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Meeting 2016 TMS Annual Meeting & Exhibition
Symposium Computational Materials Discovery and Optimization: From 2D to Bulk Materials
Presentation Title Machine Learning in Chemical Space
Author(s) Anatole von Lilienfeld
On-Site Speaker (Planned) Anatole von Lilienfeld
Abstract Scope Many of the most relevant chemical properties of matter depend explicitly on atomistic details, rendering a first principles approach mandatory. Alas, even when using high-performance computers, brute force high-throughput screening of compounds with electronic structure theory is beyond any capacity for all but the simplest systems and properties due to the combinatorial nature of chemical space, i.e. all the compositional, constitutional, and conformational isomers. Consequently, efficient exploration algorithms should exploit all implicit redundancies present in high-throughput approaches. In this talk, I will describe recently developed statistical approaches for interpolating (Kriging) quantum mechanical observables in composition space. Examples will be presented for predicting properties of out-of-sample molecules or solids with high accuracy and small computational cost.
Proceedings Inclusion? Planned: A print-only volume

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Differential-Exponential Hardening Model for Crystal Plasticity Modeling of Single Crystals
A Fast Algorithm for the Discovery of Optimal Nickel-based Superalloys
A General-Purpose Toolkit for Predicting the Properties of Materials using Machine Learning
A Machine Learning Approach to Bulk Property Prediction for the Laser Assisted Cold Spray Process
Applying Graph Kernels to the Transgranular Network for Microstructure Data Mining
Atomistic Modeling of Structure-Property Relationships in Grain Boundaries
Combined DFT, MD and Hybrid MD/FEM Simulations to Investigate Realistic Mechanical Deformations during Nanoindentation
Computational Discovery of New 2D and 3D Topological Materials
Computational Discovery of Novel Magnetic 2D Materials
Computational Discovery of Novel Single-Layer Group-IV Oxides with an Evolutionary Algorithm
Computational Exploration of Rare-earth Zirconate Pyrochlores for Thermal Barrier Coatings: Accurate Prediction of Thermal Conductivities and Thermal Expansion Coefficients from First-principles Calculations
Developing Physically-based Three Dimensional Microstructures: Bridging Phase Field and Crystal Plasticity Models
Effect of Charge on Point Defect Size Misfits from Ab Initio: Aliovalently Doped SrTiO3
Electronic Structures of Ferromagnetic Fe1-xTMxPt Alloys (TM = Mn, Fe, Co, Ni, Cu)
Exploring the Structure-composition Design Space in Multi-component Alloy Systems Using Nature Inspired Optimization Algorithms
Fatigue Crack Growth Modeling and Microstructural Mechanisms in Engine Materials under Hot Compressive Dwell Conditions
First Principles Investigation On TiAl3 Alloys Substitutively Doped With Si
H-1: A Theoretical Study on the Origin of Mg-based LPSO Structures
H-2: First Principle Study of Nonlinear Elastic Mechanical Responses of Two-dimensional Stanene
High-Throughput Screening of Substrates for Synthesis and Functionalization of Two-Dimensional Materials
Hydrogen-induced Core Structures Change of Screw and Edge Dislocations in Tungsten
Lithiation Kinetics of Crystalline Silicon Nanowires Regulated by Native Oxide Layer: A Molecular Dynamics Simulation Using ReaxFF.
Machine Learning in Chemical Space
Microstructural Evolution of High Temperature Ni-Cr ODS Alloy: Genetic Algorithm Approach
Modeling the Hydroforming of a Large Grain Niobium Tube
Monte Carlo Simulation of Two-phase Film Growth on a Patterned Substrate
Multi Scale Modeling of Deformation Behavior in Near Beta Ti-5553 Alloy
Prediction of Entropy Stabilized Incommensurate Phases in the System MoS_2-MoTe_2
Proving the Exact Ground State of a Generalized Ising Model by Convex Optimization and MAX-SAT
ReaxFF Force Field Development and Simulations of Two Classes of 2-Dimensional Structures: MoS2 and MXenes
Stability of Combined Depositions of Graphene and Gallium Nitride on Silicon Carbide: Interfacial Energies and Phonons
Three-Dimensional Simulation of Intercalation-Induced Stress in LiCoO2 Cathode Reconstructed by Focused Ion Beam Tomography
Turbostratically Disordered Compounds as a Template for Computational Materials Discovery

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