Papers
(# indicates equal contributions, * indicates corresponding authors)
2024
35. "Predicting hydroformylation regioselectivity from literature data via machine learning" (Preview)
Artificial Design
Molecular Catalysis
S. Chen, R. Pollice*
Chem Cat. 2024, 4, 101111.
34. "The Fe-MAN Challenge: Ferrates–Microkinetic Assessment of Numerical Quantum Chemistry"
Reaction Simulation
R. Rahrt, B. Hein-Janke, K. N. Amarasinghe, M. Shafique, M. Feldt, L. Guo, J. N. Harvey, R. Pollice, K. Koszinowski*, R. A. Mata*
J. Phys. Chem. A 2024, 128, 4663.
33. "Application of established computational techniques to identify potential SARS-CoV-2 Nsp14-MTase inhibitors in low data regimes"
Reaction Simulation
Artificial Design
A. Nigam, M. F. D. Hurley, F. Li, E. Konkoĺová, M. Klíma, J. Trylčová, R. Pollice, S. S. Çınaroğlu, R. Levin-Konigsberg, J. Handjaya, M. Schapira, I. Chau, S. Perveen, H.-L. Ng, H. Ü. Kaniskan, Y. Han, S. Singh, C. Gorgulla, A. Kundaje, J. Jin, V. A. Voelz, J. Weber, R. Nencka, E. Boura, M. Vedadi*, A. Aspuru-Guzik*
Digit. Discov. 2024, 3, 1327.
32. "Delocalized, asynchronous, closed-loop discovery of organic laser emitters"
Reaction Simulation
Lab Automation
Artificial Design
F. Strieth-Kalthoff#, H. Hao#, V. Rathore, J. Derasp, T. Gaudin, N. H. Angello, M. Seifrid, E. Trushina, M. Guy, J. Liu, X. Tang, M. Mamada, W. Wang, T. Tsagaantsooj, C. Lavigne, R. Pollice, T. C. Wu, K. Hotta, L. Bodo, S. Li, M. Haddadnia, A. Wolos, R. Roszak, C. T. Ser, C. Bozal-Ginesta, R. J. Hickman, J. Vestfrid, A. Aguilar-Gránda, E. L. Klimareva, R. C. Sigerson, W. Hou, D. Gahler, S. Lach, A. Warzybok, O. Borodin, S. Rohrbach, B. Sanchez-Lengeling, C. Adachi*, B. A. Grzybowski*, L. Cronin*, J. E. Hein*, M. D. Burke*, A. Aspuru-Guzik*
Science 2024, 384, eadk9227.
31. "Computational Investigations of the Detailed Mechanism of Reverse Intersystem Crossing in Inverted Singlet–Triplet Gap Molecules"
Reaction Simulation
D. Valverde#, C. T. Ser#, G. Ricci, K. Jorner, R. Pollice, A. Aspuru-Guzik*, Y. Olivier*
ACS Appl. Mater. Interfaces 2024, In Press.
30. "Ultrafast Computational Screening of Molecules with Inverted Singlet–Triplet Energy Gaps Using the Pariser–Parr–Pople Semiempirical Quantum Chemistry Method"
Reaction Simulation
K. Jorner*, R. Pollice*, C. Lavigne, A. Aspuru-Guzik*
J. Phys. Chem. A 2024, 128, 2445.
29. "Rational Design of Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet"
Reaction Simulation
R. Pollice*, B. Ding, A. Aspuru-Guzik*
Matter 2024, 7, 1161.
28. "Artificial Design of Organic Emitters via a Genetic Algorithm Enhanced by a Deep Neural Network"
Reaction Simulation
Artificial Design
A. Nigam#, R. Pollice#,*, P. Friederich, A. Aspuru-Guzik*
Chem. Sci. 2024, 15, 2618.
2023
27. "Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design"
Artificial Design
A. Nigam, R. Pollice*, G. Tom, K. Jorner, J. Wiles, L. A. Thiede, A. Kundaje, A. Aspuru-Guzik
Advances in Neural Information Processing Systems 2023, 36, 3263.
26. "Unveiling the TADF Emitters with Apparent Negative Singlet-Triplet Gaps: Implications for Exciton Harvesting and OLED Performance"
Reaction Simulation
X. Chen, S. Bagnich, R. Pollice, B. Li, Y. Zhu, R. Saxena, Y. Yin, W. Zhu, A. Aspuru-Guzik*, E. Zysman-Colman*, A. Köhler*, Y. Wang*
Adv. Opt. Mater. 2023, 2301784.
25. "Chromium delivers twice" (News & Views)
Molecular Catalysis
H. Hovorka, R. Pollice*
Nat. Syn. 2023, 2, 1012.
24. "Recent advances in the Self-Referencing Embedding Strings (SELFIES) library"
Artificial Design
A. Lo*, R. Pollice, A. Nigam, A. D. White, M. Krenn, A. Aspuru-Guzik
Digit. Discov. 2023, 2, 897.
23. "Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation"
Artificial Design
R. A. Vargas-Hernández*, K. Jorner, R. Pollice, A. Aspuru-Guzik
J. Chem. Phys. 2023, 158, 104801.
22. "A Materials Acceleration Platform for Organic Laser Discovery"
Reaction Simulation
Lab Automation
Artificial Design
T. C. Wu#, A. A. Granda#, K. Hotta, S. A. Yazdani, R. Pollice, J. Vestfrid, H. Hao, C. Lavigne, M. Seifrid, N. Angello, F. Bencheikh, J. E. Hein, M. Burke, C. Adachi, A. Aspuru-Guzik*
Adv. Mater. 2023, 35, 2207070.
2022
21. "Guided Discovery of Chemical Reaction Pathways with Imposed Activation"
Reaction Simulation
C. Lavigne, G. d. P. Gomes#,*, R. Pollice#,*, A. Aspuru-Guzik*
Chem. Sci. 2022, 13, 13857 - 13871.
20. "SELFIES and the future of molecular string representations"
Artificial Design
Reaction Simulation
M. Krenn*, Q. Ai, S. Barthel, N. Carson, A. Frei, N. C. Frey, P. Friederich, T. Gaudin, A. A. Gayle, K. M. Jablonka, R. F. Lameiro, D. Lemm, A. Lo, S. M. Moosavi, J. M. Nápoles-Duarte, A. Nigam, R. Pollice, K. Rajan, U. Schatzschneider, P. Schwaller, M. Skreta, B. Smit, F. Strieth-Kalthoff, C. Sun, G. Tom, G. F. von Rudorff, A. Wang, A. White, A. Young, R. Yu, A. Aspuru-Guzik*
Patterns 2022, 3, 100588.
19. "On scientific understanding with artificial intelligence"
Artificial Design
M. Krenn*, R. Pollice, S. Y. Guo, M. Aldeghi, A. Cervera-Lierta, P. Friederich, G. d. P. Gomes, F. Häse, A. Jinich, A. Nigam, Z. Yao, A. Aspuru-Guzik*
Nat. Rev. Phys. 2022, 4, 761 - 769.
18. "Autonomous Chemical Experiments: Challenges and Perspectives on Establishing a Self-Driving Lab"
Lab Automation
Artificial Design
M. Seifrid, R. Pollice, A. Aguilar-Granda, Z. M. Chan, K. Hotta, C. T. Ser, J. Vestfrid, T. C. Wu, A. Aspuru-Guzik*
Acc. Chem. Res. 2022, 55, 2454 - 2466.
Prior Papers
17. "Parallel tempered genetic algorithm guided by deep neural networks for inverse molecular design"
Artificial Design
A. Nigam#, R. Pollice#, A. Aspuru-Guzik*
Digit. Discov. 2022, 1, 390 - 404.
16. "A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis"
Molecular Catalysis
Reaction Simulation
Artificial Design
T. Gensch#, G. d. P. Gomes#, P. Friederich#, E. Peters, T. Gaudin, R. Pollice, K. Jorner, A. Nigam, M. Lindner-D'Addario, M. S. Sigman*, A. Aspuru-Guzik*
J. Am. Chem. Soc. 2022, 144, 1205 - 1217.
2021
15. "Assigning Confidence to Molecular Property Prediction"
Artificial Design
Reaction Simulation
A. Nigam, R. Pollice, M. F. D. Hurley, R. J. Hickman, M. Aldeghi, N. Yoshikawa, S. Chithrananda, V. A. Voelz, A. Aspuru-Guzik*
Expert Opin. Drug Discov. 2021, 19, 1009 - 1023.
14. "Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES"
Artificial Design
A. Nigam, R. Pollice, M. Krenn, G. d. P. Gomes, A. Aspuru-Guzik*
Chem. Sci. 2021, 12, 7079 - 7090.
13. "Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet States and Appreciable Fluorescence Rates"
Reaction Simulation
R. Pollice, P. Friederich, C. Lavigne, G. d. P. Gomes, A. Aspuru-Guzik*
Matter 2021, 4, 1654 - 1682.
12. "Data-Driven Strategies for Accelerated Materials Design"
Artificial Design
Reaction Simulation
R. Pollice, G. d. P. Gomes, M. Aldeghi#, R. J. Hickman#, M. Krenn#, C. Lavigne#, M. Lindner-D’Addario#, A. Nigam#, C. T. Ser#, Z. Yao#, A. Aspuru-Guzik*
Acc. Chem. Res. 2021, 54, 849 - 860.
11. "Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning"
Molecular Catalysis
Reaction Simulation
Lab Automation
Artificial Design
G. d. P. Gomes#, R. Pollice#, A. Aspuru-Guzik*
Trends Chem. 2021, 3, 96 - 110.
2019
10. "Compensation of London Dispersion in the Gas Phase and in Aprotic Solvents"
Reaction Simulation
Molecular Catalysis
R. Pollice, F. Fleckenstein, I. G. Shenderovich, P. Chen*
Angew. Chem. Int. Ed. 2019, 58, 14281 - 14288.
9. "A Universal Quantitative Descriptor of the Dispersion Interaction Potential"
Reaction Simulation
R. Pollice, P. Chen*
Angew. Chem. Int. Ed. 2019, 58, 9758 - 9769.
8. "Investigations of the generality of quaternary ammonium salts as alkylating agents in direct C-H alkylation reactions: solid alternatives for gaseous olefins"
Molecular Catalysis
D. Schönbauer, M. Spettel, R. Pollice, E. Pittenauer, M. Schnürch*
Org. Biomol. Chem. 2019, 17, 4024 - 4030.
7. "Origin of the Immiscibility of Alkanes and Perfluoroalkanes"
Reaction Simulation
R. Pollice, P. Chen*
J. Am. Chem. Soc. 2019, 141, 3489 - 3506.
6. "Rhodium-catalyzed Direct Alkylation of Benzylic Amines using Alkyl Bromides"
Molecular Catalysis
M. Anschuber, R. Pollice, M. Schnürch*
J. Am. Chem. Soc. 2019, 150, 127 - 138.
2017
5. "Attenuation of London Dispersion in Dichloromethane Solutions"
Reaction Simulation
Molecular Catalysis
R. Pollice, M. Bot, I. J. Kobylianskii, I. G. Shenderovich, P. Chen*
J. Am. Chem. Soc. 2017, 139, 13126 - 13140.
4. "Quaternary Ammonium Salts as Alkylating Reagents in C–H Activation Chemistry"
Molecular Catalysis
M. Spettel, R. Pollice, M. Schnürch*
Org. Lett. 2017, 19, 4287 - 4290.
2016
3. "Expansion of the Concept of Nonlinear Effects in Catalytic Reactions Beyond Asymmetric Catalysis"
Molecular Catalysis
R. Pollice, M. Schnürch*
Chem. Eur. J. 2016, 22, 5637 - 5642.
2015
2. "Investigations into the Kinetic Modelling of the Direct Alkylation of Benzylic Amines: Dissolution of K2CO3 is responsible for the Observation of an Induction Period"
Molecular Catalysis
R. Pollice, M. Schnürch*
Chem. Eur. J. 2015, 80, 8268 - 8274.
1. "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"
Molecular Catalysis
R. Pollice, N. Dastbaravardeh, N. Marquise, M.D. Mihovilovic, M. Schnürch*
ACS Catal. 2015, 5, 587 - 595.
