Quantum-chemical insights from deep tensor neural networks
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Abstract
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.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
The record
- Venue
- Nature Communications
- Topic
- Machine Learning in Materials Science
- Field
- Materials Science
- Canadian institutions
- —
- Funders
- Banting and Best Diabetes Centre, University of TorontoBundesministerium für Bildung und ForschungDeutsche ForschungsgemeinschaftNational Research FoundationNational Science Foundation
- Keywords
- Chemical spaceObservableComputer scienceQuantumQuantum chemicalTensor (intrinsic definition)Artificial neural networkMoleculeDeep learningArtificial intelligenceStatistical physicsPhysicsQuantum mechanicsBioinformaticsMathematicsBiologyDrug discovery
- Has abstract in OpenAlex
- yes