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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
Case Study
Autonomous Optimization
Autonomous Optimization
For the National Center for Advancing Translational Sciences (NCATS), it’s all about delivering new...
Case Study
High-Throughput Virtual Screening
High-Throughput Virtual Screening
A virtual study combining deep learning, domain knowledge and quantum chemistry identified new...
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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
Autonomous Molecular Design: Then and Now
ACS Appl. Mater. Interfaces 2019, 11, 28, 24825–24836