A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on the reticular approach

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

Python code for the paper Bayesian Optimization of Nanoporous Materials.

BayesOpt + LIFT

Experimental Design via Bayesian Optimization

Mask R-CNN for object detection and instance segmentation on Keras and TensorFlow

Benchmarking human and machine learning performance.

10.26434/chemrxiv-2022-qqxd1

zeo++ fork of the LSMO

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

scikit-learn: machine learning in Python

StableSwarmUI, A Modular Stable Diffusion Web-User-Interface, with an emphasis on making powertools easily accessible, high performance, and extensibility.

Mirror of http://zeoplusplus.org/

Discovering interpenetration in MOFs

predicting charges on MOF atoms via a message passing MOFs

Universal Transfer Learning in Porous Materials, including MOFs.

Multi-Omics Factor Analysis

The official sources for the RDKit library

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

A system for rapid identification and analysis of metal-organic frameworks

Database of metal-organic frameworks with phase transition and framework for prediction phase transition under guest molecule or temperature\pressure

Database of metal-organic frameworks with phase transition and framework for prediction phase transition under guest molecule or temperature\pressure