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Package for Property Prediction of Polymers based on Automatically Generated Motifs. We use graph kernel together with probabilistic methods to infer property predictions and their explanations.

Jupyter Notebook 4 1 Updated Jan 17, 2024

Large language models, physics-based modeling, experimental measurements: the trinity of data-scarce learning of polymer properties

Jupyter Notebook 6 1 Updated Feb 18, 2025

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

304 50 Updated Jan 13, 2025

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

Jupyter Notebook 388 81 Updated Feb 3, 2025

Data mining for materials science

HTML 502 196 Updated Feb 17, 2025

Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c…

Python 1,145 150 Updated Feb 7, 2025

Curated list of known efforts in materials informatics, i.e. in modern materials science

410 88 Updated Sep 18, 2024

overview of datasets for ML in chemistry

292 31 Updated Jul 24, 2024
Jupyter Notebook 2 2 Updated Feb 3, 2025

Accelerating Bayesian reaction optimization with limited data

Python 9 3 Updated Aug 5, 2023
5 2 Updated Dec 23, 2020

byteff source code

Python 53 10 Updated Jan 17, 2025

Reliable explanation and ways to solve the error messages for the Gaussian quantum chemistry program. This is a per request English translation for a long blog in Chinese I wrote a few years back.

72 9 Updated Jun 1, 2023

scikit-activeml: Python library for active learning on top of scikit-learn

Python 162 19 Updated Feb 18, 2025

Genetic Programming in Python, with a scikit-learn inspired API

Python 1,653 295 Updated Nov 29, 2023
Python 664 199 Updated Jul 9, 2024

High-Performance Symbolic Regression in Python and Julia

Python 2,629 231 Updated Feb 16, 2025

Implementation of a differentiable CGP (Cartesian Genetic Programming)

C++ 110 30 Updated Oct 7, 2022

A deep learning framework for symbolic optimization.

Python 622 129 Updated Jan 12, 2025

AI-Guided Inverse Design and Discovery of Recyclable Vitrimeric Polymers: https://doi.org/10.1002/advs.202411385

Python 5 1 Updated Dec 8, 2024
C 2 Updated Apr 10, 2024

Kinetic Monte Carlo simulator for polymerization reactions

C 9 2 Updated Dec 30, 2016
Python 18 5 Updated Nov 27, 2024

一些比较好用的kinetic monte carlo代码(添加Python3-wrapper)

Python 8 1 Updated Feb 17, 2022

Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.

Fortran 19 17 Updated Sep 7, 2024

This is the processed data which has been used for solubility modeling of the polymer-solvent systems using Crystal16 turbidity measurements

Jupyter Notebook 2 Updated Oct 9, 2024

An integrated Off-Lattice Kinetic Monte Carlo (KMC)-Molecular Dynamics (MD) Framework for modeling PVC dehydrochlorination process

Python 4 Updated Nov 20, 2024
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