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Inorganic materials

Predicting the outcomes of material syntheses with deep learning

A key bottleneck for material discovery is synthesis. While significant advances have been made in computational material design, synthesis pathways are still often determined through trial and error. We develop a method that predicts the major product of solid-state reactions.  Our approach also establishes a quantitative metric for inorganic reaction similarity, allowing the user to explain model predictions and retrieve relevant literature sources.

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Predicting materials properties without crystal structure: Deep representation learning from stoichiometry

Machine learning can accelerate materials discovery by accurately predicting materials properties with low computational cost. However, the model inputs remain a key stumbling block: current methods typically use hand-engineered descriptors or use the full crystal structure. We develop a machine learning approach that takes only the stoichiometry as input and automatically learns appropriate and systematically improvable descriptors from data. We show that our method can predict properties such as the critical temperature of superconductors.

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Identifying degradation patterns of Li-ion batteries from impedance spectroscopy using machine learning

Forecasting the state of health and remaining useful life of Li-ion batteries is an unsolved challenge that limits technologies such as consumer electronics and electric vehicles. We build an accurate battery forecasting system by combining electrochemical impedance spectroscopy (EIS) - a real-time, non-invasive and information-rich measurement that is hitherto underused in battery diagnosis - with Gaussian process machine learning. 

Structure and dynamics of ionic liquids

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Bayesian unsupervised learning reveals hidden structure in concentrated electrolytes

Electrolytes play an important role in a plethora of applications ranging from energy storage to biomaterials. Notwithstanding this, the structure of concentrated electrolytes remains enigmatic. We reframe the problem into the language of computational statistics, and test the null hypothesis that all ions share the same local environment. Our statistical technique reveal distinct local ionic environments; surprisingly, these differences arise in like charge correlations rather than unlike charge attraction. The resulting fraction of particles in non-aggregated environments shows a universal scaling behaviour. 

Screening lengths in ionic fluids

The decay of correlations in ionic fluids is a classical problem in soft matter physics that underpins applications ranging from controlling colloidal self-assembly to batteries and supercapacitors. We develop a model that explains the recently observed discontinuous change in the structural force across a thin film of ionic liquid-solvent mixtures as the composition is varied, as well as reframes recent debates in the literature about the screening length in concentrated electrolytes.

Scaling analysis of the screening length in concentrated electrolytes

We developed a scaling theory which shows why the electrostatic correlation length in concentrated electrolytes could be an order of magnitude larger than the ion diameter. We also showed that the electrostatic correlation length is directly related to bulk thermodynamic properties such as the activity coefficient. 

Capacitance-Power-Hysteresis trilemma in nanoporous supercapacitors

Using a simple mean-field model, supported by Monte Carlo simulations, we unraveled a parameter regime where the capacitance of nanoporous supercapacitors can be optimised without sacrificing the kinetics of charging and without hysteretic energy loss due to irreversible phase transitions. 

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