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ailearning

AiLearning：数据分析+机器学习实战+线性代数+PyTorch+NLTK+TF2

bgolearn

A Bayesian global optimization package for material design ｜ Adaptive Learning | Active Learning

bo-lift

BayesOpt + LIFT

bo_of_cofs

Python code for the paper Bayesian Optimization of Nanoporous Materials.

capturing_co2_working_cap_mofs

This project is a part of competition of Thailand Machine Learning for Chemistry Competition (TMLCC 2021) regarding predict the gas adsorption ability of metal-organic frameworks using machine learning.

cgnn-material-property-prediction

Prediction of bandgap property of crystals with a Crystal Graph Convolutional Neural Network

chatgpt-lab

code

Accelerating the design and optimization of catalysts for the hydrogen evolution reaction in transition metal phosphides using machine learning

cofs_co2ch4_ml

core-cof-database

coremof_dashboard

Dashboard to explore CoRE MOF database

cpc-code

data-science-notes

数据科学的笔记以及资料搜集

dlmatreview

https://www.nature.com/articles/s41524-022-00734-6

dmol-book

Deep learning for molecules and materials book

dstar-co2rr

edbo

Experimental Design via Bayesian Optimization

evml

Benchmarking human and machine learning performance.

gaspy

heterojunction-metal-organic-framework-photocataysts

high-throughput-screening-of-co2-cycloaddition-mof-catalyst

High-throughput screening of CO2 cycloaddition MOF catalyst with an explainable machine learning model

iml-mof

Interpretable machine learning accelerating the discovery of metal-organic frameworks

ipmof

Discovering interpenetration in MOFs

machine-learning-for-solvent-recovery

Machine learning assisted design of thin-film composite membranes for solvent recovery

ml-for-asymmetric-catalysis

ml-for-mmm

ml-mof

Machine learning accelerating the discovery of metal-organic frameworks

mmpdb

A package to identify matched molecular pairs and use them to predict property changes.

mof-gru

MOF-GRU

mofa2

Multi-Omics Factor Analysis