| Group SELFIES: A Robust Fragment-Based Molecular String Representation AH Cheng, A Cai, S Miret, G Malkomes, M Phielipp, A Aspuru-Guzik Digital Discovery, 2023 | 42 | 2023 |
| Closed-loop transfer enables artificial intelligence to yield chemical knowledge NH Angello, DM Friday, C Hwang, S Yi, AH Cheng, TC Torres-Flores, ... Nature 633 (8029), 351-358, 2024 | 14* | 2024 |
| 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 |
| Olympus, enhanced: benchmarking mixed-parameter and multi-objective optimization in chemistry and materials science R Hickman, P Parakh, A Cheng, Q Ai, J Schrier, M Aldeghi, ... | 7 | 2023 |
| Spiers Memorial Lecture: How to do impactful research in artificial intelligence for chemistry and materials science AH Cheng, CT Ser, M Skreta, A Guzmán-Cordero, L Thiede, A Burger, ... Faraday Discussions 256, 10-60, 2025 | 1 | 2025 |
| The Feasibility of Determining the Carbon Framework Geometry of a Molecule from Analysis of the CARBON-13 Isotopologue Rotational Spectra in Natural Abundance KJ Mayer, B Pate, E Patrinely, E Pert, A Cheng, K Baugh, K Hadley, S Lee, ... 74th International Symposium on Molecular Spectroscopy, 2019 | 1 | 2019 |
| Simulating the Folding States of Lattice Proteins within an Oscillatory Environment AH Cheng, CJ Kim, AY Wang, X Zhu, Q Jia, KH DuBay Biophysical Journal 116 (3), 476a, 2019 | 1 | 2019 |
| 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 |
| 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 |
| Studying the Folding Behavior of a 3D Lattice Protein under Oscillatory Conditions Q Jia, X Zhu, A Cheng, CJ Kim, AY Wang, KH DuBay Biophysical Journal 116 (3), 190a, 2019 | | 2019 |
