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.