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ai-science-training-series

albumentations

Fast image augmentation library and an easy-to-use wrapper around other libraries. Documentation: https://albumentations.ai/docs/ Paper about the library: https://www.mdpi.com/2078-2489/11/2/125

anax

wiki crowler

applied-ml

📚 Papers & tech blogs by companies sharing their work on data science & machine learning in production.

article-downloader

Uses publisher APIs to programmatically retrieve scientific journal articles for text mining.

assemble

a tool for creating Molecular Dynamics-ready models of polymeric systems

auto-predict

Automatically find the optimal Machine Learning model using TPOT

auto-sklearn

Automated Machine Learning with scikit-learn

autolearn

AutoLearn, a domain independent regression-based feature learning algorithm.

automatminer

An automatic engine for predicting materials properties.

bayesian-optimization

Python code for bayesian optimization using Gaussian processes

bayesianoptimization

A Python implementation of global optimization with gaussian processes.

bhtsne

Barnes-Hut t-SNE

bigdatapatent

Text Mining Patents for Big Data Course Project

bondvalencegraphs

Basic scripts for constructing bond valence network representations of crystal structures and visualizing them

botorch

Bayesian optimization in PyTorch

cego

Constrained Efficient Global Optimization algorithm

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

cuda-tutorial

some CUDA programming example

cvpr2023-papers-with-code

CVPR 2023 论文和开源项目合集

data-resources-for-materials-science

A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.

downloaddata

crowler

ebs-search

Electronic band structure pattern search

electronic-properties-of-bilayer-sheets-forming-moire-patterns

C++ codes that generate band structures

elemnet

Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction

entropy-search

Entropy Search for Information-Efficient Global Optimization - JMLR v13

flory_fox_scraper

Program to (a) scrape information on glass transition temperatures of polymers and (b) perform a Flory-Fox fit.

forcebalance

Systematic force field optimization.

gaussian-processes-regression-tutorial

An Intuitive Tutorial to Gaussian Processes Regression

gaussianprocess-mcmc

Gaussian process applied on IH45 along with MCMC sampling