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Pre-trained and fine-tuned ANI models for: Transfer learning for chemically a... Dataset
Pre-trained and fine-tuned ANI models using the Gaussian Moments Neural Network (GM-NN) approach. Code for GM-NN implemented within the Tensorflow framework, including the... -
Publication data for: "Evaporation and Fragmentation of Organic Molecules in ... Dataset
All primary data files and processed data of the journal article from Kästner group. Turbomole input and output files for all calculations used in the paper, one directory per... -
Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their ... Dataset
All primary data files and processed data of the journal article from Kästner group. The input and output of each DFT calculation in one directory.
