Visualizing 3D molecular structures is crucial to understanding and predicting their chemical behavior. However, static 2D hand-drawn skeletal structures remain the preferred method of chemical communication. Here, we combine cutting-edge technologies in augmented reality (AR), machine learning, and computational chemistry to develop MolAR, an open-source mobile application for visualizing molecules in AR directly from their hand-drawn chemical structures. Users can also visualize any molecule or protein directly from its name or protein data bank ID and compute chemical properties in real time via quantum chemistry cloud computing. MolAR provides an easily accessible platform for the scientific community to visualize and interact with 3D molecular structures in an immersive and engaging way.
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28 May 2022
Research Article|
May 27 2022
Bringing chemical structures to life with augmented reality, machine learning, and quantum chemistry
Special Collection:
Chemical Design by Artificial Intelligence
Sukolsak Sakshuwong
;
Sukolsak Sakshuwong
1
Department of Management Science and Engineering, Stanford University
, Stanford, California 94305, USA
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Hayley Weir
;
Hayley Weir
2
Stanford PULSE Institute, SLAC National Accelerator Laboratory
, Menlo Park, California 94025, USA
3
Department of Chemistry, Stanford University
, Stanford, California 94305, USA
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Umberto Raucci
;
Umberto Raucci
a)
2
Stanford PULSE Institute, SLAC National Accelerator Laboratory
, Menlo Park, California 94025, USA
3
Department of Chemistry, Stanford University
, Stanford, California 94305, USA
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Todd J. Martínez
Todd J. Martínez
b)
2
Stanford PULSE Institute, SLAC National Accelerator Laboratory
, Menlo Park, California 94025, USA
3
Department of Chemistry, Stanford University
, Stanford, California 94305, USA
b)Author to whom correspondence should be addressed: toddjmartinez@gmail.com
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b)Author to whom correspondence should be addressed: toddjmartinez@gmail.com
a)
Present address: Italian Institute of Technology, Genova GE, Italy.
J. Chem. Phys. 156, 204801 (2022)
Article history
Received:
March 07 2022
Accepted:
May 04 2022
Citation
Sukolsak Sakshuwong, Hayley Weir, Umberto Raucci, Todd J. Martínez; Bringing chemical structures to life with augmented reality, machine learning, and quantum chemistry. J. Chem. Phys. 28 May 2022; 156 (20): 204801. https://doi.org/10.1063/5.0090482
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