (in scenario 2) in 2001-2005 and (2) forest and grassland were the land-use types with highest commission errors, which implies that conversion of both the land-use types mentioned above is the main determinant of change of kappa values. Our study indicates the land-use change was driven by the synthetic multiply factors including natural and social-economic factors (e.g., slope, aspect, elevation, distance to road, soil types, and population dense) in 1993-2000 until "Grain for Green Project" was implemented and has become the dominant factor in 2001-2005

RTGen: Generating Region-Text Pairs for Open-Vocabulary Object Detection

Open-vocabulary object detection (OVD) requires solid modeling of the region-semantic relationship, which could be learned from massive region-text pairs. However, such data is limited in practice due to significant annotation costs. In this work, we propose RTGen to generate scalable open-vocabulary region-text pairs and demonstrate its capability to boost the performance of open-vocabulary object detection. RTGen includes both text-to-region and region-to-text generation processes on scalable image-caption data. The text-to-region generation is powered by image inpainting, directed by our proposed scene-aware inpainting guider for overall layout harmony. For region-to-text generation, we perform multiple region-level image captioning with various prompts and select the best matching text according to CLIP similarity. To facilitate detection training on region-text pairs, we also introduce a localization-aware region-text contrastive loss that learns object proposals tailored with different localization qualities. Extensive experiments demonstrate that our RTGen can serve as a scalable, semantically rich, and effective source for open-vocabulary object detection and continue to improve the model performance when more data is utilized, delivering superior performance compared to the existing state-of-the-art methods.Comment: Technical repor

Augmenting x-ray single particle imaging reconstruction with self-supervised machine learning

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

Machine learning enabled experimental design and parameter estimation for ultrafast spin dynamics

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

Direct prediction of phonon density of states with Euclidean neural networks

Machine learning has demonstrated great power in materials design, discovery, and property prediction. However, despite the success of machine learning in predicting discrete properties, challenges remain for continuous property prediction. The challenge is aggravated in crystalline solids due to crystallographic symmetry considerations and data scarcity. Here we demonstrate the direct prediction of phonon density of states using only atomic species and positions as input. We apply Euclidean neural networks, which by construction are equivariant to 3D rotations, translations, and inversion and thereby capture full crystal symmetry, and achieve high-quality prediction using a small training set of $\sim 10^{3}$ examples with over 64 atom types. Our predictive model reproduces key features of experimental data and even generalizes to materials with unseen elements,and is naturally suited to efficiently predict alloy systems without additional computational cost. We demonstrate the potential of our network by predicting a broad number of high phononic specific heat capacity materials. Our work indicates an efficient approach to explore materials' phonon structure, and can further enable rapid screening for high-performance thermal storage materials and phonon-mediated superconductors.Comment: 21 pages total, 5 main figures + 16 supplementary figures. To appear in Advanced Science (2021

Machine Learning on Neutron and X-Ray Scattering

Neutron and X-ray scattering represent two state-of-the-art materials characterization techniques that measure materials' structural and dynamical properties with high precision. These techniques play critical roles in understanding a wide variety of materials systems, from catalysis to polymers, nanomaterials to macromolecules, and energy materials to quantum materials. In recent years, neutron and X-ray scattering have received a significant boost due to the development and increased application of machine learning to materials problems. This article reviews the recent progress in applying machine learning techniques to augment various neutron and X-ray scattering techniques. We highlight the integration of machine learning methods into the typical workflow of scattering experiments. We focus on scattering problems that faced challenge with traditional methods but addressable using machine learning, such as leveraging the knowledge of simple materials to model more complicated systems, learning with limited data or incomplete labels, identifying meaningful spectra and materials' representations for learning tasks, mitigating spectral noise, and many others. We present an outlook on a few emerging roles machine learning may play in broad types of scattering and spectroscopic problems in the foreseeable future.Comment: 56 pages, 12 figures. Feedback most welcom

Capturing dynamical correlations using implicit neural representations

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, $\omega$), 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.Comment: 12 pages, 7 figure

Fluctuation-driven, topology-stabilized order in a correlated nodal semimetal

The interplay between strong electron correlation and band topology is at the forefront of condensed matter research. As a direct consequence of correlation, magnetism enriches topological phases and also has promising functional applications. However, the influence of topology on magnetism remains unclear, and the main research effort has been limited to ground state magnetic orders. Here we report a novel order above the magnetic transition temperature in magnetic Weyl semimetal (WSM) CeAlGe. Such order shows a number of anomalies in electrical and thermal transport, and neutron scattering measurements. We attribute this order to the coupling of Weyl fermions and magnetic fluctuations originating from a three-dimensional Seiberg-Witten monopole, which qualitatively agrees well with the observations. Our work reveals a prominent role topology may play in tailoring electron correlation beyond ground state ordering, and offers a new avenue to investigate emergent electronic properties in magnetic topological materials.Comment: 32 pages, 15 figure

Massive Scale Data Analytics at LCLS-II

The increasing volumes of data produced at light sources such as the Linac Coherent Light Source (LCLS) enable the direct observation of materials and molecular assemblies at the length and timescales of molecular and atomic motion. This exponential increase in the scale and speed of data production is prohibitive to traditional analysis workflows that rely on scientists tuning parameters during live experiments to adapt data collection and analysis. User facilities will increasingly rely on the automated delivery of actionable information in real time for rapid experiment adaptation which presents a considerable challenge for data acquisition, data processing, data management, and workflow orchestration. In addition, the desire from researchers to accelerate science requires rapid analysis, dynamic integration of experiment and theory, the ability to visualize results in near real-time, and the introduction of ML and AI techniques. We present the LCLS-II Data System architecture which is designed to address these challenges via an adaptable data reduction pipeline (DRP) to reduce data volume on-thefly, online monitoring analysis software for real-time data visualization and experiment feedback, and the ability to scale to computing needs by utilizing local and remote compute resources, such as the ASCR Leadership Class Facilities, to enable quasi-real-time data analysis in minutes. We discuss the overall challenges facing LCLS, our ongoing work to develop a system responsive to these challenges, and our vision for future developments