5 results found Sort:

lukasturcani
stk lukasturcani
48
252
mit
11
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
chemistry reactions cheminformatics materials-design materials-science molecular-modeling materials-screening molecular-evolution molecular-structures computational-science materials-discoveries computational-chemistry
Created 2018-03-18
5,306 commits to master branch, last one 2 months ago
WMD-group
SMACT WMD-group
23
103
mit
24
Python package to aid materials design and informatics
python machine-learning materials-design materials-science materials-screening materials-informatics computational-chemistry
Created 2013-11-04
1,642 commits to master branch, last one 15 days ago
SUNCAT-Center
catmap SUNCAT-Center
104
98
gpl-3.0
20
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
catmap python catalyst materials-design chemical-kinetics materials-science materials-screening chemical-engineering materials-informatics
Created 2013-09-12
656 commits to master branch, last one 6 months ago
anthony-wang
CrabNet anthony-wang
29
95
mit
8
Predict materials properties using only the composition information!
pytorch attention transformer scikit-learn self-attention neural-networks machine-learning materials-science attention-mechanism materials-screening materials-informatics predict-materials-properties
Created 2020-02-05
49 commits to master branch, last one about a year ago
sparks-baird
mat_discover sparks-baird
9
39
mit
1
A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
numba python crabnet pytorch matdiscover wasserstein adaptive-design machine-learning materials-project materials-science wasserstein-metric materials-discovery materials-screening earth-mover-distance wasserstein-distance bayesian-optimization earth-movers-distance materials-discoveries materials-informatics predict-materials-properties
Created 2021-08-05
1,538 commits to main branch, last one 4 months ago