Predict materials properties using only the composition information!
General purpose tools for high-throughput catalysis
A Bayesian global optimization package for material design | Adaptive L...
Python package to aid materials design and informatics
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforc...
Defect structure-searching employing chemically-guided bond distortions
Software and instructions for setting up and running a self-driving lab ...
Pytorch implementation of the paper "Automatic Chemical Design Using a D...
Online resource for a practical course in machine learning for materials...
Autonomous characterization of molecular compounds from small datasets w...
A materials discovery algorithm geared towards exploring high-performanc...
Encode/decode a crystal structure to/from a grayscale PNG image for dire...
Positive and Unlabeled Materials Machine Learning (pumml) is a code that...
polyGNN is a Python library to automate ML model training for polymer in...
Python Topological Materials (pytopomat) is a code for easy, high-throug...