jkleinekorte
Interested in Cheminformatics, Bayesian Optimization, Material Discovery, and sustainability topics @evonik-dev @experimental-design
Evonik Operations GmbHMarl
Pinned Repositories
bofire
Experimental design and (multi-objective) bayesian optimization.
activity-browser
GUI for brightway2
AspenPlus-Python-Interface
Aspen Plus - Python interface which acts as an API to automate the design synthsis. It includes all variables for RADFRAC, DSTWU, Flash2, RYield, RPlug, RCSTR, Heater, Mixer, Splitter. It includes a optimization library implementation from scipy
botorch
Bayesian optimization in PyTorch
data_efficient_grammar
[ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation
feos-pcsaft
Implementation of the PC-SAFT equation of state and corresponding Helmholtz energy functional.
millgas2what
Repository to the paper "What shall we do with steel mill off-gas: Polygeneration systems minimizing greenhouse gas emissions"
jkleinekorte's Repositories
jkleinekorte/millgas2what
Repository to the paper "What shall we do with steel mill off-gas: Polygeneration systems minimizing greenhouse gas emissions"
jkleinekorte/activity-browser
GUI for brightway2
jkleinekorte/AspenPlus-Python-Interface
Aspen Plus - Python interface which acts as an API to automate the design synthsis. It includes all variables for RADFRAC, DSTWU, Flash2, RYield, RPlug, RCSTR, Heater, Mixer, Splitter. It includes a optimization library implementation from scipy
jkleinekorte/botorch
Bayesian optimization in PyTorch
jkleinekorte/data_efficient_grammar
[ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation
jkleinekorte/feos-pcsaft
Implementation of the PC-SAFT equation of state and corresponding Helmholtz energy functional.