The prediction of chemical synthesis pathways plays a pivotal role in materials science research. Challenges, such as the complexity of synthesis pathways and the lack of comprehensive datasets, currently hinder our ability to predict these chemical processes accurately. However, recent advancements in generative artificial intelligence (GAI), including automated text generation and question-answering systems, coupled with fine-tuning techniques, have facilitated the deployment of large-scale AI models tailored to specific domains. In this study, we harness the power of the LLaMA2-7B model and enhance it through a learning process that incorporates 13878 pieces of structured material knowledge data. This specialized AI model, named MatChat, focuses on predicting inorganic material synthesis pathways. MatChat exhibits remarkable proficiency in generating and reasoning with knowledge in materials science. Although MatChat requires further refinement to meet the diverse material design needs, this research undeniably highlights its impressive reasoning capabilities and innovative potential in materials science. MatChat is now accessible online and open for use, with both the model and its application framework available as open source. This study establishes a robust foundation for collaborative innovation in the integration of generative AI in materials science.

In the quantum Monte Carlo (QMC) method, the pseudo-random number generator (PRNG) plays a crucial role in determining the computation time. However, the hidden structure of the PRNG may lead to serious issues such as the breakdown of the Markov process. Here, we systematically analyze the performance of different PRNGs on the widely used QMC method known as the stochastic series expansion (SSE) algorithm. To quantitatively compare them, we introduce a quantity called QMC efficiency that can effectively reflect the efficiency of the algorithms. After testing several representative observables of the Heisenberg model in one and two dimensions, we recommend the linear congruential generator as the best choice of PRNG. Our work not only helps improve the performance of the SSE method but also sheds light on the other Markov-chain-based numerical algorithms.

Considering the pivotal role of single-wavelength anomalous diffraction (SAD) in macromolecular crystallography, our objective was to introduce {DSAS}, a novel program designed for efficient anomalous scattering substructure determination. DSAS stands out with its core components: a modified phase-retrieval algorithm and automated parameter tuning. The software boasts an intuitive graphical user interface (GUI), facilitating seamless input of essential data and real-time monitoring. Extensive testing on DSAS has involved diverse datasets, encompassing proteins, nucleic acids, and various anomalous scatters such as sulfur (S), selenium (Se), metals, and halogens. The results confirm {DSAS}'s exceptional performance in accurately determining heavy atom positions, making it a highly effective tool in the field.

The exponential growth of literature is constraining researchers' access to comprehensive information in related fields. While natural language processing (NLP) may offer an effective solution to literature classification, it remains hindered by the lack of labelled dataset. In this article, we introduce a novel method for generating literature classification models through semi-supervised learning, which can generate labelled dataset iteratively with limited human input. We apply this method to train NLP models for classifying literatures related to several research directions, i.e., battery, superconductor, topological material, and artificial intelligence (AI) in materials science. The trained NLP `battery' model applied on a larger dataset different from the training and testing dataset can achieve F1 score of 0.738, which indicates the accuracy and reliability of this scheme. Furthermore, our approach demonstrates that even with insufficient data, the not-well-trained model in the first few cycles can identify the relationships among different research fields and facilitate the discovery and understanding of interdisciplinary directions.

We introduce Quafu-Qcover, an open-source cloud-based software package developed for solving combinatorial optimization problems using quantum simulators and hardware backends. Quafu-Qcover provides a standardized and comprehensive workflow that utilizes the quantum approximate optimization algorithm (QAOA). It facilitates the automatic conversion of the original problem into a quadratic unconstrained binary optimization (QUBO) model and its corresponding Ising model, which can be subsequently transformed into a weight graph. The core of Qcover relies on a graph decomposition-based classical algorithm, which efficiently derives the optimal parameters for the shallow QAOA circuit. Quafu-Qcover incorporates a dedicated compiler capable of translating QAOA circuits into physical quantum circuits that can be executed on Quafu cloud quantum computers. Compared to a general-purpose compiler, our compiler demonstrates the ability to generate shorter circuit depths, while also exhibiting superior speed performance. Additionally, the Qcover compiler has the capability to dynamically create a library of qubits coupling substructures in real-time, utilizing the most recent calibration data from the superconducting quantum devices. This ensures that computational tasks can be assigned to connected physical qubits with the highest fidelity. The Quafu-Qcover allows us to retrieve quantum computing sampling results using a task ID at any time, enabling asynchronous processing. Moreover, it incorporates modules for results preprocessing and visualization, facilitating an intuitive display of solutions for combinatorial optimization problems. We hope that Quafu-Qcover can serve as an instructive illustration for how to explore application problems on the Quafu cloud quantum computers.

FL-Online (http://fanlab.ac.cn) is an out-of-box modern web service featuring a user-friendly interface and simplified parameters, providing academic users with access to a series of online programs for biomolecular crystallography, including SAPI-online, OASIS-online, C-IPCAS-online and a series of upcoming software releases. Meanwhile, it is a highly scalable and maintainable web application framework that provides a powerful and flexible solution for academic web development needs. All the codes are open-source under MIT licenses in GitHub.

MicroMagnetic.jl is an open-source Julia package for micromagnetic and atomistic simulations. Using the features of the Julia programming language, MicroMagnetic.jl supports CPU and various GPU platforms, including NVIDIA, AMD, Intel, and Apple GPUs. Moreover, MicroMagnetic.jl supports Monte Carlo simulations for atomistic models and implements the nudged-elastic-band method for energy barrier computations. With built-in support for double and single precision modes and a design allowing easy extensibility to add new features, MicroMagnetic.jl provides a versatile toolset for researchers in micromagnetics and atomistic simulations.

We present a formalism of charge self-consistent dynamical mean field theory (DMFT) in combination with density functional theory (DFT) within the linear combination of numerical atomic orbitals (LCNAO) framework. We implemented the charge self-consistent $\rm DFT+DMFT$ formalism by interfacing a full-potential all-electron DFT code with three hybridization expansion-based continuous-time quantum Monte Carlo impurity solvers. The benchmarks on several 3d, 4f and 5f strongly correlated electron systems validated our formalism and implementation. Furthermore, within the LCANO framework, our formalism is general and the code architecture is extensible, so it can work as a bridge merging different LCNAO DFT packages and impurity solvers to do charge self-consistent $\rm DFT+DMFT$ calculations.

This paper introduces a hybrid approach combining Green's function Monte Carlo (GFMC) method with projected entangled pair state (PEPS) ansatz. This hybrid method regards PEPS as a trial state and a guiding wave function in GFMC. By leveraging PEPS's proficiency in capturing quantum state entanglement and GFMC's efficient parallel architecture, the hybrid method is well-suited for the accurate and efficient treatment of frustrated quantum spin systems. As a benchmark, we applied this approach to study the frustrated $J_1$-$J_2$ Heisenberg model on a square lattice with periodic boundary conditions (PBCs). Compared with other numerical methods, our approach integrating PEPS and GFMC shows competitive accuracy in the performance of ground-state energy. This paper provides systematic and comprehensive discussion of the approach of our previous work [Phys. Rev. B 109 235133 (2024)].

Scattering experiments become increasingly popular in modern scientific research, including the areas of materials, biology, chemistry, physics, etc. Besides, various types of scattering facilities have been developed recently, such as lab-based x-ray scattering equipment, national synchrotron facilities and large neutron facilities. These above-mentioned trends bring up fast-increasing data amounts of scattering data, as well as different scattering types (x-ray, neutron, laser and even microwaves). To help researchers process and analyze scattering data more efficiently, we developed a general and model-free scattering data analysis software based on matrix operation, which has the unique advantage of high throughput scattering data processing, analysis and visualization. To maximize generality and efficiency, data processing is performed based on a three-dimensional matrix, where scattering curves are saved as matrices or vectors, rather than the traditional definition of paired values. It can not only realize image batch processing, background subtraction and correction, but also analyze data according to scattering theory and model, such as radius of gyration, fractal dimension and other physical quantities. In the aspect of visualization, the software allows the modify the color maps of two-dimensional scattering images and the gradual color variation of one-dimensional curves to suit efficient data communications. In all, this new software can work as a stand-alone platform for researchers to process, analyze and visualize scattering data from different research facilities without considering different file types or formats. All codes in this manuscript are open-sourced and can be easily implemented in matrix-based software, such as MATLAB, Python and Igor.

SolarDesign (https://solardesign.cn/) is an online photovoltaic device simulation and design platform that provides engineering modeling analysis for crystalline silicon solar cells, as well as emerging high-efficiency solar cells such as organic, perovskite, and tandem cells. The platform offers user-updatable libraries of basic photovoltaic materials and devices, device-level multi-physics simulations involving optical-electrical-thermal interactions, and circuit-level compact model simulations based on detailed balance theory. Employing internationally advanced numerical methods, the platform accurately, rapidly, and efficiently solves optical absorption, electrical transport, and compact circuit models. It achieves multi-level photovoltaic simulation technology from "materials to devices to circuits" with fully independent intellectual property rights. Compared to commercial softwares, the platform achieves high accuracy and improves speed by more than an order of magnitude. Additionally, it can simulate unique electrical transport processes in emerging solar cells, such as quantum tunneling, exciton dissociation, and ion migration.

One of the primary concerns associated with ion cyclotron resonance heating (ICRH) is the enhanced impurity sputtering resulting from radio frequency (RF) sheath formation near plasma-facing components (PFCs), such as limiters. Developing a sputtering model integrated with RF sheath simulations allows for a more comprehensive understanding of the kinetic behavior of incident ions and their interactions with the limiter surface. We accordingly develop an impurity sputtering model "PMSAD", which computes the sputtering yield (amount of impurity) on the limiter surface based on incident ion characteristics and predicts the spatial distribution of impurities. The model provides a robust method for understanding and analyzing the impurity sputtering process from limiter surfaces, which is crucial for preventing ICRH surface erosion and reducing edge and core plasma contamination.

Controlled nuclear fusion represents a significant solution for future clean energy, with ion cyclotron range of frequency (ICRF) heating emerging as one of the most promising technologies for heating the fusion plasma. This study primarily presents a self-developed 2D ion cyclotron resonance antenna electromagnetic field solver (ICRAEMS) code implemented on the MATLAB platform, which solves the electric field wave equation by using the finite element method, establishing perfectly matched layer (PML) boundary conditions, and post-processing the electromagnetic field data. This code can be utilized to facilitate the design and optimization processes of antennas for ICRF heating technology. Furthermore, this study examines the electric field distribution and power spectrum associated with various antenna phases to investigate how different antenna configurations affect the electromagnetic field propagation and coupling characteristics.

Hypergraphs can accurately capture complex higher-order relationships, but it is challenging to identify their important nodes. In this paper, an improved PageRank (ImPageRank) algorithm is designed to identify important nodes in a directed hypergraph. The algorithm introduces the Jaccard similarity of directed hypergraphs. By comparing the numbers of common neighbors between nodes with the total number of their neighbors, the Jaccard similarity measure takes into account the similarity between nodes that are not directly connected, and can reflect the potential correlation between nodes. An improved susceptible-infected (SI) model in directed hypergraph is proposed, which considers nonlinear propagation mode and more realistic propagation mechanism. In addition, some important node evaluation methods are transferred from undirected hypergraphs and applied to directed hypergraphs. Finally, the ImPageRank algorithm is used to evaluate the performance of the SI model, network robustness and monotonicity. Simulations of real networks demonstrate the excellent performance of the proposed algorithm and provide a powerful framework for identifying important nodes in directed hypergraphs.

Model-free, data-driven prediction of chaotic motions is a long-standing challenge in nonlinear science. Stimulated by the recent progress in machine learning, considerable attention has been given to the inference of chaos by the technique of reservoir computing (RC). In particular, by incorporating a parameter-control channel into the standard RC, it is demonstrated that the machine is able to not only replicate the dynamics of the training states, but also infer new dynamics not included in the training set. The new machine-learning scheme, termed parameter-aware RC, opens up new avenues for data-based analysis of chaotic systems, and holds promise for predicting and controlling many real-world complex systems. Here, using typical chaotic systems as examples, we give a comprehensive introduction to this powerful machine-learning technique, including the algorithm, the implementation, the performance, and the open questions calling for further studies.