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Register a new userInorganic Materials Synthesis Planning with Literature-Trained Neural Networks
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Leveraging new data sources is a key step in accelerating the pace of materials design and discovery. To complement the strides in synthesis planning driven by historical, experimental, and computed data, we present an automated method for connecting scientific literature to synthesis insights. Starting from natural language text, we apply word embeddings from language models, which are fed into a named entity recognition model, upon which a conditional variational autoencoder is trained to generate syntheses for arbitrary materials. We show the potential of this technique by predicting precursors for two perovskite materials, using only training data published over a decade prior to their first reported syntheses. We demonstrate that the model learns representations of materials corresponding to synthesis-related properties, and that the models behavior complements existing thermodynamic knowledge. Finally, we apply the model to perform synthesizability screening for proposed novel perovskite compounds.
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Synthesis of advanced inorganic materials with minimum number of trials is of paramount importance towards the acceleration of inorganic materials development. The enormous complexity involved in existing multi-variable synthesis methods leads to high uncertainty, numerous trials and exorbitant cost. Recently, machine learning (ML) has demonstrated tremendous potential for material research. Here, we report the application of ML to optimize and accelerate material synthesis process in two representative multi-variable systems. A classification ML model on chemical vapor deposition-grown MoS2 is established, capable of optimizing the synthesis conditions to achieve higher success rate. While a regression model is constructed on the hydrothermal-synthesized carbon quantum dots, to enhance the process-related properties such as the photoluminescence quantum yield. Progressive adaptive model is further developed, aiming to involve ML at the beginning stage of new material synthesis. Optimization of the experimental outcome with minimized number of trials can be achieved with the effective feedback loops. This work serves as proof of concept revealing the feasibility and remarkable capability of ML to facilitate the synthesis of inorganic materials, and opens up a new window for accelerating material development.
Autonomous experimentation enabled by artificial intelligence (AI) offers a new paradigm for accelerating scientific discovery. Non-equilibrium materials synthesis is emblematic of complex, resource-intensive experimentation whose acceleration would be a watershed for materials discovery and development. The mapping of non-equilibrium synthesis phase diagrams has recently been accelerated via high throughput experimentation but still limits materials research because the parameter space is too vast to be exhaustively explored. We demonstrate accelerated synthesis and exploration of metastable materials through hierarchical autonomous experimentation governed by the Scientific Autonomous Reasoning Agent (SARA). SARA integrates robotic materials synthesis and characterization along with a hierarchy of AI methods that efficiently reveal the structure of processing phase diagrams. SARA designs lateral gradient laser spike annealing (lg-LSA) experiments for parallel materials synthesis and employs optical spectroscopy to rapidly identify phase transitions. Efficient exploration of the multi-dimensional parameter space is achieved with nested active learning (AL) cycles built upon advanced machine learning models that incorporate the underlying physics of the experiments as well as end-to-end uncertainty quantification. With this, and the coordination of AL at multiple scales, SARA embodies AI harnessing of complex scientific tasks. We demonstrate its performance by autonomously mapping synthesis phase boundaries for the Bi$_2$O$_3$ system, leading to orders-of-magnitude acceleration in establishment of a synthesis phase diagram that includes conditions for kinetically stabilizing $delta$-Bi$_2$O$_3$ at room temperature, a critical development for electrochemical technologies such as solid oxide fuel cells.
Understanding how the arrangement of atoms and their interactions determine material behavior has been the dominant paradigm in materials science. A complementary approach is studying the organizational structure of networks of materials, defined on the basis of interactions between materials themselves. In this work, we present the phase diagram of all known inorganic materials, an extremely-dense complex network of nearly $2.1 times 10^4$ stable inorganic materials (nodes) connected with $41 times 10^6$ tie-lines (edges) defining their two-phase equilibria, as computed via high-throughput density functional theory. We show that the degree distribution of this network follows a lognormal form, with each material connected to on average 18% of the other materials in the network via tie-lines. Analyzing the structure and topology of this network has potential to uncover new materials knowledge inaccessible from the traditional bottom-up (atoms to materials) approaches. As an example, we derive a data-driven metric for the reactivity of a material as characterized by its connectedness in the network, and quantitatively identify the noblest materials in nature.
Spiking neural networks (SNNs) are promising in a bio-plausible coding for spatio-temporal information and event-driven signal processing, which is very suited for energy-efficient implementation in neuromorphic hardware. However, the unique working mode of SNNs makes them more difficult to train than traditional networks. Currently, there are two main routes to explore the training of deep SNNs with high performance. The first is to convert a pre-trained ANN model to its SNN version, which usually requires a long coding window for convergence and cannot exploit the spatio-temporal features during training for solving temporal tasks. The other is to directly train SNNs in the spatio-temporal domain. But due to the binary spike activity of the firing function and the problem of gradient vanishing or explosion, current methods are restricted to shallow architectures and thereby difficult in harnessing large-scale datasets (e.g. ImageNet). To this end, we propose a threshold-dependent batch normalization (tdBN) method based on the emerging spatio-temporal backpropagation, termed STBP-tdBN, enabling direct training of a very deep SNN and the efficient implementation of its inference on neuromorphic hardware. With the proposed method and elaborated shortcut connection, we significantly extend directly-trained SNNs from a shallow structure ( < 10 layer) to a very deep structure (50 layers). Furthermore, we theoretically analyze the effectiveness of our method based on Block Dynamical Isometry theory. Finally, we report superior accuracy results including 93.15 % on CIFAR-10, 67.8 % on DVS-CIFAR10, and 67.05% on ImageNet with very few timesteps. To our best knowledge, its the first time to explore the directly-trained deep SNNs with high performance on ImageNet.
The combination of high throughput computation and machine learning has led to a new paradigm in materials design by allowing for the direct screening of vast portions of structural, chemical, and property space. The use of these powerful techniques leads to the generation of enormous amounts of data, which in turn calls for new techniques to efficiently explore and visualize the materials space to help identify underlying patterns. In this work, we develop a unified framework to hierarchically visualize the compositional and structural similarities between materials in an arbitrary material space with representations learned from different layers of graph convolutional neural networks. We demonstrate the potential for such a visualization approach by showing that patterns emerge automatically that reflect similarities at different scales in three representative classes of materials: perovskites, elemental boron, and general inorganic crystals, covering material spaces of different compositions, structures, and both. For perovskites, elemental similarities are learned that reflects multiple aspects of atom properties. For elemental boron, structural motifs emerge automatically showing characteristic boron local environments. For inorganic crystals, the similarity and stability of local coordination environments are shown combining different center and neighbor atoms. The method could help transition to a data-centered exploration of materials space in automated materials design.
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