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OpenCatalyst 2020 (OC-20)
A dataset of catalytic materials for training machine learning models. -
Bayesian neural networks for predicting uncertainty in full-field material re...
The dataset is used for stress field prediction and uncertainty quantification for diverse materials microstructures. -
Scattering Intensities and Size Distributions
The dataset used in the paper is a collection of scattering intensities and corresponding size distributions. -
Virtual Sample Materials
The dataset used in the paper is a collection of virtual sample materials with diverse size distributions. -
Predicted perovskites dataset
A dataset of 10,790 predicted perovskites, along with their 5 most similar experimental materials, used to test the effectiveness of the VAE model. -
Experimental materials dataset
A dataset of 2104 experimental materials, including their crystal structure information, used to train a Variational Autoencoder (VAE) model. -
Experimental database of disordered quaternary compositions
An experimental database of disordered quaternary compositions, including 1758 distinct perovskites and 227 non-perovskites, along with their crystal structure information. -
Porous Organic Cages
The dataset used for machine learning accelerated discovery of porous organic cages. -
Metal-Organic Frameworks
The dataset used for machine learning accelerated discovery of metal-organic frameworks. -
Transition-metal complexes
The dataset used for machine learning accelerated discovery of transition-metal complexes. -
Material database
The material database E = {(ˆzI, ˆSI)}M I=1 ∈ E is defined to store the material data. -
Deep autoencoders for physics-constrained data-driven nonlinear materials mod...
Physics-constrained data-driven computing is an emerging computational paradigm that allows simulation of complex materials directly based on material database and bypass the... -
Steel Cantilever Beam
Steel cantilever beam dataset -
Aluminium Alloys dataset
The Aluminium Alloys dataset contains phase diagrams of aluminium alloys. -
ESOL and FreeSolv datasets
ESOL and FreeSolv datasets used for training and evaluating DG-GCN. -
Modular U-Net for automated segmentation of X-ray tomography images in compos...
A reinterpretation of the U-Net architecture as a modularized structure was proposed as a solution to scale up the segmentation of such images. -
Open Catalyst 2020 (OC20) dataset
The Open Catalyst 2020 (OC20) dataset is a large-scale dataset for simulating catalyst materials.