High-­throughput Materials Discovery through Materials Genomics

Discovering better materials is essential for tackling the enormous challenges in developing new renewable energy sources.  The experimental variables that must be considered to optimize a given property are too many and their relationships are too complex to allow anything but incremental improvements to be made.  So how do we think "outside the box" to find entirely new materials?  As part of the larger effort known as the "Materials Genome Initiative," approaches based on data-mining and materials informatics techniques can help screen new compounds with desired properties and features, at greatly accelerated rates, and provide insights into the design principles required to engineer improved materials.  These tools will be used, in particular, to find better photovoltaics (in collaboration with Buriak and Shankar groups) and catalysts for solar fuels (in collaboration with Bergens group).

Excellence in Undergraduate Teaching

Arthur Mar

Award

Excellence in Undergraduate Teaching

Arthur Mar

Award

Students' Choice Honour Roll

Arthur Mar

Award

Accelerated discovery of perovskites and prediction of band gaps using machine-learning methods

Arthur Mar, Alex Gzyl, Anton Oliynyk

Conference/Symposium/Workshop Contribution

Accelerating the Discovery of Materials with Machine Learning: Potential Roadblocks and How to Overcome Them

Arthur Mar, Lawrence Adutwum, Anton Oliynyk

Conference/Symposium/Workshop Contribution

Accelerating the Discovery of Materials with Machine Learning: Potential Roadblocks and How to Overcome Them

Arthur Mar, Anton Oliynyk

Conference/Symposium/Workshop Contribution

Accelerating the Discovery of Materials: Machine-Learning Approach

Arthur Mar, Anton Oliynyk

Other Event

Accelerating the Discovery of Solid State Materials

Arthur Mar

Conference/Symposium/Workshop Contribution

Accelerating the Discovery of Solid State Materials

Arthur Mar

Conference/Symposium/Workshop Contribution

Accelerating the Discovery of Solid State Materials with Machine-Learning Approaches

Arthur Mar, Anton Oliynyk

Conference/Symposium/Workshop Contribution

Accelerating the Discovery of Solid State Materials: From Traditional to Machine-Learning Approaches

Arthur Mar, Anton Oliynyk

Other Event

Accelerating the Discovery of Solid State Materials: From Traditional to Machine-Learning Approaches

Arthur Mar, Anton Oliynyk

Other Event

Accelerating the Discovery of Solid State Materials: From Traditional to Machine-Learning Approaches

Arthur Mar

Other Event

Accelerating the Discovery of Solid State Materials: From Traditional to Machine-Learning Approaches

Arthur Mar

Other Event

Accelerating the Discovery of Solid State Materials: From Traditional to Machine-Learning Approaches

Arthur Mar

Other Event

Accelerating the Discovery of Solid State Materials: From Traditional to Machine-Learning Approaches

Arthur Mar

Other Event

Accelerating the Discovery of Solid State Materials: From Traditional to Machine-Learning Approaches

Arthur Mar

Other Event

Accelerating the Discovery of Solid State Materials: From Traditional to Machine-Learning Approaches

Arthur Mar

Other Event

Accelerating the Discovery of Solid State Materials: From Traditional to Machine-Learning Approaches

Arthur Mar, Anton Oliynyk

Other Event

Accelerating the Discovery of Solid State Materials: From Traditional to Machine-Learning Approaches

Arthur Mar

Other Event

Accelerating the discovery of solid state materials: From traditional to machine- learning approaches

Arthur Mar

Conference/Symposium/Workshop Contribution

Artificial Neural Network-Based Prediction of the Optical Properties of Spherical Core\textendash Shell Plasmonic Metastructures

Karthik Shankar, Ehsan Vahidzadeh

Scholarly Refereed Journal

Classification of Half-Heusler Compounds through Machine Learning Approaches

Arthur Mar, Alex Gzyl, Lawrence Adutwum, Anton Oliynyk

Conference/Symposium/Workshop Contribution

Classification of Half-Heusler Compounds through Machine-Learning Approaches

Arthur Mar, Alex Gzyl, Lawrence Adutwum, Anton Oliynyk

Conference/Symposium/Workshop Contribution

Classification of crystal structures: Machine-learning predictions and experimental validation

Arthur Mar

Conference/Symposium/Workshop Contribution

Coloured intermetallic compounds Li2ZnGa and Li2ZnIn

Arthur Mar, Vidyanshu Mishra, Dundappa Mumbaraddi, Vladimir K Michaelis, Madhu Sudan Chaudhary

Scholarly Refereed Journal

Coloured intermetallic compounds LiCu2Al and LiCu2Ga

Arthur Mar, Vidyanshu Mishra, Dundappa Mumbaraddi, Anton Oliynyk, Vladimir K Michaelis, Guy Bernard

Scholarly Refereed Journal

Comparison of computational and experimental inorganic crystal structures

Arthur Mar, Jan Poehls, Manon Heyberger

Scholarly Refereed Journal

Comparison of computational and experimental inorganic crystal structures

Arthur Mar, Jan Poehls, Manon Heyberger

Conference/Symposium/Workshop Contribution

Computational workshop

Arthur Mar, Vidyanshu Mishra, Alex Gzyl, Anton Oliynyk

Conference/Symposium/Workshop Contribution

Crystallography in Chemistry and Materials Science

Arthur Mar

Conference/Symposium/Workshop Contribution

Discovery of Intermetallic Compounds from Traditional to Machine-Learning Approaches

Arthur Mar, Anton Oliynyk

Scholarly Refereed Journal

Discovery of Noncentrosymmetric Ternary Compounds from Elemental Composition: A Machine-Learning Approach

Arthur Mar, Lawrence Adutwum, Anton Oliynyk, Jan Poehls

Conference/Symposium/Workshop Contribution

Discovery of ternary noncentrosymmetric compounds: A machine-learning approach with experimental proof

Arthur Mar, Vidyanshu Mishra, Lawrence Adutwum, Anton Oliynyk

Conference/Symposium/Workshop Contribution

Disentangling Structural Confusion through Machine Learning: Structure Prediction and Polymorphism of Equiatomic Ternary Phases ABC

Arthur Mar, Harshil Pisavadia, Lawrence Adutwum, Anton Oliynyk

Scholarly Refereed Journal

Experimental Validation of High Thermoelectric Performance in RECuZnP2 Predicted by High-Throughput DFT Calculations

Arthur Mar, Jan Poehls, Amit Bhattacharya, Nick Friesen

Conference/Symposium/Workshop Contribution

Experimental validation of high thermoelectric performance in RECuZnP2 predicted by high-throughput DFT calculations

Arthur Mar, Jan Poehls, Amit Bhattacharya, Nick Friesen

Scholarly Refereed Journal

Exploring the colours of gold alloys with machine learning

Arthur Mar, Vidyanshu Mishra, Dundappa Mumbaraddi, Anton Oliynyk

Conference/Symposium/Workshop Contribution

Half-Heusler Structures with Full-Heusler Counterparts: Machine-Learning Predictions and Experimental Validation

Arthur Mar, Alex Gzyl, Anton Oliynyk

Scholarly Refereed Journal

Hexagonal Double Perovskite Cs2AgCrCl6

Arthur Mar, Karthik Shankar, Anton Oliynyk, Jan Poehls

Scholarly Refereed Journal

High-Throughput Approaches for Discovering Thermoelectric Materials

Arthur Mar

Other Event

Hot Carrier-Mediated Generation of Solar Fuels Using Plasmon-Semiconductor Nanoheterojunctions

Karthik Shankar

Conference/Symposium/Workshop Contribution

How To Optimize Materials and Devices via Design of Experiments and Machine Learning: Demonstration Using Organic Photovoltaics

Arthur Mar, Jillian Mary Buriak, Bing Cao

Scholarly Refereed Journal

How large is an atom?

Arthur Mar, Lawrence Adutwum, Anton Oliynyk

Conference/Symposium/Workshop Contribution

How to look for compounds

Arthur Mar, Anton Oliynyk

Other Event

How to look for compounds

Arthur Mar, Anton Oliynyk

Other Event

How to look for compounds

Arthur Mar, Anton Oliynyk

Other Event

In Search of Coloured Intermetallics

Arthur Mar, Vidyanshu Mishra, Anton Oliynyk, Jan Poehls, Vladimir K Michaelis, Guy Bernard

Conference/Symposium/Workshop Contribution

Instantaneous Property Prediction and Inverse Design of Plasmonic Nanostructures Using Machine Learning: Current Applications and Future Directions

Karthik Shankar, Dipesh Aggarwal, Xinkai Xu

Scholarly Refereed Journal

Introduction to Machine Learning: A Practical Workshop

Arthur Mar, Vinay Prasad, Lawrence Adutwum, Anton Oliynyk

Conference/Symposium/Workshop Contribution

Investigation of Li-Zn-X (X = Ga, In) coloured intermetallics

Arthur Mar, Vidyanshu Mishra, Dundappa Mumbaraddi, Vladimir K Michaelis, Madhu Sudan Chaudhary

Conference/Symposium/Workshop Contribution

Lost horses on the frontier: K2BiCl5 and K3Bi2Br9

Arthur Mar, Vidyanshu Mishra

Scholarly Refereed Journal

Machine Learning and Models: How we find optimal materials for Solar and CCS technologies

Arthur Mar, Arvind Rajendran, Vinay Prasad, Alex Gzyl, Anton Oliynyk, Jan Poehls, Kasturi Nagesh Pai, Gokul Sai Subraveti

Conference/Symposium/Workshop Contribution

Machine learning in solid-state chemistry: Heusler compounds

Arthur Mar, Alex Gzyl, Anton Oliynyk

Book Chapter

Machine-Learning Predictions and Experimental Validation of Full and Half-Heusler Structures

Arthur Mar

Conference/Symposium/Workshop Contribution

Machine-Learning Predictions and Experimental Validation of Full and Half-Heusler Structures

Arthur Mar

Other Event

Machine-Learning Predictions and Experimental Validation of Heusler Structures

Arthur Mar

Other Event

Machine-learning predictions and experimental validation of full- and half-Heusler structures

Arthur Mar

Conference/Symposium/Workshop Contribution

Machine-learning predictions of half-Heusler structures

Arthur Mar

Conference/Symposium/Workshop Contribution

Mere anarchy is loosed: Structural disorder in Cu2Zn1-xCdxSnS4

Arthur Mar, Vladimir K Michaelis, Amit Bhattacharya

Scholarly Refereed Journal

Minority report: Structure and bonding of YbNi3Ga9 and YbCu3Ga8 obtained in gallium flux

Arthur Mar, Vidyanshu Mishra, Dundappa Mumbaraddi

Scholarly Refereed Journal

Not Just Par for the Course: 73 Quaternary Germanides RE4M2XGe4 (RE = La–Nd, Sm, Gd–Tm, Lu; M = Mn–Ni; X = Ag, Cd) and the Search for Intermetallics with Low Thermal Conductivity

Arthur Mar, Anton Oliynyk, Dong Zhang

Scholarly Refereed Journal

Predicting noncentrosymmetric quaternary tellurides using machine learning

Arthur Mar, Lawrence Adutwum, Anton Oliynyk, Balaranjan Selvaratnam

Conference/Symposium/Workshop Contribution

Prediction of Novel Compounds and Rapid Property Screening through a Machine Learning Approach

Arthur Mar, Anton Oliynyk

Other Event

Quaternary Rare-Earth Transition-Metal Germanides RE4M2CdGe4 and RE4M2AgGe4 (RE = La–Sm, Gd–Tm, Lu; M = Mn–Ni)

Arthur Mar, Anton Oliynyk, Dong Zhang

Conference/Symposium/Workshop Contribution

Quaternary rare-earth sulfides RE3M0.5M'S7 (M = Zn, Cd; M' = Si, Ge)

Arthur Mar, Anton Oliynyk, Manon Heyberger

Scholarly Refereed Journal

Rare-earth indium selenides RE3InSe6 (RE = La-Nd, Sm, Gd, Tb): Structural evolution from tetrahedral to octahedral sites

Arthur Mar, Vidyanshu Mishra, Dundappa Mumbaraddi

Scholarly Refereed Journal

Rare-earth transition-metal oxychalcogenides

Arthur Mar, Vidyanshu Mishra, Dundappa Mumbaraddi

Conference/Symposium/Workshop Contribution

Rare-earth transition-metal oxyselenides

Arthur Mar, Vidyanshu Mishra, Dundappa Mumbaraddi, Anton Oliynyk

Conference/Symposium/Workshop Contribution

Searching for Missing Binary Equiatomic Phases: Complex Crystal Chemistry in the Hf–In System

Arthur Mar, Anton Oliynyk

Scholarly Refereed Journal

Semiconducting Sm3GaSe5O with trigonal bipyramidal GaSe5 units

Arthur Mar, Vidyanshu Mishra, Dundappa Mumbaraddi

Scholarly Refereed Journal

Solving the Colouring Problem in Half- Heusler Structures: Machine-Learning Predictions and Experimental Validation

Arthur Mar, Alex Gzyl, Lawrence Adutwum, Anton Oliynyk

Conference/Symposium/Workshop Contribution

Solving the Colouring Problem in Half-Heusler Structures: Machine-Learning Predictions and Experimental Validation

Arthur Mar, Alex Gzyl, Lawrence Adutwum, Anton Oliynyk

Scholarly Refereed Journal

Structure and Luminescence Properties of Rare-Earth Chalcohalides RE3Ge2Ch8X (Ch = S, Se; X = Cl, Br, I)

Arthur Mar, Dundappa Mumbaraddi

Conference/Symposium/Workshop Contribution

Symmetry in art and chemistry; machine learning

Arthur Mar

Other Event

Synthesis, structure, and properties of rare-earth germanium sulfide iodides RE3Ge2S8I (RE = La, Ce, Pr)

Arthur Mar, Vidyanshu Mishra, Dundappa Mumbaraddi, Anton Oliynyk

Scholarly Refereed Journal

Ternary and Quaternary Rare-Earth Transition-Metal Germanides

Arthur Mar, Dong Zhang

Master Thesis

Ternary and quaternary rare‐earth germanides: discovery of intermetallic compounds from traditional to machine‐learning approaches

Arthur Mar

Conference/Symposium/Workshop Contribution

Ternary phases in the Yb-Cu-Ga and Yb-Ni-Ga systems

Arthur Mar, Vidyanshu Mishra, Dundappa Mumbaraddi, Anton Oliynyk

Conference/Symposium/Workshop Contribution

Ternary rare-earth-metal nickel indides RE23Ni7In4 (RE = Gd, Tb, Dy) with Yb23Cu7Mg4-type structure

Arthur Mar, Anton Oliynyk

Scholarly Refereed Journal

Thermoelectric properties of inverse perovskites A3TtO (A = Mg, Ca; Tt = Si, Ge): Computational and experimental investigations

Arthur Mar, Jan Poehls

Scholarly Refereed Journal

Three Rh-rich ternary germanides in the Ce-Rh-Ge system

Arthur Mar, Anton Oliynyk, Dong Zhang

Scholarly Refereed Journal

USchool: Materials and Informatics

Arthur Mar, Dundappa Mumbaraddi, Alex Gzyl, Anton Oliynyk

Conference/Symposium/Workshop Contribution

USchool: Materials and Informatics

Arthur Mar, Dundappa Mumbaraddi, Hussien Osman

Conference/Symposium/Workshop Contribution