helgestein / materials-images-spectraLinks
This repository contains code for handling the materials images and spectra dataset that is the largest expermental materials science dataset containign composition, images, UV-Vis spectra and processing information for over 180.000 compositions
☆15Updated last year
Alternatives and similar repositories for materials-images-spectra
Users that are interested in materials-images-spectra are comparing it to the libraries listed below
Sorting:
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Updated 2 years ago
- ☆14Updated 3 years ago
- The inverse materials design is a key topic of materials science nowadays. The proposed software solutions are useful tools for decision …☆11Updated 5 years ago
- Automatic XRD classification for thin-film materials using CNNs, Class Activation Maps and Data Augmentation☆52Updated 5 years ago
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆23Updated 2 years ago
- Benchmark AFLOW Data Sets for Machine Learning doi.org/10.1007/s40192-020-00174-4☆11Updated 5 years ago
- "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…☆35Updated 6 years ago
- ☆34Updated 2 months ago
- Jupyter notebooks describing data analysis procedures for my published/submitted papers☆14Updated 4 years ago
- Heteroscedastic Bayesian Optimisation in Numpy☆23Updated 2 years ago
- Accelerated Design of Layered Materials with Bayesian Optimization☆19Updated 6 years ago
- Materials Transformers☆25Updated 2 years ago
- R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)☆14Updated 6 years ago
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Updated 2 years ago
- image-based generative model for inverse design of solid state materials☆41Updated 3 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 2 years ago
- Learning to Discover Crystallographic Structures with Generative Adversarial Networks☆39Updated 5 years ago
- Various code/notebooks to benchmark different ways we could estimate uncertainty in ML predictions.☆42Updated 4 years ago
- Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).☆14Updated 4 years ago
- Materials Design by Monte Carlo Tree Search☆35Updated 3 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆100Updated 11 months ago
- Crystal Graph Neural Networks☆109Updated last year
- Tensorflow implementation of message passing neural networks for molecules and materials☆12Updated 5 years ago
- Uncertainty quantification of molecular property prediction using Bayesian deep learning☆45Updated 6 years ago
- Gaussian processes and Bayesian optimization for images and hyperspectral data☆57Updated last year
- These are the slides associated with the GNN tutorial at the APS March Meeting☆21Updated 2 years ago
- ☆40Updated 3 years ago
- data and code to reduplicate paper: Topological representations of crystalline compounds for the machine-learning prediction of materials…☆22Updated 4 years ago
- Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction☆98Updated 2 years ago