| 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), 2022 | 150 | 2022 |
| Room temperature strain-induced Landau levels in graphene on a wafer-scale platform P Nigge, AC Qu, É Lantagne-Hurtubise, E Mårsell, S Link, G Tom, ... Science advances 5 (11), eaaw5593, 2019 | 90 | 2019 |
| Self-driving laboratories for chemistry and materials science G Tom, SP Schmid, SG Baird, Y Cao, K Darvish, H Hao, S Lo, ... Chemical Reviews 124 (16), 9633-9732, 2024 | 56 | 2024 |
| GAUCHE: A Library for Gaussian Processes in Chemistry RR Griffiths, L Klarner, HB Moss, A Ravuri, S Truong, S Stanton, G Tom, ... arXiv preprint arXiv:2212.04450, 2022 | 47 | 2022 |
| Polymer dots with enhanced photostability, quantum yield, and two-photon cross-section using structurally constrained deep-blue fluorophores DM Mayder, CM Tonge, GD Nguyen, MV Tran, G Tom, GH Darwish, ... Journal of the American Chemical Society 143 (41), 16976-16992, 2021 | 33 | 2021 |
| 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 | 32 | 2023 |
| Calibration and generalizability of probabilistic models on low-data chemical datasets with DIONYSUS G Tom, RJ Hickman, A Zinzuwadia, A Mohajeri, B Sanchez-Lengeling, ... Digital Discovery 2, 759-774, 2023 | 30 | 2023 |
| Design of High-Performance Thermally Activated Delayed Fluorescence Emitters Containing s-Triazine and s-Heptazine with Molecular Orbital Visualization by STM DM Mayder, CM Tonge, GD Nguyen, R Hojo, NR Paisley, J Yu, G Tom, ... Chemistry of Materials 34 (6), 2624-2635, 2022 | 19 | 2022 |
| Molecularly resolved electronic landscapes of differing acceptor–donor interface geometries KA Cochrane, TS Roussy, B Yuan, G Tom, E Mårsell, SA Burke The Journal of Physical Chemistry C 122 (15), 8437-8444, 2018 | 17 | 2018 |
| In silico chemical experiments in the Age of AI: From quantum chemistry to machine learning and back A Aldossary, JA Campos‐Gonzalez‐Angulo, S Pablo‐García, SX Leong, ... Advanced Materials, 2402369, 2024 | 15 | 2024 |
| Small molecule binding to surface-supported single-site transition-metal reaction centres M DeJong, AJA Price, E Mårsell, G Tom, GD Nguyen, ER Johnson, ... Nature Communications 13 (1), 7407, 2022 | 8 | 2022 |
| Machine learning guided aqfep: A fast and efficient absolute free energy perturbation solution for virtual screening JE Crivelli-Decker, Z Beckwith, G Tom, L Le, S Khuttan, R Salomon-Ferrer, ... Journal of Chemical Theory and Computation 20 (16), 7188-7198, 2024 | 7 | 2024 |
| Beyond molecular structure: critically assessing machine learning for designing organic photovoltaic materials and devices M Seifrid, S Lo, DG Choi, G Tom, ML Le, K Li, R Sankar, HT Vuong, ... Journal of Materials Chemistry A 12 (24), 14540-14558, 2024 | 4 | 2024 |
| Assessing multi-objective optimization of molecules with genetic algorithms against relevant baselines N Kusanda, G Tom, R Hickman, AK Nigam, K Jorner, A Aspuru-Guzik AI for Accelerated Materials Design NeurIPS 2022 Workshop, 2022 | 3 | 2022 |
| Stereochemistry-aware string-based molecular generation G Tom, E Yu, N Yoshikawa, K Jorner, A Aspuru-Guzik | 1 | 2024 |
| Ranking over regression for bayesian optimization and molecule selection G Tom, S Lo, S Corapi, A Aspuru-Guzik, B Sanchez-Lengeling arXiv preprint arXiv:2410.09290, 2024 | 1 | 2024 |
| From Molecules to Mixtures: Learning Representations of Olfactory Mixture Similarity using Inductive Biases G Tom, CT Ser, EM Rajaonson, S Lo, HS Park, BK Lee, ... arXiv preprint arXiv:2501.16271, 2025 | | 2025 |
| Towards the prediction of drug solubility in binary solvent mixtures at various temperatures using machine learning Z Bao, G Tom, A Cheng, J Watchorn, A Aspuru-Guzik, C Allen Journal of Cheminformatics 16 (1), 117, 2024 | | 2024 |
| 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), 1-27, 2022 | | 2022 |
| Exponential Advantages in Quantum Machine Learning through Feature Mapping A Nader, K Oppenheimer, G Tom | | 2020 |
Alan Aspuru-GuzikProfessor of Chemistry and Computer Science, University of Toronto (starting July 1, 2018)Adresse e-mail validée de utoronto.ca