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1. ULSA: unified language of synthesis actions for the representation of inorganic synthesis protocols

   https://doi.org/10.1039/d1dd00034a  

   Wang, Zheren; Cruse, Kevin; Fei, Yuxing; Chia, Ann; Zeng, Yan; Huo, Haoyan; He, Tanjin; Deng, Bowen; Kononova, Olga; Ceder, Gerbrand (June 2022, Digital Discovery)

   Applying AI power to predict syntheses of novel materials requires high-quality, large-scale datasets. Extraction of synthesis information from scientific publications is still challenging, especially for extracting synthesis actions, because of the lack of a comprehensive labeled dataset using a solid, robust, and well-established ontology for describing synthesis procedures. In this work, we propose the first unified language of synthesis actions (ULSA) for describing inorganic synthesis procedures. We created a dataset of 3040 synthesis procedures annotated by domain experts according to the proposed ULSA scheme. To demonstrate the capabilities of ULSA, we built a neural network-based model to map arbitrary inorganic synthesis paragraphs into ULSA and used it to construct synthesis flowcharts for synthesis procedures. Analysis of the flowcharts showed that (a) ULSA covers essential vocabulary used by researchers when describing synthesis procedures and (b) it can capture important features of synthesis protocols. The present work focuses on the synthesis protocols for solid-state, sol–gel, and solution-based inorganic synthesis, but the language could be extended in the future to include other synthesis methods. This work is an important step towards creating a synthesis ontology and a solid foundation for autonomous robotic synthesis. 

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2. Steady-State Synthesis of Colloidal Metal Nanocrystals

   https://doi.org/10.53941/mi.2025.100017  

   He, Jianlong; Yu, Hansong; Xia, Younan (May 2025, Materials and Interfaces)

   Despite remarkable progress, colloidal synthesis of metal nanocrystal is still far away from reaching the goal for robust, reproducible, and scalable production. Even with the adoption of seed-mediated growth, the synthesis can still be complicated by issues such as self-nucleation, galvanic replacement, stochastic symmetry reduction, and unwanted compositional variation. All these issues can be addressed by switching to steady-state synthesis characterized by a slow, constant, and tightly controlled reduction rate. Steady-state synthesis can be achieved by adding one reactant dropwise while using the other reactant in large excess, but this method is not suitable for scale-up production in a continuous flow reactor. There is a pressing need to develop alternative methods capable of establishing the steady-state kinetics characteristic of dropwise addition while introducing both reactants by one-shot injection. In this Perspective, we discuss a number of methods that allow for both one-shot injection and steady-state synthesis. 

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3. Concise Read-Only Specifications for Better Synthesis of Programs with Pointers

   https://doi.org/10.1007/978-3-030-44914-8_6  

   Costea Andreea, Zhu Amy (April 2020, 29th European Symposium on Programming)

   In program synthesis there is a well-known trade-off between concise and strong specifications: if a specification is too verbose, it might be harder to write than the program; if it is too weak, the synthesised program might not match the user’s intent. In this work we explore the use of annotations for restricting memory access permissions in program synthesis, and show that they can make specifications much stronger while remaining surprisingly concise. Specifically, we enhance Synthetic Separation Logic (SSL), a framework for synthesis of heap-manipulating programs, with the logical mechanism of read-only borrows. We observe that this minimalistic and conservative SSL extension benefits the synthesis in several ways, making it more (a) expressive (stronger correctness guarantees are achieved with a modest annotation overhead), (b) effective (it produces more concise and easier-to-read programs), (c) efficient (faster synthesis), and (d) robust (synthesis efficiency is less affected by the choice of the search heuristic). We explain the intuition and provide formal treatment for read-only borrows. We substantiate the claims (a)–(d) by describing our quantitative evaluation of the borrowing-aware synthesis implementation on a series of standard benchmark specifications for various heap-manipulating programs. 

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4. Dataset of solution-based inorganic materials synthesis procedures extracted from the scientific literature

   https://doi.org/10.1038/s41597-022-01317-2  

   Wang, Zheren; Kononova, Olga; Cruse, Kevin; He, Tanjin; Huo, Haoyan; Fei, Yuxing; Zeng, Yan; Sun, Yingzhi; Cai, Zijian; Sun, Wenhao; et al (December 2022, Scientific Data)

   Abstract The development of a materials synthesis route is usually based on heuristics and experience. A possible new approach would be to apply data-driven approaches to learn the patterns of synthesis from past experience and use them to predict the syntheses of novel materials. However, this route is impeded by the lack of a large-scale database of synthesis formulations. In this work, we applied advanced machine learning and natural language processing techniques to construct a dataset of 35,675 solution-based synthesis procedures extracted from the scientific literature. Each procedure contains essential synthesis information including the precursors and target materials, their quantities, and the synthesis actions and corresponding attributes. Every procedure is also augmented with the reaction formula. Through this work, we are making freely available the first large dataset of solution-based inorganic materials synthesis procedures. 

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5. Topochemical synthesis of 2D materials

   https://doi.org/10.1039/c8cs00649k  

   Xiao, Xu; Wang, Hao; Urbankowski, Patrick; Gogotsi, Yury (November 2018, Chemical Society Reviews)

   Since the demonstration of the unique properties of single-layer graphene and transition metal dichalcogenides (TMDs), research on two-dimensional (2D) materials has become one of the hottest topics, with the family of 2D materials quickly expanding. This expansion is mainly attributable to the development of new synthesis methods to create new materials. This review will summarize and critically analyze topochemical synthesis methods for synthesizing novel 2D materials. For example, the emerging family of 2D transition metal carbides, nitrides and carbonitrides (MXenes) are synthesized primarily by selective etching of “A” (metal) elements from MAX phases. Another 2D material, hydrogenated germanene is produced by selective etching of calcium digermanide (CaGe 2 ). The topochemical transformation of one dichalcogenide into another and 2D oxides into 2D carbides or nitrides have attracted great attention because materials with many useful and diverse properties can be obtained by these methods. Topochemical synthesis methods provide alternative ways of synthesizing 2D materials not requiring van der Waals bonded solid precursors or vapor phase deposition, but they have not been comprehensively reviewed. In this review, we describe common principles of topochemical synthesis of 2D materials, explain synthesis mechanisms and offer an outlook for future research. 

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