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Meeting MS&T21: Materials Science & Technology
Symposium Accelerating Materials Science with Big Data and Machine Learning
Presentation Title Machine Learning in 2D Materials: Benchmarking Crystal Graph Based Convolutional Neural Network (CGCNN) for Open Databases
Author(s) Shreeja Das, Raj Kishore, Mihir Ranjan Sahoo, S Swayamjyoti, Anthony Yoshimura, Nikhil Koratkar, Saroj Kumar Nayak, Kisor Kumar Sahu
On-Site Speaker (Planned) Shreeja Das
Abstract Scope Identifying the right 2D materials for a targeted application is a non-trivial task because of a huge number of combinatorial possibilities. Unlike 3D bulk materials, the unavailability of large databases for 2D materials poses a unique challenge for most machine learning protocols. We employ the recently developed crystal graph convolutional neural network to benchmark some of the open databases of 2D materials for predicting both theoretical and experimental properties of 2D materials. The results indicate, bulk materials trained models are non-transferable for predicting formation energies of 2D materials. Even with a much smaller training size, 2D materials data trained models were able to capture the local chemical environment and energetics of different configurations of metal doped 2D MoS2. We also benchmark the databases in their ability to help in predicting experimental bandgaps of 18 different 2D materials. Models trained on PBE bandgaps severely underpredict optical bandgaps of materials.
Proceedings Inclusion? Undecided

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Data-driven Simulator for High-throughput Prediction of Electromigration-mediated Damage in Polycrystalline Interconnects
Accelerating Discovery in Computational Materials Science Using CAMD
Bridging the Gap between Literature Data Extraction and Domain Specific Materials Informatics
Characterization of Microscopic Deformation of Materials Using Deep Learning Methods
Considerations for Interpretability, Reliability, And Data-efficiency in Machine Learning Properties of Solid-state Materials
Data Science as Bridge – Materials Characterization and Modeling
Deep Learning-enabled Prediction of Mechanical Properties of Metallic Microlattice Structures Using Uniaxial Compression Videos
Designing Alloys with Process-mapping AI Pre-trained on Empirical Knowledge
Developing Physics-based Descriptors for Property Prediction in Oxide Glasses
Learning Synthesis: Engineering Metal Nanoclusters for Specific Material Properties
Machine Learning in 2D Materials: Benchmarking Crystal Graph Based Convolutional Neural Network (CGCNN) for Open Databases
Machine Learning to Predict Mechanical Properties of Steel Alloys Based on Chemical Composition and Heat Treatment Process
Materials Graph Ontology for Improving the Standardization and Utilization of Materials Data
Molecular Dynamics Simulation Using Lagrangian Neural Networks
Multi-target Prediction of Concrete Engineering Properties Based on a Single Deep Learning Model
P3-18: Rashba Spin Splitting and Photocatalytic Properties of GeC−MSSe (M=Mo, W) Van Der Waals Heterostructures
P3-19: Thermo-mechanical Property Prediction of High-temperature Materials Using a Python Based Interface With Quantum Espresso
Predicting Glass Behaviour from Optical Microscopy Images Using Interpretable Machine Learning
Scalable Gaussian Processes for Predicting the Optical, Physical, Thermal, and Mechanical Properties of Inorganic Glasses Using Compositions for Large Datasets
Searching for New Ferroelectric Materials Browsing a High-throughput Phonon Database
Semantic Segmentation of Plasma Transferred Arc Additively Manufactured NiBSi-WC Optical Microscopy Images Using a Convolutional Neural Network
Slip Band Characterization with Microtensile Testing Using Digital Image Processing
There is No Time for Science as Usual
Topology Optimization for Two-phase Composites Using Active Learning Based Gaussian Process Regression

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