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Exploring Pre-Trained Language Models to Build Knowledge Graph for Metal-Organic Frameworks (MOFs)

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Knowledge Graph-Empowered Materials Discovery

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Text to insight: Accelerating organic materials knowledge extraction via deep learning

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Automatic chemical design using a data-driven continuous representation of molecules, ACS Cent. Sci. 2018, 4, 268–276

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Mapping forbidden emission to structure in self-assembled organic nanoparticles, J. Am. Chem. Soc. 2018, 140, 15827–15841

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Exploring electronic structure and order in polymers via single-particle microresonator spectroscopy, Nano Letters 2018, 18, 1600–1607

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Machine learning for quantum dynamics: deep learning of excitation energy transfer properties, Chem. Sci., 2017, 8, 8419–8426

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High Electrical Conductivity in Ni3(2,3,6,7,10,11-hexaiminotriphenylene)2, a Semiconducting Metal–Organic Graphene Analogue, J. Am. Chem. Soc. 2014, 136, 8859–8862

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High-performance solution of hierarchical equations of motions for studying energy-transfer in light-harvesting complexes, J. Chem. Theory Comput. 2011, 7, 2166–2174

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Room-Temperature Phosphorescence and Low-Energy Induced Direct Triplet Excitation of Alq3 Engineered Crystals, J. Phys. Chem. Lett. 2020, 11, 9364–9370

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Autonomous experimentation systems for materials development: A community perspective

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From absorption spectra to charge transfer in nanoaggregates of oligomers with machine learning, ACS Nano 2020, 14, 6589–6598

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Closed-loop discovery platform integration is needed for artificial intelligence to make an impact in drug discovery

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Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach, J. Chem. Phys. 2019, 151, 121102

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Autonomous Molecular Design: Then and Now

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Phoenics: A Bayesian Optimizer for Chemistry, ACS Cent. Sci. 2018, 4, 1134–1145

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ChemOS: Orchestrating autonomous experimentation, Science Robotics 2018, 3, eaat5559

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Accelerating the discovery of materials for clean energy in the era of smart automation, Nat. Rev. Mats. 2018, 3, 5–20

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Materials Acceleration Platform: Accelerating Advanced Energy Materials Discovery by Integrating High-Throughput Methods with Artificial Intelligence. Mission Innovation Report, January 2018.

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