1,757 research outputs found
Hierarchical Visualization of Materials Space with Graph Convolutional Neural Networks
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.Comment: 22 + 7 pages, 6 + 5 figure
An evolutionary variational autoencoder for perovskite discovery
Machine learning (ML) techniques emerged as viable means for novel materials discovery and target property determination. At the vanguard of discoverable energy materials are perovskite crystalline materials, which are known for their robust design space and multifunctionality. Previous efforts for simulating the discovery of novel perovskites via ML have often been limited to straightforward tabular-dataset models and compositional phase-field representations. Therefore, the present study makes a contribution in expanding ML capability by demonstrating the efficacy of a new deep evolutionary learning framework for discovering stable and functional inorganic materials that adopts the complex A2BB′X6 and AA′BB′X6 double perovskite stoichiometries. The model design is called the Evolutionary Variational Autoencoder for Perovskite Discovery (EVAPD), which is comprised of a semi-supervised variational autoencoder (SS-VAE), an evolutionary-based genetic algorithm, and a one-to-one similarity analytical model. The genetic algorithm performs adaptive metaheuristic search operations for finding the most theoretically stable candidates emerging from a target-learnable latent space of the generative SS-VAE model. The integrated similarity analytical model assesses the deviation in three-dimensional atomic coordination between newly generated perovskites and proven standards, and as such, recommends the most promising and experimentally feasible candidates. Using Density Functional Theory (DFT), the novel perovskites are subjected to thorough variable-cell optimization and property determination. The current study presents 137 new perovskite materials generated by the proposed EVAPD model and identifies potential candidates for photovoltaic and optoelectronic applications. The new materials data are archived at NOMAD repository (doi.org/10.17172/NOMAD/2023.05.31-1) and are made openly available to interested users
Leveraging Language Representation for Material Recommendation, Ranking, and Exploration
Data-driven approaches for material discovery and design have been
accelerated by emerging efforts in machine learning. While there is enormous
progress towards learning the structure to property relationship of materials,
methods that allow for general representations of crystals to effectively
explore the vast material search space and identify high-performance candidates
remain limited. In this work, we introduce a material discovery framework that
uses natural language embeddings derived from material science-specific
language models as representations of compositional and structural features.
The discovery framework consists of a joint scheme that, given a query
material, first recalls candidates based on representational similarity, and
ranks the candidates based on target properties through multi-task learning.
The contextual knowledge encoded in language representations is found to convey
information about material properties and structures, enabling both similarity
analysis for recall, and multi-task learning to share information for related
properties. By applying the discovery framework to thermoelectric materials, we
demonstrate diversified recommendations of prototype structures and identify
under-studied high-performance material spaces, including halide perovskite,
delafossite-like, and spinel-like structures. By leveraging material language
representations, our framework provides a generalized means for effective
material recommendation, which is task-agnostic and can be applied to various
material systems
Inorganic Materials Synthesis Planning with Literature-Trained Neural Networks
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 model's behavior complements existing thermodynamic knowledge.
Finally, we apply the model to perform synthesizability screening for proposed
novel perovskite compounds.Comment: Added new funding support to the acknowledgments section in this
versio
High throughput thermal conductivity of high temperature solid phases: The case of oxide and fluoride perovskites
Using finite-temperature phonon calculations and machine-learning methods, we
calculate the mechanical stability of about 400 semiconducting oxides and
fluorides with cubic perovskite structures at 0 K, 300 K and 1000 K. We find 92
mechanically stable compounds at high temperatures -- including 36 not
mentioned in the literature so far -- for which we calculate the thermal
conductivity. We demonstrate that the thermal conductivity is generally smaller
in fluorides than in oxides, largely due to a lower ionic charge, and describe
simple structural descriptors that are correlated with its magnitude.
Furthermore, we show that the thermal conductivities of most cubic perovskites
decrease more slowly than the usual behavior. Within this set, we also
screen for materials exhibiting negative thermal expansion. Finally, we
describe a strategy to accelerate the discovery of mechanically stable
compounds at high temperatures.Comment: 9 pages, 6 figure
- …