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Deep Learning Total Energies and Orbital Energies of Large Organic Molecules Using Hybridization of Molecular Fingerprints

submitted on 29.06.2020 and posted on 30.06.2020 by Obaidur Rahaman, Alessio Gagliardi

The ability to predict material properties without the need of resource consuming experimental efforts can immensely accelerate material and drug discovery. Although ab initio methods can be reliable and accurate in making such predictions, they are computationally too expensive at a large scale. The recent advancements in artificial intelligence and machine learning as well as availability of large quantum mechanics derived datasets enable us to train models on these datasets as benchmark and to make fast predictions on much larger datasets. The success of these machine learning models highly depends on the machine-readable fingerprints of the molecules that capture their chemical properties as well as topological information. In this work we propose a common deep learning based framework to combine different types of molecular fingerprints to enhance prediction accuracy. Graph Neural Network (GNN), Many Body Tensor Representation (MBTR) and a set of simple Molecular Descriptors (MD) were used to predict the total energies, Highest Occupied Molecular Orbital (HOMO) energies and Lowest Unoccupied Molecular Orbital (LUMO) energies of a dataset containing ~62k large organic molecules with complex aromatic rings and remarkably diverse functional groups. The results demonstrate that a combination of best performing molecular fingerprints can produce better results than the individual ones. The simple and flexible deep learning framework developed in this work can be easily adapted to incorporate other types of molecular fingerprints.


Email Address of Submitting Author


Technische Universität München



ORCID For Submitting Author


Declaration of Conflict of Interest