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Quantum-chemical insights from deep tensor neural networks.

ABSTRACT: Learning from data has led to paradigm shifts in a multitude of disciplines, including web, text and image search, speech recognition, as well as bioinformatics. Can machine learning enable similar breakthroughs in understanding quantum many-body systems? Here we develop an efficient deep learning approach that enables spatially and chemically resolved insights into quantum-mechanical observables of molecular systems. We unify concepts from many-body Hamiltonians with purpose-designed deep tensor neural networks, which leads to size-extensive and uniformly accurate (1?kcal?mol-1) predictions in compositional and configurational chemical space for molecules of intermediate size. As an example of chemical relevance, the model reveals a classification of aromatic rings with respect to their stability. Further applications of our model for predicting atomic energies and local chemical potentials in molecules, reliable isomer energies, and molecules with peculiar electronic structure demonstrate the potential of machine learning for revealing insights into complex quantum-chemical systems.

SUBMITTER: Schutt KT

PROVIDER: S-EPMC5228054 | biostudies-literature | 2017 Jan

REPOSITORIES: biostudies-literature

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Quantum-chemical insights from deep tensor neural networks.

Schütt Kristof T KT Arbabzadah Farhad F Chmiela Stefan S Müller Klaus R KR Tkatchenko Alexandre A

Nature communications 20170109

Learning from data has led to paradigm shifts in a multitude of disciplines, including web, text and image search, speech recognition, as well as bioinformatics. Can machine learning enable similar breakthroughs in understanding quantum many-body systems? Here we develop an efficient deep learning approach that enables spatially and chemically resolved insights into quantum-mechanical observables of molecular systems. We unify concepts from many-body Hamiltonians with purpose-designed deep tenso ...[more]

PMID: 28067221

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Project description:Visually inferring material properties is crucial for many tasks, yet poses significant computational challenges for biological vision. Liquids and gels are particularly challenging due to their extreme variability and complex behaviour. We reasoned that measuring and modelling viscosity perception is a useful case study for identifying general principles of complex visual inferences. In recent years, artificial Deep Neural Networks (DNNs) have yielded breakthroughs in challenging real-world vision tasks. However, to model human vision, the emphasis lies not on best possible performance, but on mimicking the specific pattern of successes and errors humans make. We trained a DNN to estimate the viscosity of liquids using 100.000 simulations depicting liquids with sixteen different viscosities interacting in ten different scenes (stirring, pouring, splashing, etc). We find that a shallow feedforward network trained for only 30 epochs predicts mean observer performance better than most individual observers. This is the first successful image-computable model of human viscosity perception. Further training improved accuracy, but predicted human perception less well. We analysed the network's features using representational similarity analysis (RSA) and a range of image descriptors (e.g. optic flow, colour saturation, GIST). This revealed clusters of units sensitive to specific classes of feature. We also find a distinct population of units that are poorly explained by hand-engineered features, but which are particularly important both for physical viscosity estimation, and for the specific pattern of human responses. The final layers represent many distinct stimulus characteristics-not just viscosity, which the network was trained on. Retraining the fully-connected layer with a reduced number of units achieves practically identical performance, but results in representations focused on viscosity, suggesting that network capacity is a crucial parameter determining whether artificial or biological neural networks use distributed vs. localized representations.

Dataset Information

Quantum-chemical insights from deep tensor neural networks.

Publications

Quantum-chemical insights from deep tensor neural networks.

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