| Data-driven strategies for accelerated materials design R Pollice, G dos Passos Gomes, M Aldeghi, RJ Hickman, M Krenn, ... Accounts of Chemical Research 54 (4), 849-860, 2021 | 256 | 2021 |
| On scientific understanding with artificial intelligence M Krenn, R Pollice, SY Guo, M Aldeghi, A Cervera-Lierta, P Friederich, ... Nature Reviews Physics, 1-9, 2022 | 162 | 2022 |
| A comprehensive discovery platform for organophosphorus ligands for catalysis T Gensch, G dos Passos Gomes, P Friederich, E Peters, T Gaudin, ... Journal of the American Chemical Society 144 (3), 1205-1217, 2022 | 161 | 2022 |
| Beyond generative models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES AK Nigam, R Pollice, M Krenn, G dos Passos Gomes, A Aspuru-Guzik Chemical science 12 (20), 7079-7090, 2021 | 130 | 2021 |
| Autonomous Chemical Experiments: Challenges and Perspectives on Establishing a Self-Driving Lab M Seifrid, R Pollice, A Aguilar-Granda, Z Morgan Chan, K Hotta, CT Ser, ... Accounts of Chemical Research 55 (17), 2454-2466, 2022 | 100 | 2022 |
| SELFIES and the future of molecular string representations M Krenn, Q Ai, S Barthel, N Carson, A Frei, NC Frey, P Friederich, ... Patterns 3 (10), 100588, 2022 | 99 | 2022 |
| Attenuation of London Dispersion in Dichloromethane Solutions R Pollice, M Bot, IJ Kobylianskii, I Shenderovich, P Chen Journal of the American Chemical Society 139 (37), 13126-13140, 2017 | 96 | 2017 |
| Organic molecules with inverted gaps between first excited singlet and triplet states and appreciable fluorescence rates R Pollice, P Friederich, C Lavigne, G dos Passos Gomes, A Aspuru-Guzik Matter 4 (5), 1654-1682, 2021 | 86 | 2021 |
| Navigating through the maze of homogeneous catalyst design with machine learning G dos Passos Gomes, R Pollice, A Aspuru-Guzik Trends in Chemistry 3 (2), 96-110, 2021 | 60 | 2021 |
| A Universal Quantitative Descriptor of the Dispersion Interaction Potential R Pollice, P Chen Angewandte Chemie International Edition 58 (29), 9758-9769, 2019 | 49 | 2019 |
| Origin of the Immiscibility of Alkanes and Perfluoroalkanes R Pollice, P Chen Journal of the American Chemical Society 141 (8), 3489-3506, 2019 | 49 | 2019 |
| Assigning confidence to molecular property prediction AK Nigam, R Pollice, MFD Hurley, RJ Hickman, M Aldeghi, N Yoshikawa, ... Expert opinion on drug discovery 16 (9), 1009-1023, 2021 | 47 | 2021 |
| Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design AK Nigam, R Pollice, A Aspuru-Guzik Digital Discovery, 2022 | 37 | 2022 |
| Quaternary Ammonium Salts as Alkylating Reagents in C–H Activation Chemistry M Spettel, R Pollice, M Schnürch Organic letters 19 (16), 4287-4290, 2017 | 29 | 2017 |
| A materials acceleration platform for organic laser discovery TC Wu, A Aguilar‐Granda, K Hotta, SA Yazdani, R Pollice, J Vestfrid, ... Advanced Materials 35 (6), 2207070, 2023 | 26 | 2023 |
| Compensation of London Dispersion in the Gas Phase and in Aprotic Solvents R Pollice, F Fleckenstein, I Shenderovich, P Chen Angewandte Chemie International Edition 58 (40), 14281-14288, 2019 | 23 | 2019 |
| Mechanistic and Kinetic Studies of the Direct Alkylation of Benzylic Amines: A Formal C(sp3)–H Activation Proceeds Actually via a C(sp2)–H Activation Pathway R Pollice, N Dastbaravardeh, N Marquise, MD Mihovilovic, M Schnürch ACS catalysis 5 (2), 587-595, 2015 | 21 | 2015 |
| Tartarus: A benchmarking platform for realistic and practical inverse molecular design AK Nigam, R Pollice, G Tom, K Jorner, J Willes, L Thiede, A Kundaje, ... Advances in Neural Information Processing Systems 36, 3263-3306, 2023 | 13 | 2023 |
| Investigations of the generality of quaternary ammonium salts as alkylating agents in direct C–H alkylation reactions: solid alternatives for gaseous olefins D Schönbauer, M Spettel, R Pollice, E Pittenauer, M Schnürch Organic & Biomolecular Chemistry 17 (16), 4024-4030, 2019 | 10 | 2019 |
| Expansion of the Concept of Nonlinear Effects in Catalytic Reactions Beyond Asymmetric Catalysis R Pollice, M Schnürch Chemistry-A European Journal 22 (16), 5637-5642, 2016 | 9 | 2016 |
Alan Aspuru-GuzikProfessor of Chemistry and Computer Science, University of Toronto (starting July 1, 2018)在 utoronto.ca 的电子邮件经过验证
