Deep learning for computational chemistry

Journal Article · Wed Mar 08 04:00:00 EST 2017 · Journal of Computational Chemistry

DOI:https://doi.org/10.1002/jcc.24764· OSTI ID:1406688

Goh, Garrett B. ^[1]; Hodas, Nathan O. ^[1]; Vishnu, Abhinav ^[1]

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1. Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, 902 Battelle Blvd Richland Washington 99354

The rise and fall of artificial neural networks is well documented in the scientific literature of both the fields of computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning, a machine learning algorithm based on “deep” neural networks. Within the last few years, we have seen the transformative impact of deep learning the computer science domain, notably in speech recognition and computer vision, to the extent that the majority of practitioners in those field are now regularly eschewing prior established models in favor of deep learning models. In this review, we provide an introductory overview into the theory of deep neural networks and their unique properties as compared to traditional machine learning algorithms used in cheminformatics. By providing an overview of the variety of emerging applications of deep neural networks, we highlight its ubiquity and broad applicability to a wide range of challenges in the field, including QSAR, virtual screening, protein structure modeling, QM calculations, materials synthesis and property prediction. In reviewing the performance of deep neural networks, we observed a consistent outperformance against non neural networks state-of-the-art models across disparate research topics, and deep neural network based models often exceeded the “glass ceiling” expectations of their respective tasks. Coupled with the maturity of GPU-accelerated computing for training deep neural networks and the exponential growth of chemical data on which to train these networks on, we anticipate that deep learning algorithms will be a useful tool and may grow into a pivotal role for various challenges in the computational chemistry field.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1406688
• Report Number(s): PNNL-SA-121040
• Journal Information: Journal of Computational Chemistry, Journal Name: Journal of Computational Chemistry Journal Issue: 16 Vol. 38; ISSN 0192-8651
• Publisher: Wiley
• Country of Publication: United States
• Language: English

Related Subjects

Computational Chemistry
Deep Learning
Materials Genome
Quantum Chemistry
molecular modeling