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).

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

Arthur Mar, Alex Gzyl

Conference/Workshop

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

Arthur Mar, Lawrence Adutwum

Conference/Workshop

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

Arthur Mar

Conference/Workshop

Accelerating the Discovery of Materials: Machine-Learning Approach

Arthur Mar

Event

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

Arthur Mar

Conference/Workshop

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

Arthur Mar

Event

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

Arthur Mar

Event

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

Arthur Mar

Event

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

Arthur Mar

Event

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

Arthur Mar

Event

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

Arthur Mar

Event

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

Arthur Mar

Event

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

Arthur Mar

Event

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

Arthur Mar

Event

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

Arthur Mar

Event

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

Arthur Mar

Conference/Workshop

Classification of Half-Heusler Compounds through Machine Learning Approaches

Arthur Mar, Alex Gzyl, Lawrence Adutwum

Conference/Workshop

Classification of Half-Heusler Compounds through Machine-Learning Approaches

Arthur Mar, Alex Gzyl, Lawrence Adutwum

Conference/Workshop

Computational workshop

Arthur Mar, Vidyanshu Mishra, Alex Gzyl

Conference/Workshop

Crystallography in Chemistry and Materials Science

Arthur Mar

Conference/Workshop

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

Arthur Mar, Lawrence Adutwum

Conference/Workshop

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

Arthur Mar, Vidyanshu Mishra, Lawrence Adutwum

Conference/Workshop

Effectively Exploring Parameter Space: Design of Experiments and Machine Learning-assisted Organic Solar Cell Efficiency Optimization

Arthur Mar, Jillian Buriak, Erik Luber, Brian Olsen, Lawrence Adutwum

Conference/Workshop

Exploring the colours of gold alloys with machine learning

Arthur Mar, Vidyanshu Mishra, Dundappa Mumbaraddi

Conference/Workshop

High-Throughput Approaches for Discovering Thermoelectric Materials

Arthur Mar

Event

How large is an atom?

Arthur Mar, Lawrence Adutwum

Conference/Workshop

How to look for compounds

Arthur Mar

Event

How to look for compounds

Arthur Mar

Event

How to look for compounds

Arthur Mar

Event

In Search of Coloured Intermetallics

Arthur Mar, Vidyanshu Mishra, Vladimir Michaelis, Guy Bernard

Conference/Workshop

Introduction to Machine Learning: A Practical Workshop

Arthur Mar, Vinay Prasad, Lawrence Adutwum

Conference/Workshop

Invited talk: ACS national meeting, Boston

Arthur Mar, Jillian Buriak, Erik Luber, Brian Olsen, Lawrence Adutwum

Conference/Workshop

Invited talk: CSC meeting

Jillian Buriak

Conference/Workshop

Keynote talk: KAIST/Korea

Jillian Buriak

Conference/Workshop

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

Arthur Mar, Arvind Rajendran, Vinay Prasad, Alex Gzyl, Kasturi Nagesh Pai, Gokul Subraveti

Conference/Workshop

Machine-learning predictions of half-Heusler structures

Arthur Mar

Conference/Workshop

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

Arthur Mar

Event

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

Arthur Mar, Dong Zhang

Conference/Workshop

Rare-earth transition-metal oxyselenides

Arthur Mar, Vidyanshu Mishra, Dundappa Mumbaraddi

Conference/Workshop

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

Arthur Mar, Dundappa Mumbaraddi

Conference/Workshop

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

Arthur Mar

Conference/Workshop

USchool: Materials and Informatics

Arthur Mar, Dundappa Mumbaraddi, Alex Gzyl

Conference/Workshop

AITF Graduate Scholarship

Aaron Kirkey

Award

Excellence in Undergraduate Teaching 2017

Arthur Mar

Award

Excellence in Undergraduate Teaching 2018

Arthur Mar

Award

Faculty of Science Students' Choice Honour Roll

Arthur Mar

Award

MITACS Global Link Award

Aaron Kirkey

Award

Discovery of Intermetallic Compounds from Traditional to Machine-Learning Approaches

Arthur Mar

Scholarly Refereed Journal

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

Arthur Mar, Lawrence Adutwum

Scholarly Refereed Journal

Hexagonal Double Perovskite Cs2AgCrCl6

Arthur Mar, Karthik Shankar

Scholarly Refereed Journal

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

Arthur Mar, Bing Cao

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, Dong Zhang

Scholarly Refereed Journal

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

Arthur Mar

Scholarly Refereed Journal

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

Arthur Mar

Scholarly Refereed Journal

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

Arthur Mar, Alex Gzyl, Lawrence Adutwum

Scholarly Refereed Journal

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

Arthur Mar, Vidyanshu Mishra, Dundappa Mumbaraddi

Scholarly Refereed Journal

Ternary and Quaternary Rare-Earth Transition-Metal Germanides

Arthur Mar, Dong Zhang

Masters Thesis

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

Arthur Mar

Scholarly Refereed Journal