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dennissheberla's Projects

bo_tutorial icon bo_tutorial

Notebook for the Bayesian Optimization (quick) tutorial

cclib icon cclib

Parsers and algorithms for computational chemistry logfiles

galvani icon galvani

Read proprietary file formats from electrochemical test stations

keras icon keras

Deep Learning library for Python. Convnets, recurrent neural networks, and more. Runs on Theano or TensorFlow.

keras-molecules icon keras-molecules

Autoencoder network for learning a continuous representation of molecular structures.

mol2vec icon mol2vec

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

speck icon speck

Browser-based WebGL molecule renderer with the goal of producing figures that are as attractive as they are practical.

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