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Robert Pollice
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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
2242021
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
1372022
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
1192022
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
1172021
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
942017
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
802022
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
722022
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
722021
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
512021
Origin of the Immiscibility of Alkanes and Perfluoroalkanes
R Pollice, P Chen
Journal of the American Chemical Society 141 (8), 3489-3506, 2019
452019
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
432021
A Universal Quantitative Descriptor of the Dispersion Interaction Potential
R Pollice, P Chen
Angewandte Chemie International Edition 58 (29), 9758-9769, 2019
432019
Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design
AK Nigam, R Pollice, A Aspuru-Guzik
Digital Discovery, 2022
302022
Quaternary Ammonium Salts as Alkylating Reagents in C–H Activation Chemistry
M Spettel, R Pollice, M Schnürch
Organic letters 19 (16), 4287-4290, 2017
272017
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
232019
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
212015
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
182023
Guided Discovery of Chemical Reaction Pathways with Imposed Activation
C Lavigne, G dos Passos Gomes, R Pollice, A Aspuru-Guzik
Chemical Science, 2022
9*2022
Tartarus: A benchmarking platform for realistic and practical inverse molecular design
AK Nigam, R Pollice, G Tom, K Jorner, J Willes, LA Thiede, A Kundaje, ...
arXiv preprint arXiv:2209.12487, 2022
82022
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
82016
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