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 |
If influence functions are the answer, then what is the question? J Bae, N Ng, A Lo, M Ghassemi, RB Grosse Advances in Neural Information Processing Systems 35, 17953-17967, 2022 | 103 | 2022 |
An RNA foundation model enables discovery of disease mechanisms and candidate therapeutics A Celaj, AJ Gao, TTY Lau, EM Holgersen, A Lo, V Lodaya, CB Cole, ... bioRxiv, 2023.09. 20.558508, 2023 | 23 | 2023 |
Recent advances in the self-referencing embedded strings (SELFIES) library A Lo, R Pollice, AK Nigam, AD White, M Krenn, A Aspuru-Guzik Digital Discovery 2 (4), 897-908, 2023 | 12 | 2023 |
Determining 3D structure from molecular formula and isotopologue rotational spectra in natural abundance with reflection-equivariant diffusion AH Cheng, A Lo, S Miret, BH Pate, A Aspuru-Guzik The Journal of Chemical Physics 160 (12), 2024 | 8* | 2024 |
Stiefel Flow Matching for Moment-Constrained Structure Elucidation A Cheng, A Lo, KLK Lee, S Miret, A Aspuru-Guzik arXiv preprint arXiv:2412.12540, 2024 | | 2024 |