| 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 | 106 | 2021 |
| Gryffin: An algorithm for Bayesian optimization of categorical variables informed by expert knowledge F Häse, M Aldeghi, RJ Hickman, LM Roch, A Aspuru-Guzik Applied Physics Reviews 8 (3), 031406, 2021 | 41 | 2021 |
| Olympus: a benchmarking framework for noisy optimization and experiment planning F Häse, M Aldeghi, RJ Hickman, LM Roch, M Christensen, E Liles, ... Machine Learning: Science and Technology 2 (3), 035021, 2021 | 33 | 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 | 21 | 2021 |
| General Formalism of Vibronic Hamiltonians for Tetrahedral and Octahedral Systems: Problems That Involve T, E States and t, e Vibrations T Zeng, RJ Hickman, A Kadri, I Seidu Journal of Chemical Theory and Computation 13 (10), 5004-5018, 2017 | 15 | 2017 |
| Golem: An algorithm for robust experiment and process optimization M Aldeghi, F Häse, RJ Hickman, I Tamblyn, A Aspuru-Guzik Chemical science 12 (44), 14792-14807, 2021 | 12 | 2021 |
| General formalism for vibronic Hamiltonians in tetragonal symmetry and beyond RJ Hickman, RA Lang, T Zeng Physical Chemistry Chemical Physics 20 (17), 12312-12322, 2018 | 11 | 2018 |
| Optical monitoring of polymerizations in droplets with high temporal dynamic range AC Cavell, VK Krasecki, G Li, A Sharma, H Sun, MP Thompson, ... Chemical science 11 (10), 2647-2656, 2020 | 8 | 2020 |
| Routescore: Punching the ticket to more efficient materials development M Seifrid, RJ Hickman, A Aguilar-Granda, C Lavigne, J Vestfrid, TC Wu, ... ACS central science 8 (1), 122-131, 2022 | 5 | 2022 |
| A molecular computing approach to solving optimization problems via programmable microdroplet arrays SY Guo, P Friederich, Y Cao, TC Wu, CJ Forman, D Mendoza, ... Matter 4 (4), 1107-1124, 2021 | 5 | 2021 |
| Gemini: Dynamic bias correction for autonomous experimentation and molecular simulation RJ Hickman, F Häse, LM Roch, A Aspuru-Guzik arXiv preprint arXiv:2103.03391, 2021 | 4 | 2021 |
| VHEGEN: A vibronic Hamiltonian expansion generator for trigonal and tetragonal polyatomic systems RA Lang, RJ Hickman, T Zeng Computer Physics Communications, 2019 | 4 | 2019 |
| Bayesian optimization with known experimental and design constraints for chemistry applications RJ Hickman, M Aldeghi, F Häse, A Aspuru-Guzik arXiv preprint arXiv:2203.17241, 2022 | 3 | 2022 |
| Equipping data-driven experiment planning for Self-driving Laboratories with semantic memory: case studies of transfer learning in chemical reaction optimization R Hickman, J Ruža, L Roch, H Tribukait, A García-Durán | 1 | 2022 |
| Molar T Gaudin, I Benlolo, Z Yu Cui, R Hickman, I Tamblyn, A Aspuru-Guzik 10.5281/zenodo.6809291, 2022 | | 2022 |
| Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables P Bannigan, Z Bao, R Hickman, M Aldeghi, F Häse, A Aspuru-Guzik, ... | | 2022 |
| Automated generation of benchmark sets guided by a Bayesian decision maker C Stein, J Proppe, T Gaudin, R Hickman, M Head-Gordon, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| General formalism for vibronic Hamiltonians in tetragonal symmetry and beyond T Zeng, RJ Hickman, R Lang Royal Society of Chemistry, 2018 | | 2018 |
| General formalism for vibronic Hamiltonians in tetragonal symmetry and beyond Supporting Information RJ Hickman, RA Lang, T Zeng | | |
Alan Aspuru-GuzikProfessor of Chemistry and Computer Science, University of Toronto (starting July 1, 2018)Verified email at utoronto.ca
