Starred repositories
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.
Large language models, physics-based modeling, experimental measurements: the trinity of data-scarce learning of polymer properties
A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
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…
Curated list of known efforts in materials informatics, i.e. in modern materials science
overview of datasets for ML in chemistry
Accelerating Bayesian reaction optimization with limited data
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.
scikit-activeml: Python library for active learning on top of scikit-learn
Genetic Programming in Python, with a scikit-learn inspired API
High-Performance Symbolic Regression in Python and Julia
Implementation of a differentiable CGP (Cartesian Genetic Programming)
A deep learning framework for symbolic optimization.
AI-Guided Inverse Design and Discovery of Recyclable Vitrimeric Polymers: https://doi.org/10.1002/advs.202411385
Kinetic Monte Carlo simulator for polymerization reactions
一些比较好用的kinetic monte carlo代码(添加Python3-wrapper)
Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.
This is the processed data which has been used for solubility modeling of the polymer-solvent systems using Crystal16 turbidity measurements
An integrated Off-Lattice Kinetic Monte Carlo (KMC)-Molecular Dynamics (MD) Framework for modeling PVC dehydrochlorination process