| 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 | 327 | 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 | 252 | 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 | 212 | 2022 |
| 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 | 164 | 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 | 156 | 2021 |
| 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 | 150 | 2022 |
| 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 | 116 | 2021 |
| 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 | 103 | 2017 |
| 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 | 68 | 2021 |
| 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 | 59 | 2021 |
| A Universal Quantitative Descriptor of the Dispersion Interaction Potential R Pollice, P Chen Angewandte Chemie International Edition 58 (29), 9758-9769, 2019 | 54 | 2019 |
| Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design AK Nigam, R Pollice, A Aspuru-Guzik Digital Discovery, 2022 | 53 | 2022 |
| Origin of the Immiscibility of Alkanes and Perfluoroalkanes R Pollice, P Chen Journal of the American Chemical Society 141 (8), 3489-3506, 2019 | 53 | 2019 |
| Delocalized, asynchronous, closed-loop discovery of organic laser emitters F Strieth-Kalthoff, H Hao, V Rathore, J Derasp, T Gaudin, NH Angello, ... Science 384 (6697), eadk9227, 2024 | 47 | 2024 |
| 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 | 36 | 2023 |
| 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 | 31 | 2023 |
| Quaternary Ammonium Salts as Alkylating Reagents in C–H Activation Chemistry M Spettel, R Pollice, M Schnürch Organic letters 19 (16), 4287-4290, 2017 | 30 | 2017 |
| 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 | 26 | 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 |
| Ultrafast Computational Screening of Molecules with Inverted Singlet–Triplet Energy Gaps Using the Pariser–Parr–Pople Semiempirical Quantum Chemistry Method K Jorner, R Pollice, C Lavigne, A Aspuru-Guzik The Journal of Physical Chemistry A 128 (12), 2445-2456, 2024 | 15 | 2024 |
Alan Aspuru-GuzikProfessor of Chemistry and Computer Science, University of Toronto (starting July 1, 2018)Verified email at utoronto.ca