Paper Reading AI Learner

Predicting Material Properties Using a 3D Graph Neural Network with Invariant Local Descriptors

2021-02-16 19:56:54
Boyu Zhang, Mushen Zhou, Jianzhong Wu, Fuchang Gao

Abstract

Accurately predicting material properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in materials science community for their potential for large-scale screening. Among the machine learning methods, graph convolution neural networks (GCNNs) have been one of the most successful ones because of their flexibility and effectiveness in describing 3D structural data. Most existing GCNN models focus on the topological structure but overly simplify the three-dimensional geometric structure. In materials science, the 3D-spatial distribution of the atoms, however, is crucial for determining the atomic states and interatomic forces. In this paper, we propose an adaptive GCNN with novel convolutions that model interactions among all neighboring atoms in three-dimensional space simultaneously. We apply the model to two distinctly challenging problems on predicting material properties. The first is Henry's constant for gas adsorption in Metal-Organic Frameworks (MOFs), which is notoriously difficult because of its high sensitivity to atomic configurations. The second is the ion conductivity of solid-state crystal materials, which is difficult because of very few labeled data available for training. The new model outperforms existing GCNN models on both data sets, suggesting that some important three-dimensional geometric information is indeed captured by the new model.

Abstract (translated)

URL

https://arxiv.org/abs/2102.11023

PDF

https://arxiv.org/pdf/2102.11023.pdf


Tags
3D Action Action_Localization Action_Recognition Activity Adversarial Agent Attention Autonomous Bert Boundary_Detection Caption Chat Classification CNN Compressive_Sensing Contour Contrastive_Learning Deep_Learning Denoising Detection Dialog Diffusion Drone Dynamic_Memory_Network Edge_Detection Embedding Embodied Emotion Enhancement Face Face_Detection Face_Recognition Facial_Landmark Few-Shot Gait_Recognition GAN Gaze_Estimation Gesture Gradient_Descent Handwriting Human_Parsing Image_Caption Image_Classification Image_Compression Image_Enhancement Image_Generation Image_Matting Image_Retrieval Inference Inpainting Intelligent_Chip Knowledge Knowledge_Graph Language_Model Matching Medical Memory_Networks Multi_Modal Multi_Task NAS NMT Object_Detection Object_Tracking OCR Ontology Optical_Character Optical_Flow Optimization Person_Re-identification Point_Cloud Portrait_Generation Pose Pose_Estimation Prediction QA Quantitative Quantitative_Finance Quantization Re-identification Recognition Recommendation Reconstruction Regularization Reinforcement_Learning Relation Relation_Extraction Represenation Represenation_Learning Restoration Review RNN Salient Scene_Classification Scene_Generation Scene_Parsing Scene_Text Segmentation Self-Supervised Semantic_Instance_Segmentation Semantic_Segmentation Semi_Global Semi_Supervised Sence_graph Sentiment Sentiment_Classification Sketch SLAM Sparse Speech Speech_Recognition Style_Transfer Summarization Super_Resolution Surveillance Survey Text_Classification Text_Generation Tracking Transfer_Learning Transformer Unsupervised Video_Caption Video_Classification Video_Indexing Video_Prediction Video_Retrieval Visual_Relation VQA Weakly_Supervised Zero-Shot