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Meeting 2023 TMS Annual Meeting & Exhibition
Symposium Hume-Rothery Symposium on First-Principles Materials Design
Presentation Title Double Descent, Linear Regression, and Fundamental Questions in Alloy Model Building
Author(s) Gus LW Hart
On-Site Speaker (Planned) Gus LW Hart
Abstract Scope Though many data science concepts are just glosses on ideas that predate the data science revolution by years or even decades, some suggest altogether new approaches or raise fundamental questions. The phenomenon of double descent behavior in neural networks defies intuition and may seem to violate the "no free lunch" theorem. Is double descent behavior peculiar to neural networks? Or is it more general? We illustrate double descent in a simple linear regression model and then revisit basic questions in alloy model building, using the cluster expansion and machine learned interatomic potentials as illustrations. How is convergence impacted by the range of interaction? Or the order of an n-body interaction? How completely must we span configuration space with our expansions? We address these questions from the perspective of both mathematics and physics and discuss the implications for practical alloy models.
Proceedings Inclusion? Planned:

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

Advances in Natural Language Processing for Building Datasets in Materials
Available Methods for Predicting Materials Synthesizability Using Computational and Machine Learning Approaches
Computational Design of Multicomponent Nanoparticle Morphologies
Computational Discovery of Materials with Fast Oxygen Kinetics
Computational Materials Design and Discovery for Next-generation Solid-state Batteries
Design of Novel Electrode and Solid Electrolyte Materials Guided by Crystal Structure Characterization and Understanding
Disorder and Degradation in Rock-salt-type Lithium-ion Battery Cathodes
Double Descent, Linear Regression, and Fundamental Questions in Alloy Model Building
Dynamic Stability Design of Materials for Solid-state Batteries
Establishing Links between Synthesis, Defect Landscape, and Ion Conduction in Halide-type Solid Electrolytes
First Principle Design of High Entropy Materials for Energy Storage and Conversion
From Atom to System - How to Build Better Batteries
Holistic Integration of Experimental and Computational Data and Simple Empirical Models for Diffusion Coefficients of Metallic Solid Solutions
Learning Rules for High-throughput Screening of Materials Properties and Functions
Linking Phenomenological Theories of Materials to Electronic Structure
Machine Learning Assisted Materials Generation
Machine Learning for Simulating Complex Energy Materials with Non-crystalline Structures
Matterverse.ai - A Graph Deep Learning Database of Materials Properties
Millisecond-ion Transport in Mixed Polyanion in Energy Materials
New Battery Chemistry from Conventional Layered Cathode Materials for Advanced Lithium-ion Batteries
Origin of the Invar Effect
Plasmonic High-entropy Carbides
Predicting Synthesis and Synthesizability Beyond the DFT Convex Hull
Probabilistic Approach to Materials Modeling
Structure Determination – From Materials Design to Characterization
The Stewardship of a Materials Genome
Understanding Complex Materials and Interfaces through Molecular Dynamics Simulations
Understanding Key Properties of Disordered Rock-salt Li-ion Cathode Materials Based on Ab Initio Calculations and Experiments
William Hume-Rothery Award Lecture: Ab initio Thermodynamics and Kinetics from Alloys to Complex Oxides

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