Search Results - "Qiao, Zhuoran"

COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol by Dommer, Abigail, Casalino, Lorenzo, Kearns, Fiona, Rosenfeld, Mia, Wauer, Nicholas, Ahn, Surl-Hee, Russo, John, Oliveira, Sofia, Morris, Clare, Bogetti, Anthony, Trifan, Anda, Brace, Alexander, Sztain, Terra, Clyde, Austin, Ma, Heng, Chennubhotla, Chakra, Lee, Hyungro, Turilli, Matteo, Khalid, Syma, Tamayo-Mendoza, Teresa, Welborn, Matthew, Christensen, Anders, Smith, Daniel GA, Qiao, Zhuoran, Sirumalla, Sai K, O’Connor, Michael, Manby, Frederick, Anandkumar, Anima, Hardy, David, Phillips, James, Stern, Abraham, Romero, Josh, Clark, David, Dorrell, Mitchell, Maiden, Tom, Huang, Lei, McCalpin, John, Woods, Christopher, Gray, Alan, Williams, Matt, Barker, Bryan, Rajapaksha, Harinda, Pitts, Richard, Gibbs, Tom, Stone, John, Zuckerman, Daniel M., Mulholland, Adrian J., Miller, Thomas, Jha, Shantenu, Ramanathan, Arvind, Chong, Lillian, Amaro, Rommie E

“…We seek to completely revise current models of airborne transmission of respiratory viruses by providing never-before-seen atomic-level views of the SARS-CoV-2…”
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Ice Nucleation of Confined Monolayer Water Conforms to Classical Nucleation Theory by Qiao, Zhuoran, Zhao, Yuheng, Gao, Yi Qin

“…We confirmed that monolayer water confined by parallel graphene sheets spontaneously crystallizes from a structurally and dynamically heterogeneous liquid…”
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Informing geometric deep learning with electronic interactions to accelerate quantum chemistry by Qiao, Zhuoran, Christensen, Anders S, Welborn, Matthew, Manby, Frederick R, Anandkumar, Anima, Miller, 3rd, Thomas F

“…Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials…”
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Physics-Informed Neural Approaches for Multiscale Molecular Modeling and Design by Qiao, Zhuoran

“…Chemical processes in nature span multiple characteristic length and time scales, and the computational simulation for systems at the intersection of different…”
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Interlayer hopping dynamics of bilayer water confined between graphene sheets by Qiao, Zhuoran, Xie, Wen Jun, Cai, Xiaoxia, Gao, Yi Qin

“…[Display omitted] •Bilayer water confined in graphene nano-capillaries exhibits hopping-like relocation behavior between water layers.•Hopping-like relocation…”
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Multi-modal molecule structure–text model for text-based retrieval and editing by Liu, Shengchao, Nie, Weili, Wang, Chengpeng, Lu, Jiarui, Qiao, Zhuoran, Liu, Ling, Tang, Jian, Xiao, Chaowei, Anandkumar, Animashree

“…There is increasing adoption of artificial intelligence in drug discovery. However, existing studies use machine learning to mainly utilize the chemical…”
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Infrared Organic Photodetectors Employing Ultralow Bandgap Polymer and Non‐Fullerene Acceptors for Biometric Monitoring by Jacoutot, Polina, Scaccabarozzi, Alberto D., Zhang, Tianyi, Qiao, Zhuoran, Aniés, Filip, Neophytou, Marios, Bristow, Helen, Kumar, Rhea, Moser, Maximilian, Nega, Alkmini D., Schiza, Andriana, Dimitrakopoulou‐Strauss, Antonia, Gregoriou, Vasilis G., Anthopoulos, Thomas D., Heeney, Martin, McCulloch, Iain, Bakulin, Artem A., Chochos, Christos L., Gasparini, Nicola

“…Recent efforts in the field of organic photodetectors (OPD) have been focused on extending broadband detection into the near‐infrared (NIR) region. Here, two…”
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N-type polymer semiconductors incorporating para, meta, and ortho-carborane in the conjugated backbone by Aniés, Filip, Qiao, Zhuoran, Nugraha, Mohamad Insan, Basu, Aniruddha, Anthopoulos, Thomas D., Gasparini, Nicola, Heeney, Martin

“…We report on three novel n-type conjugated polymer semiconductors incorporating carborane in the polymer backbone and demonstrate their applicability in…”
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Low Dark Current Organic Photodetectors Utilizing Highly Cyanated Non-fullerene Acceptors by Kafourou, Panagiota, Qiao, Zhuoran, Tóth, Máté, Aniés, Filip, Eisner, Flurin, Gasparini, Nicola, Heeney, Martin

“…Organic materials combining high electron affinity with strong absorption in the visible spectrum are of interest for photodetector applications. In this…”
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Unraveling the Impact of Solution Filtration on Organic Solar Cell Stability by Yang, Emily J., Luke, Joel, Fu, Yuang, Qiao, Zhuoran, Bidwell, Matthew, Marsh, Adam V., Heeney, Martin, Gasparini, Nicola, Kim, Ji‐Seon

“…Despite major advances in efficiency, the operational stability of organic photovoltaic (OPV) devices remains poor. Therefore, understanding the degradation…”
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State-specific protein–ligand complex structure prediction with a multiscale deep generative model by Qiao, Zhuoran, Nie, Weili, Vahdat, Arash, Miller, Thomas F., Anandkumar, Animashree

“…The binding complexes formed by proteins and small molecule ligands are ubiquitous and critical to life. Despite recent advancements in protein structure…”
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Remarkable Isomer Effect on the Performance of Fully Non‐Fused Non‐Fullerene Acceptors in Near‐Infrared Organic Photodetectors by Hu, Xiantao, Qiao, Zhuoran, Nodari, Davide, He, Qiao, Asatryan, Jesika, Rimmele, Martina, Chen, Zhili, Martín, Jaime, Gasparini, Nicola, Heeney, Martin

“…Two fully non‐fused small‐molecule acceptors BTIC‐1 and BTIC‐2 are reported for application in near‐infrared organic photodetectors (NIR OPDs). Both acceptors…”
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Dark Current in Broadband Perovskite–Organic Heterojunction Photodetectors Controlled by Interfacial Energy Band Offset by Nodari, Davide, Hart, Lucy J. F., Sandberg, Oskar J., Furlan, Francesco, Angela, Edoardo, Panidi, Julianna, Qiao, Zhuoran, McLachlan, Martyn A., Barnes, Piers R. F., Durrant, James R., Ardalan, Armin, Gasparini, Nicola

“…Lead halide perovskite and organic semiconductors are promising classes of materials for photodetector (PD) applications. State‐of‐the‐art perovskite PDs have…”
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Enhanced sub-1 eV detection in organic photodetectors through tuning polymer energetics and microstructure by Jacoutot, Polina, Scaccabarozzi, Alberto D, Nodari, Davide, Panidi, Julianna, Qiao, Zhuoran, Schiza, Andriana, Nega, Alkmini D, Dimitrakopoulou-Strauss, Antonia, Gregoriou, Vasilis G, Heeney, Martin, Chochos, Christos L, Bakulin, Artem A, Gasparini, Nicola

“…One of the key challenges facing organic photodiodes (OPDs) is increasing the detection into the infrared region. Organic semiconductor polymers provide a…”
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Biorenewable Solvents for High-Performance Organic Solar Cells by Panidi, Julianna, Mazzolini, Eva, Eisner, Flurin, Fu, Yuang, Furlan, Francesco, Qiao, Zhuoran, Rimmele, Martina, Li, Zhe, Lu, Xinhui, Nelson, Jenny, Durrant, James R., Heeney, Martin, Gasparini, Nicola

“…With the advent of nonfullerene acceptors (NFAs), organic photovoltaic (OPV) devices are now achieving high enough power conversion efficiencies (PCEs) for…”
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Energy Level Tuning in Conjugated Donor Polymers by Chalcogen Exchange for Low Dark Current Organic Photodetectors by Rimmele, Martina, Qiao, Zhuoran, Aniés, Filip, Marsh, Adam V., Yazmaciyan, Aren, Harrison, George, Fatayer, Shadi, Gasparini, Nicola, Heeney, Martin

“…The performance of organic photodetectors (OPDs) using conjugated polymer donors and molecular acceptors has improved rapidly, but many polymers are difficult…”
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State-specific protein-ligand complex structure prediction with a multi-scale deep generative model by Qiao, Zhuoran, Nie, Weili, Vahdat, Arash, MillerIII, Thomas F, Anandkumar, Anima

“…The binding complexes formed by proteins and small molecule ligands are ubiquitous and critical to life. Despite recent advancements in protein structure…”
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Retrieval-based Controllable Molecule Generation by Wang, Zichao, Nie, Weili, Qiao, Zhuoran, Xiao, Chaowei, Baraniuk, Richard, Anandkumar, Anima

“…Generating new molecules with specified chemical and biological properties via generative models has emerged as a promising direction for drug discovery…”
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Multi-modal Molecule Structure-text Model for Text-based Retrieval and Editing by Liu, Shengchao, Nie, Weili, Wang, Chengpeng, Lu, Jiarui, Qiao, Zhuoran, Liu, Ling, Tang, Jian, Xiao, Chaowei, Anandkumar, Anima

“…There is increasing adoption of artificial intelligence in drug discovery. However, existing studies use machine learning to mainly utilize the chemical…”
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OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features by Qiao, Zhuoran, Welborn, Matthew, Anandkumar, Animashree, Manby, Frederick R, MillerIII, Thomas F

“…J. Chem. Phys. 153, 124111 (2020) We introduce a machine learning method in which energy solutions from the Schrodinger equation are predicted using symmetry…”
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