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Meeting 6th World Congress on Integrated Computational Materials Engineering (ICME 2022)
Symposium 6th World Congress on Integrated Computational Materials Engineering (ICME 2022)
Presentation Title Materials Discovery via Machine Learning: Modeling Across Properties and Uncertainty Predictions
Author(s) Francesca Tavazza
On-Site Speaker (Planned) Francesca Tavazza
Abstract Scope Next generation materials discovery is heavily dependent on the use of Machine Learning (ML). Key ingredients in ML models are well curated data, descriptors and appropriate algorithms. In this talk, we discuss the use of ML modeling in materials discovery for crystalline materials. Using density functional theory-generated crystalline materials data as training, we will compare descriptors and ML algorithms effectiveness across physical properties. In addition to predicting property, it is essential to assess the reliability of the ML model through uncertainty evaluation. While uncertainty on an estimated population variable are commonly reported for ML models, through quantities like mean absolute error or root mean square error, the uncertainty of each prediction is rarely evaluated. In this talk we address this issue by comparing different ways of determining the error on single predictions for a variety of material properties.
Proceedings Inclusion? Definite: Other (describe below)

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Computational Tool for Designing Protective Oxide Scale Formation
A Digital Engineering Framework to Enable the Incorporation of Material Pedigree and Dtate Information into the Product Design Cycle
A Multiscale Approach on Strategy to Mitigate Deformation Twinning in Magnesium Alloys
A Static and Dynamic Recrystallization Internal State Variable Constitutive Model Based on Microstructures and Its History Effect
A Thermo-Mechanical Model for Prediction of Residual State during Wire Arc Additive Manufacturing (WAAM)
Accelerated HEA Development and Evaluation via Combined Approach of Additive Manufacturing, Machine Learning, and Thermodynamic Modeling
Accelerated ICME Design and Development of a New Single Crystal Ni Alloy with High Performance and Processibility
Accelerating the Broad Implementation of Verification and Validation in Computational Models of the Mechanics of Materials and Structures: A Science and Technology Accelerator Study
Advancements in EBSD Using Machine Learning
AI-based High-Throughput Screening Framework for Battery Materials Design
Alloy Design Using Integrated High-Throughput Additive Manufacturing, Characterization, and Computation
An ICME Approach to Development of a Low-Cost Magnesium Sheet Component for Automotive Applications
An ICME Framework for Heat Treating Additively Manufactured Nitrogen Atomized 17-4PH Stainless Steel
An Integrated Recursive Framework for Arbitrarily Multiscale and Multi-fidelity Modeling
Analysis and Numerical Simulation of Microstructural Anisotropy Behavior of DIN 1623 St14 Steel Before and After Recrystallisation
Analysis and Numerical Simulation of Plastic Anisotropy Behavior of DIN 1623 St14 Steel Sheet Under Associated Flow Rule Approach
Atomistic Simulation and Calculation of Interfacial Properties of Fe, Fe3Al8, and FeZn13 in Galvanized Steels
Bridging High-Fidelity and Macroscopic Simulations of the Laser Powder Bed Fusion Processes
Calculation of Initial Stage of Solidified Shell Deformation During γ to δ Transformation in Continuous Casting Mold of Steel
CALPHAD-Guided Alloy Design and Processing Approach for Strong and Tough Titanium Boride Based Ceramics & Composites
Computational Design of Lithium-ion Batteries Using Multi-Scale Models and Machine Learning
Computational Fluid Dynamic Analysis to Evaluate Coating Film Thickness During Dip Coating Process
Computational Study of Li-Ion Conduction Mechanisms in Solid Electrolytes
Core Structure, Energy, and Mobility of Pyramidal Dislocations in Magnesium
DAMASK - Experiences from 10 Years ICME Software Development for Physics-based ICME
Data-driven Design, Discovery, and Development (D5)TM of Novel Corrosion-Resistant Coating Alloys for Galvanizing of New Advanced High Strength Steels (AHSS)
Deformation Mechanisms of Additively Manufactured FeMnCoCrAl High Entropy Alloy with Interstitial Carbon - ICME Approach
Design by Fluid Flow Science for Multi-Metals Additive Manufacturing
Design of an Austenitic Steel Weldment System Using ICME
Design of Stable Nanocrystalline Aluminum by Evolutionary Computation
Discovery of Novel High-Entropy Ceramics via Machine Learning
Effect of Grain Boundary Migration on Radiation Induced Segregation in Polycrystalline Metal
Effects of Boundary Conditions on Microstructure-Sensitive Fatigue Crystal Plasticity Analysis
Exascale Cellular Automata for Simulating Grain Structures in Additive Manufacturing
Experimentalists in Quarantine: Building ICME Infrastructure and Talent Pipelines
Exploration of Microstructural Evolution for Aluminum Alloy Powders through In-Situ TEM and DICTRA Simulations
Exploring the Vast Refractory-HEAs Composition Space: CALPHAD Database Development and Alloy Optimization
ExtremeMAT (XMAT) — Recent Progress and Lessons Learned
ExtremeMat: Towards Microstructure and Composition Sensitive Models for the Creep Deformation of Engineering Steels
Fabrication of Precise Functionally Graded Materials (FGMs) via Directed Energy Deposition (DED)
FAIR Digital Object Framework and Materials Science and Engineering
Fatigue Strength Prediction and High-Throughput Design by Mechanics Theory Guided Transfer Learning for Extremely Small Sample Database of Steels
Fenics-Forming: Phase-Field Modeling of Ductile Fracture with FEniCS
First-Principles Statistical Mechanics to Connect Electronic Structure to Materials Properties at Meso and Macroscopic Scales
First Principles Prediction of Al-Cu, Al-Li and Al-Cu-Li Phase Diagrams
Formation of Crystalline Defects in Rapid Solidification
Full-Field Homogenization Including Non-Local Regularization of Ductile Fracture in Heterogeneous Materials by Means of FFT
Full Field Modeling of Austenitic Stainless Steel Solidification Features in Laser Powder Bed Fusion Melt Pools
Generation of Large-Scale Three-Dimensional Microstructures from Surface Images: Application to Additive Manufacturing
Heat Source Sizing for FEA of NAB Using Wire-Fed AM
Holistic Approaches to Establish Diffusion Mobility Databases for ICME Kinetics Simulations
Holistic Integration of Experimental and Computational Approaches and Data for Rapid Establishment of Diffusion Databases for ICME
Hybrid Quantum–Classical Simulations of Metal Corrosion in Aqueous Environments
Hybrid Twin – Combining Physics- and Data-Based Models in a Consistent Digital Thread Spanning the AM Process Chain
ICME Framework to Predict the Precipitation Kinetics and Microstructural Evolution of Hot-Rolled TRIP Steel
ICME Modeling of Fabrication of U-10%wt Mo Alloys
ICME of Additively Manufactured Metals: New Computational Tools and the Central Role of Materials Data
Image Processing Based Failure Site Prediction of PC Wires During Wiredrawing Using Supervised Machine Learning Approach
Implementing Reactive Molecular Dynamics Simulations to Predict Residual Stresses in Polymers Using ICME
Importance of Silica Hydroxylation in Ampyra Adsorption: DFT Study
In-situ Testing to Acquire HR EBSD and DIC Strain Data within a Coincident Domain
Integrated Simulation of the Heat Treatment and Calculation of the Load Bearing Capacity of Sintered Gears
Investigation of Liquid-Assisted Void Healing in Solders
Investigation of Time and Temperature Dependency of Cavitation Resistance of Al and Mg with Nonequilibrium Vacancy Concentrations
Large Volume Grain Statistics with Laboratory Diffraction Contrast Tomography
Machine Learning Assisted Yield Strength and Hardness Prediction of Multi-Principal Element Alloys
Machine Learning Based Hierarchical Multiscale Modeling of Mechanical Deformation for Metal-Matrix-Nanocomposites
Machine Learning Feature Selection for Predicting Corrosion Rates In High-Entropy Alloys
Machine Learning with Real-World Micrographs: A Study of Data Quality and Model Robustness
Materials Data Management to Meet Additive Manufacturing Requirements
Materials Discovery via Machine Learning: Modeling Across Properties and Uncertainty Predictions
Measurement of Flow Stresses at High Strain Rates and Temperatures for Improved Simulation of Friction Stir Welding
Microstructure-Sensitive Thermomechanical Forming Simulation Capability
Microstructure Classification and Quantification Method for Regular SEM Images of Complex Steel Microstructures Combining EBSD Labeling and Deep Learning
Microstructure Evolution During Multi-Stand Hot Rolling
Modeling Magnetic Field Influence on Iron Alloy Phase Transformations
Modeling Microstructural Evolution in Laser Powder Bed Fusion with Kinetic Monte Carlo and Lattice-Boltzmann Cellular Automata Methods
Modeling of Coupled Diffusion Transport in Cylindrical Transformations
Modeling of Grain Structure Development as a Function of Melt Pool Shape and Grid Resolution During Alloy AM
Molecular Dynamics Simulation-Based Polymer Matrix Composite Model
Molecular Dynamics Simulation of Adhesive Response to Aging for Epoxy Polymer
MPMD ICME Industry Implementation Award Recipient - ICME for High Strength Metal Alloys: Current Status and Future Challenges
Multi-Objective Optimization of CALPHAD and Empirical Models to Discover New High-Temperature metallic Glasses
Multi-Scale Simulations of Crystallographic Facet-Orientation Dependent Corrosion Behavior in Metallic Alloys
Multiscale Model for Colony Breakdown Prediction in Two-Phase Titanium Alloys
Multiscale Modeling of Microstructure Formation in Directed Energy Deposition for Nickel-Based Superalloys
Multiscale Thermal Conductivity Modeling of 3D Woven Composite Thermal Protection System Materials
New Open-Source Tools to Support a Robust ICME Infrastructure for Engineering the Mesoscale
Now On-Demand Only- Exploring the Role of Uncertainty Quantification in Thermodynamic Data and Models
Numerical Simulation and Analysis of Solid Phase Processing: A Validated Friction Extrusion Smoothed Particle Hydrodynamics Model
Numerical Study on a Heat Transfer Model in the Solid-Carbon/Liquid-Copper-Silicon System
Object-Oriented Finite-Elements for Materials Science
Organizational Implementation of ICME in the Laboratory
Phase Field Modelling of Microstructural Evolution in Double-Soaked Medium-Manganese Steels
Phonon Based Universal Sampling Method for Machine Learning Interatomic Potentials
Predicting As-Built Additively Manufactured Microstructures and Residual Stress Using the CAFE Model
Prediction of Corrosion Behaviour of Additively Manufactured Nickel Based Super Alloy Using Machine Learning
Prediction of Rubber Failures Properties: Effects of Aging
Prediction of the Columnar-to-Equiaxed Transition During Additive Manufacturing of Concentrated Multicomponent Alloys
Prisms-Plasticity: An Open-Source Crystal Plasticity Finite Element Software
Process Modeling of Cure in Epoxy Based Polymer Matrix Composites Using ICME
Process Modeling of Virtually Reconstructed Composites with ICME
Residual Heat Effect on the Melt Pool Geometry During the Laser Powder Bed Fusion Process
Sharp Phase-Field Modeling of γ" Microstructure Evolution in Ni-base Superalloys
Size Effects in Nano-Reinforced Polymers; from Interfacial Interactions to Bulk Properties
Structure-Property (Small Punch Creep Rupture) Relationships in Low Carbon Steels
Study of Dendrite Growth in Nickel-Based Superalloy Directional Solidification via a GPU-Accelerated Multiphase-Field-Lattice Boltzmann Method
Templated Product-Phase Microstructure via Directed Solid-State Synthesis: A Combined Mesoscale Modeling and Machine-Learning Approach
The ExaAM AM Process-Aware Material Model
The Influence of Pore Defects on the Mechanical Behavior of Product Parts Using Micromechanics
The Materials Commons 2.0: Findable, Accessible, Understandable Materials Data
The PRISMS-PF Phase-Field Modeling Framework: Applications and Integration with Other PRISMS Computational Frameworks
Theoretical Model of the Flow Properties of Post Processed Direct Metal Laser Sintering Ti6Al4V
Towards to an ICME Approach for the Discovery of Lightweight High Entropy Alloys
Understanding the Interplay between Orientation, Temperature and Lamellar Thickness of Fully Lamellar Titanium Aluminides: A Crystal Plasticity Finite Element Study
Understanding the Keyhole Dynamics in Laser Welding with Computer Vision and Data Analytics Applied to Time-Resolved X-Ray Imaging
Using CASM for Development of Computational Software Tools
Virtual Testing of Structural Composites: A Multiscale Perspective
ZEISS ZEN Intellesis - a Powerful and Open Machine Learning Ecosystem for Materials Microscopy

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