conda env create -f environment.yml
conda activate idp
- Contact maximilian.stupp@tum.de for checkpoint files and place the .pt files in
source/checkpoints
-
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The goal of inverse molecular design is the discovery of novel molecular structures that fulfill a set of target properties. In this project we explore the application of generative models and molecular graph representations for the development of solutions to the inverse molecular design problem.
pkmtum/Molecular_Generative_Modeling
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The goal of inverse molecular design is the discovery of novel molecular structures that fulfill a set of target properties. In this project we explore the application of generative models and molecular graph representations for the development of solutions to the inverse molecular design problem.
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